diff --git a/.gitignore b/.gitignore
index 4e86a44..0e47725 100644
--- a/.gitignore
+++ b/.gitignore
@@ -167,8 +167,14 @@ cython_debug/
/.claude/
/claude/
.worktrees/
+/AGENTS.md
+/CLAUDE.md
# MD example outputs (large run data)
example/md/**/*.out
example/md/**/*.dat
example/md/**/*.xyz
+
+# Local automation/session artifacts
+/.omc/
+/docs/
diff --git a/README.md b/README.md
index 562afd4..1229ed6 100644
--- a/README.md
+++ b/README.md
@@ -101,6 +101,16 @@ H 0.802 0.842 1.742
| `#scan(method=lbfgs)` | PES scan |
| `#md(ensemble=nvt,mdp=nvt.mdp)` | Molecular dynamics |
+### UMA Options
+
+`#model=uma(...)` accepts the following keys (all optional):
+
+| Key | Values | Default | Notes |
+|-----|--------|---------|-------|
+| `size` | `uma-s-1p1`, `uma-s-1p2`, `uma-m-1p1` | `uma-s-1p1` | Checkpoint variant |
+| `task` | `omol`, `omat`, `oc20`, `odac`, `omc`, `oc22`, `oc25` | inferred from PBC | `omol` for molecules, `omat` for periodic |
+| `inference` | `default`, `turbo` | `default` | `turbo` accelerates fixed-composition GPU workloads (NEB / TS / freq); ignored on CPU |
+
### Coordinates
Inline coordinates:
diff --git a/example/opt/lbfgs/pbc_cu.inp b/example/opt/lbfgs/pbc_cu.inp
index 0ae8917..242ff5e 100644
--- a/example/opt/lbfgs/pbc_cu.inp
+++ b/example/opt/lbfgs/pbc_cu.inp
@@ -3,4 +3,4 @@
#device=gpu0
#pbc(18.19160,18.19160,24.90230,90,90,120)
-XYZ 0 1 /home/user/software/MAPLE/example/opt/lbfgs/pbc_cu.xyz
\ No newline at end of file
+XYZ 0 1 pbc_cu.xyz
diff --git a/example/opt/out2xyz.py b/example/opt/out2xyz.py
deleted file mode 100644
index 582d5a9..0000000
--- a/example/opt/out2xyz.py
+++ /dev/null
@@ -1,55 +0,0 @@
-#!/usr/bin/env python3
-import re
-import sys
-
-# 能匹配元素符号 + 3 个坐标，坐标支持科学计数法
-LINE_RE = re.compile(
- r"\s*\d+\s+([A-Za-z][A-Za-z0-9]*)\s+"
- r"([-+]?\d+(?:\.\d+)?(?:[eE][-+]?\d+)?)\s+"
- r"([-+]?\d+(?:\.\d+)?(?:[eE][-+]?\d+)?)\s+"
- r"([-+]?\d+(?:\.\d+)?(?:[eE][-+]?\d+)?)"
-)
-
-def write_frame(out, frame_idx, atoms):
- """按 XYZ 写一帧"""
- if not atoms:
- return
- out.write(f"{len(atoms)}\n")
- out.write(f"Frame {frame_idx}\n")
- for el, x, y, z in atoms:
- out.write(f"{el} {x} {y} {z}\n")
-
-def process_coordinates(file_path, output_path):
- frame_idx = 0
- in_block = False
- atoms_this_frame = []
-
- with open(file_path, "r") as fin, open(output_path, "w") as fout:
- for line in fin:
- if "Coordinates" in line:
- # 进入新帧前把上一帧写出去
- if in_block:
- frame_idx += 1
- write_frame(fout, frame_idx, atoms_this_frame)
- atoms_this_frame = []
- in_block = True
- continue
-
- if in_block:
- m = LINE_RE.match(line)
- if m:
- el, x, y, z = m.groups()
- atoms_this_frame.append((el, x, y, z))
- # 若遇到非匹配行且已在 block，可选择忽略或判断 block 结束
- # 这里选择忽略，直到下一次遇到 "Coordinates"
-
- # 文件结束，收尾写最后一帧
- if in_block and atoms_this_frame:
- frame_idx += 1
- write_frame(fout, frame_idx, atoms_this_frame)
-
-if __name__ == "__main__":
- if len(sys.argv) != 3:
- print("Usage: python script.py input.out output.xyz")
- sys.exit(1)
- process_coordinates(sys.argv[1], sys.argv[2])
diff --git a/example/scan/C18.out b/example/scan/C18.out
index 426cae8..fbd517d 100644
--- a/example/scan/C18.out
+++ b/example/scan/C18.out
@@ -2370,7 +2370,7 @@ Energy: -1371.493168
======================================================================
Scan completed! Total points: 51Results saved to: /home/user/software/MAPLE/example/scan/C18_scan_final.xyz
-Energy range: -1371.556785 to -1371.492113 eV
+Energy range: -1371.556785 to -1371.492113 Hartree
diff --git a/example/scan/cg/butane_torsion.inp b/example/scan/cg/butane_torsion.inp
new file mode 100644
index 0000000..0089b88
--- /dev/null
+++ b/example/scan/cg/butane_torsion.inp
@@ -0,0 +1,20 @@
+#model=aimnet2nse
+#scan(method=cg,mode=relaxed)
+#device=gpu0
+
+C -0.52081539 1.11161504 -0.13989751
+C 0.59078300 0.29318923 -0.77842290
+C 1.32746823 -0.60957381 0.21152861
+C 0.45259197 -1.70775275 0.79614860
+H -0.94949784 1.80049876 -0.87488523
+H -1.32977057 0.47261032 0.22606643
+H -0.14081339 1.70426027 0.69821742
+H 1.31638081 0.98145785 -1.22807656
+H 0.17655991 -0.30881448 -1.59557540
+H 1.74762224 -0.00673639 1.02502995
+H 2.17359552 -1.07649793 -0.30658812
+H 1.05410451 -2.37229845 1.42471640
+H -0.00260239 -2.31098551 0.00433108
+H -0.34575942 -1.29510299 1.41986360
+
+S 1 2 3 4 5.0 72
diff --git a/example/scan/cg/butane_torsion.out b/example/scan/cg/butane_torsion.out
new file mode 100644
index 0000000..02aecd9
--- /dev/null
+++ b/example/scan/cg/butane_torsion.out
@@ -0,0 +1,3584 @@
+
+**********************************************************************
+* *
+* M A P L E *
+* *
+* MAchine-learning Potential for Landscape Exploration *
+* *
+* *
+* © 2025 University of Pittsburgh. All rights reserved. *
+* Licensed under CC BY 4.0 for academic use. *
+* *
+* Principal Developer: Xujian Wang *
+* *
+**********************************************************************
+
+
+Parsing # commands...
+Global parameter: model = aimnet2nse
+Task set to 'scan'
+Global parameter: device = gpu0
+Parsed configuration:
+----------------------------------------
+Task: scan
+model : aimnet2nse
+method : cg
+mode : relaxed
+device : gpu0
+
+ Coordinates
+**********************************************************************
+
+Group 1 (inline)
+--------------------
+1 C -0.520815 1.111615 -0.139898
+2 C 0.590783 0.293189 -0.778423
+3 C 1.327468 -0.609574 0.211529
+4 C 0.452592 -1.707753 0.796149
+5 H -0.949498 1.800499 -0.874885
+6 H -1.329771 0.472610 0.226066
+7 H -0.140813 1.704260 0.698217
+8 H 1.316381 0.981458 -1.228077
+9 H 0.176560 -0.308814 -1.595575
+10 H 1.747622 -0.006736 1.025030
+11 H 2.173596 -1.076498 -0.306588
+12 H 1.054105 -2.372298 1.424716
+13 H -0.002602 -2.310986 0.004331
+14 H -0.345759 -1.295103 1.419864
+
+======================================================================
+ Constraints and Restraints Summary
+======================================================================
+Scan coordinates: 1
+======================================================================
+
+----------------------------------------------------------------------
+ Scanning combination 1/73: [65.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.5221 1.1150 -0.1416
+1 C 0.5926 0.2931 -0.7785
+2 C 1.3283 -0.6091 0.2099
+3 C 0.4542 -1.7111 0.7977
+4 H -0.9498 1.8002 -0.8715
+5 H -1.3268 0.4747 0.2261
+6 H -0.1427 1.7026 0.6964
+7 H 1.3142 0.9785 -1.2283
+8 H 0.1789 -0.3084 -1.5927
+9 H 1.7462 -0.0071 1.0216
+10 H 2.1722 -1.0740 -0.3042
+11 H 1.0509 -2.3725 1.4235
+12 H -0.0021 -2.3095 0.0070
+13 H -0.3441 -1.2966 1.4170
+
+
+Energy: -158.550599 Convergence criteria Is converged
+Maximum Force: 0.002817 0.002850 Yes
+RMS Force: 0.001413 0.001900 Yes
+Maximum Displacement: 0.000652 0.003150 Yes
+RMS Displacement: 0.000324 0.002100 Yes
+
+SDCG converged at iteration 4 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 2/73: [70.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.5097 1.1384 -0.1444
+1 C 0.5748 0.2763 -0.7795
+2 C 1.3182 -0.5963 0.2282
+3 C 0.4667 -1.7309 0.7851
+4 H -0.9384 1.8304 -0.8663
+5 H -1.3191 0.5204 0.2468
+6 H -0.1056 1.7223 0.6823
+7 H 1.2954 0.9304 -1.2723
+8 H 0.1430 -0.3526 -1.5607
+9 H 1.6937 0.0247 1.0440
+10 H 2.1932 -1.0256 -0.2615
+11 H 1.0573 -2.4002 1.4073
+12 H 0.0301 -2.3195 -0.0216
+13 H -0.3498 -1.3419 1.3951
+
+
+Energy: -158.550443 Convergence criteria Is converged
+Maximum Force: 0.001032 0.002850 Yes
+RMS Force: 0.000505 0.001900 Yes
+Maximum Displacement: 0.000216 0.003150 Yes
+RMS Displacement: 0.000107 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 3/73: [75.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4940 1.1773 -0.1424
+1 C 0.5576 0.2681 -0.7748
+2 C 1.3050 -0.5923 0.2422
+3 C 0.4796 -1.7659 0.7656
+4 H -0.9356 1.8449 -0.8786
+5 H -1.2993 0.5860 0.2949
+6 H -0.0677 1.7906 0.6498
+7 H 1.2751 0.8891 -1.3139
+8 H 0.0923 -0.3752 -1.5221
+9 H 1.6333 0.0317 1.0738
+10 H 2.2128 -0.9845 -0.2195
+11 H 1.0723 -2.4122 1.4087
+12 H 0.0888 -2.3741 -0.0486
+13 H -0.3704 -1.4077 1.3474
+
+
+Energy: -158.550068 Convergence criteria Is converged
+Maximum Force: 0.002327 0.002850 Yes
+RMS Force: 0.001055 0.001900 Yes
+Maximum Displacement: 0.000946 0.003150 Yes
+RMS Displacement: 0.000350 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 4/73: [80.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4844 1.1950 -0.1465
+1 C 0.5342 0.2484 -0.7725
+2 C 1.2890 -0.5782 0.2642
+3 C 0.4908 -1.7806 0.7568
+4 H -0.9290 1.8561 -0.8883
+5 H -1.2943 0.6276 0.3189
+6 H -0.0234 1.8053 0.6290
+7 H 1.2611 0.8555 -1.3150
+8 H 0.0646 -0.4014 -1.5110
+9 H 1.6064 0.0502 1.0963
+10 H 2.2009 -0.9544 -0.2025
+11 H 1.0859 -2.4205 1.4059
+12 H 0.1291 -2.3770 -0.0799
+13 H -0.3810 -1.4501 1.3269
+
+
+Energy: -158.549164 Convergence criteria Is converged
+Maximum Force: 0.002823 0.002850 Yes
+RMS Force: 0.001308 0.001900 Yes
+Maximum Displacement: 0.000603 0.003150 Yes
+RMS Displacement: 0.000289 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 5/73: [85.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4709 1.2316 -0.1509
+1 C 0.5115 0.2400 -0.7647
+2 C 1.2707 -0.5756 0.2816
+3 C 0.5078 -1.8129 0.7424
+4 H -0.9076 1.8855 -0.9036
+5 H -1.2859 0.7085 0.3532
+6 H 0.0277 1.8556 0.5894
+7 H 1.2355 0.7983 -1.3596
+8 H -0.0000 -0.4308 -1.4558
+9 H 1.5241 0.0589 1.1316
+10 H 2.2178 -0.8985 -0.1525
+11 H 1.1145 -2.4429 1.3904
+12 H 0.1960 -2.4106 -0.1129
+13 H -0.3913 -1.5313 1.2937
+
+
+Energy: -158.548802 Convergence criteria Is converged
+Maximum Force: 0.001694 0.002850 Yes
+RMS Force: 0.000706 0.001900 Yes
+Maximum Displacement: 0.000352 0.003150 Yes
+RMS Displacement: 0.000146 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 6/73: [90.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4542 1.2732 -0.1536
+1 C 0.4883 0.2362 -0.7529
+2 C 1.2495 -0.5780 0.2971
+3 C 0.5258 -1.8497 0.7237
+4 H -0.9137 1.8881 -0.9250
+5 H -1.2586 0.7876 0.4038
+6 H 0.0670 1.9350 0.5384
+7 H 1.2120 0.7678 -1.3754
+8 H -0.0508 -0.4333 -1.4222
+9 H 1.4722 0.0470 1.1612
+10 H 2.2154 -0.8717 -0.1208
+11 H 1.1313 -2.4440 1.4053
+12 H 0.2738 -2.4735 -0.1341
+13 H -0.4082 -1.6088 1.2368
+
+
+Energy: -158.548342 Convergence criteria Is converged
+Maximum Force: 0.002811 0.002850 Yes
+RMS Force: 0.001475 0.001900 Yes
+Maximum Displacement: 0.001211 0.003150 Yes
+RMS Displacement: 0.000543 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 7/73: [95.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4417 1.3015 -0.1580
+1 C 0.4644 0.2237 -0.7457
+2 C 1.2304 -0.5715 0.3164
+3 C 0.5408 -1.8741 0.7112
+4 H -0.8994 1.9096 -0.9359
+5 H -1.2414 0.8595 0.4387
+6 H 0.1251 1.9651 0.4935
+7 H 1.1866 0.7093 -1.4023
+8 H -0.1089 -0.4597 -1.3734
+9 H 1.3991 0.0548 1.1933
+10 H 2.2164 -0.8166 -0.0788
+11 H 1.1513 -2.4606 1.3951
+12 H 0.3444 -2.4855 -0.1683
+13 H -0.4171 -1.6796 1.1967
+
+
+Energy: -158.547876 Convergence criteria Is converged
+Maximum Force: 0.001237 0.002850 Yes
+RMS Force: 0.000632 0.001900 Yes
+Maximum Displacement: 0.000284 0.003150 Yes
+RMS Displacement: 0.000132 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 8/73: [100.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4262 1.3244 -0.1646
+1 C 0.4415 0.2091 -0.7394
+2 C 1.2121 -0.5627 0.3355
+3 C 0.5578 -1.8924 0.6978
+4 H -0.8870 1.9261 -0.9465
+5 H -1.2270 0.9064 0.4516
+6 H 0.1612 1.9870 0.4707
+7 H 1.1647 0.6681 -1.4146
+8 H -0.1506 -0.4769 -1.3455
+9 H 1.3531 0.0597 1.2193
+10 H 2.2095 -0.7794 -0.0488
+11 H 1.1693 -2.4729 1.3869
+12 H 0.3843 -2.4967 -0.1924
+13 H -0.4128 -1.7238 1.1724
+
+
+Energy: -158.547013 Convergence criteria Is converged
+Maximum Force: 0.002822 0.002850 Yes
+RMS Force: 0.001418 0.001900 Yes
+Maximum Displacement: 0.000720 0.003150 Yes
+RMS Displacement: 0.000384 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 9/73: [105.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4097 1.3566 -0.1703
+1 C 0.4162 0.2019 -0.7281
+2 C 1.1898 -0.5623 0.3535
+3 C 0.5765 -1.9196 0.6819
+4 H -0.8732 1.9426 -0.9614
+5 H -1.1989 0.9853 0.4863
+6 H 0.2165 2.0261 0.4167
+7 H 1.1304 0.6085 -1.4433
+8 H -0.2166 -0.4873 -1.2869
+9 H 1.2711 0.0493 1.2519
+10 H 2.2080 -0.7249 0.0019
+11 H 1.1916 -2.4843 1.3796
+12 H 0.4635 -2.5168 -0.2212
+13 H -0.4154 -1.7992 1.1219
+
+
+Energy: -158.546808 Convergence criteria Is converged
+Maximum Force: 0.001522 0.002850 Yes
+RMS Force: 0.000788 0.001900 Yes
+Maximum Displacement: 0.000320 0.003150 Yes
+RMS Displacement: 0.000162 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 10/73: [110.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3863 1.3877 -0.1731
+1 C 0.3951 0.1956 -0.7179
+2 C 1.1705 -0.5616 0.3681
+3 C 0.5951 -1.9449 0.6587
+4 H -0.8883 1.9360 -0.9671
+5 H -1.1463 1.0531 0.5363
+6 H 0.2673 2.0811 0.3541
+7 H 1.0914 0.5673 -1.4684
+8 H -0.2752 -0.4865 -1.2392
+9 H 1.2040 0.0308 1.2816
+10 H 2.2052 -0.6896 0.0528
+11 H 1.1889 -2.4802 1.3963
+12 H 0.5516 -2.5523 -0.2440
+13 H -0.4231 -1.8607 1.0443
+
+
+Energy: -158.546667 Convergence criteria Is converged
+Maximum Force: 0.002055 0.002850 Yes
+RMS Force: 0.000974 0.001900 Yes
+Maximum Displacement: 0.000575 0.003150 Yes
+RMS Displacement: 0.000271 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 11/73: [115.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3709 1.4061 -0.1793
+1 C 0.3670 0.1816 -0.7077
+2 C 1.1466 -0.5550 0.3899
+3 C 0.6110 -1.9588 0.6457
+4 H -0.8865 1.9471 -0.9687
+5 H -1.1150 1.1098 0.5629
+6 H 0.3223 2.0888 0.3072
+7 H 1.0691 0.5112 -1.4732
+8 H -0.3211 -0.5021 -1.2032
+9 H 1.1495 0.0322 1.3073
+10 H 2.1885 -0.6389 0.0817
+11 H 1.1932 -2.4905 1.3941
+12 H 0.6180 -2.5429 -0.2719
+13 H -0.4217 -1.9127 0.9976
+
+
+Energy: -158.546277 Convergence criteria Is converged
+Maximum Force: 0.002457 0.002850 Yes
+RMS Force: 0.001115 0.001900 Yes
+Maximum Displacement: 0.000500 0.003150 Yes
+RMS Displacement: 0.000256 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 12/73: [120.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3487 1.4356 -0.1883
+1 C 0.3443 0.1758 -0.6963
+2 C 1.1256 -0.5553 0.4054
+3 C 0.6343 -1.9819 0.6267
+4 H -0.8658 1.9631 -0.9865
+5 H -1.0870 1.1748 0.5735
+6 H 0.3635 2.1200 0.2684
+7 H 1.0227 0.4605 -1.5009
+8 H -0.3846 -0.4972 -1.1444
+9 H 1.0715 0.0073 1.3358
+10 H 2.1827 -0.5956 0.1415
+11 H 1.2211 -2.4996 1.3820
+12 H 0.6762 -2.5602 -0.2943
+13 H -0.4059 -1.9716 0.9600
+
+
+Energy: -158.546283 Convergence criteria Is converged
+Maximum Force: 0.002699 0.002850 Yes
+RMS Force: 0.001107 0.001900 Yes
+Maximum Displacement: 0.000583 0.003150 Yes
+RMS Displacement: 0.000261 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 13/73: [125.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3334 1.4576 -0.1983
+1 C 0.3148 0.1662 -0.6818
+2 C 1.0983 -0.5538 0.4260
+3 C 0.6542 -1.9989 0.6150
+4 H -0.8453 1.9848 -0.9999
+5 H -1.0638 1.2519 0.5851
+6 H 0.4183 2.1248 0.2203
+7 H 0.9903 0.3960 -1.5050
+8 H -0.4428 -0.5008 -1.0944
+9 H 1.0017 -0.0070 1.3645
+10 H 2.1594 -0.5389 0.1798
+11 H 1.2460 -2.5149 1.3673
+12 H 0.7429 -2.5478 -0.3211
+13 H -0.3907 -2.0433 0.9247
+
+
+Energy: -158.546446 Convergence criteria Is converged
+Maximum Force: 0.001957 0.002850 Yes
+RMS Force: 0.000822 0.001900 Yes
+Maximum Displacement: 0.000393 0.003150 Yes
+RMS Displacement: 0.000186 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 14/73: [130.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3057 1.4881 -0.2087
+1 C 0.2949 0.1642 -0.6692
+2 C 1.0783 -0.5573 0.4379
+3 C 0.6814 -2.0218 0.5916
+4 H -0.8188 1.9952 -1.0225
+5 H -1.0320 1.3099 0.5860
+6 H 0.4541 2.1617 0.1862
+7 H 0.9311 0.3488 -1.5355
+8 H -0.5070 -0.4836 -1.0211
+9 H 0.9131 -0.0458 1.3853
+10 H 2.1513 -0.5012 0.2518
+11 H 1.2794 -2.5168 1.3531
+12 H 0.7958 -2.5722 -0.3415
+13 H -0.3661 -2.0933 0.8891
+
+
+Energy: -158.546692 Convergence criteria Is converged
+Maximum Force: 0.002742 0.002850 Yes
+RMS Force: 0.001267 0.001900 Yes
+Maximum Displacement: 0.000592 0.003150 Yes
+RMS Displacement: 0.000303 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 15/73: [135.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.2947 1.4971 -0.2185
+1 C 0.2602 0.1477 -0.6542
+2 C 1.0468 -0.5502 0.4637
+3 C 0.6965 -2.0270 0.5853
+4 H -0.7958 2.0163 -1.0319
+5 H -1.0142 1.3721 0.5914
+6 H 0.5065 2.1369 0.1492
+7 H 0.9145 0.2872 -1.5152
+8 H -0.5517 -0.4957 -0.9976
+9 H 0.8707 -0.0459 1.4154
+10 H 2.1140 -0.4472 0.2647
+11 H 1.3018 -2.5316 1.3346
+12 H 0.8459 -2.5329 -0.3677
+13 H -0.3507 -2.1508 0.8633
+
+
+Energy: -158.547067 Convergence criteria Is converged
+Maximum Force: 0.002804 0.002850 Yes
+RMS Force: 0.001015 0.001900 Yes
+Maximum Displacement: 0.000588 0.003150 Yes
+RMS Displacement: 0.000221 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 16/73: [140.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.2670 1.5223 -0.2316
+1 C 0.2397 0.1448 -0.6403
+2 C 1.0252 -0.5532 0.4757
+3 C 0.7251 -2.0444 0.5638
+4 H -0.7631 2.0282 -1.0545
+5 H -0.9876 1.4254 0.5811
+6 H 0.5429 2.1595 0.1238
+7 H 0.8554 0.2350 -1.5378
+8 H -0.6088 -0.4786 -0.9217
+9 H 0.7829 -0.0834 1.4288
+10 H 2.0980 -0.4056 0.3336
+11 H 1.3381 -2.5337 1.3146
+12 H 0.8884 -2.5445 -0.3909
+13 H -0.3195 -2.1960 0.8379
+
+
+Energy: -158.547707 Convergence criteria Is converged
+Maximum Force: 0.002494 0.002850 Yes
+RMS Force: 0.001430 0.001900 Yes
+Maximum Displacement: 0.001286 0.003150 Yes
+RMS Displacement: 0.000537 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 17/73: [145.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.2516 1.5307 -0.2417
+1 C 0.2069 0.1308 -0.6244
+2 C 0.9942 -0.5482 0.4990
+3 C 0.7422 -2.0481 0.5538
+4 H -0.7363 2.0436 -1.0695
+5 H -0.9681 1.4795 0.5794
+6 H 0.5882 2.1381 0.0943
+7 H 0.8312 0.1822 -1.5174
+8 H -0.6535 -0.4813 -0.8964
+9 H 0.7408 -0.0929 1.4569
+10 H 2.0590 -0.3617 0.3521
+11 H 1.3660 -2.5414 1.2960
+12 H 0.9295 -2.5109 -0.4146
+13 H -0.2987 -2.2445 0.8148
+
+
+Energy: -158.548226 Convergence criteria Is converged
+Maximum Force: 0.002790 0.002850 Yes
+RMS Force: 0.001097 0.001900 Yes
+Maximum Displacement: 0.000572 0.003150 Yes
+RMS Displacement: 0.000226 0.002100 Yes
+
+SDCG converged at iteration 19 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 18/73: [150.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.2257 1.5469 -0.2540
+1 C 0.1825 0.1250 -0.6098
+2 C 0.9698 -0.5492 0.5145
+3 C 0.7675 -2.0572 0.5346
+4 H -0.7009 2.0502 -1.0923
+5 H -0.9417 1.5361 0.5688
+6 H 0.6304 2.1393 0.0665
+7 H 0.7736 0.1317 -1.5286
+8 H -0.7081 -0.4654 -0.8277
+9 H 0.6601 -0.1279 1.4715
+10 H 2.0339 -0.3229 0.4142
+11 H 1.4026 -2.5379 1.2744
+12 H 0.9724 -2.5001 -0.4392
+13 H -0.2666 -2.2927 0.7894
+
+
+Energy: -158.548995 Convergence criteria Is converged
+Maximum Force: 0.002822 0.002850 Yes
+RMS Force: 0.001177 0.001900 Yes
+Maximum Displacement: 0.000601 0.003150 Yes
+RMS Displacement: 0.000252 0.002100 Yes
+
+SDCG converged at iteration 12 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 19/73: [155.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.2108 1.5579 -0.2660
+1 C 0.1487 0.1160 -0.5908
+2 C 0.9367 -0.5497 0.5367
+3 C 0.7866 -2.0633 0.5257
+4 H -0.6683 2.0667 -1.1111
+5 H -0.9143 1.5951 0.5651
+6 H 0.6752 2.1182 0.0301
+7 H 0.7411 0.0711 -1.5060
+8 H -0.7585 -0.4561 -0.7926
+9 H 0.6094 -0.1514 1.4987
+10 H 1.9878 -0.2733 0.4399
+11 H 1.4365 -2.5450 1.2524
+12 H 1.0195 -2.4661 -0.4594
+13 H -0.2397 -2.3442 0.7597
+
+
+Energy: -158.549645 Convergence criteria Is converged
+Maximum Force: 0.002093 0.002850 Yes
+RMS Force: 0.000851 0.001900 Yes
+Maximum Displacement: 0.000430 0.003150 Yes
+RMS Displacement: 0.000201 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 20/73: [160.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.1834 1.5732 -0.2787
+1 C 0.1250 0.1132 -0.5741
+2 C 0.9113 -0.5538 0.5503
+3 C 0.8127 -2.0711 0.5055
+4 H -0.6361 2.0638 -1.1373
+5 H -0.8796 1.6508 0.5567
+6 H 0.7192 2.1195 -0.0056
+7 H 0.6690 0.0326 -1.5175
+8 H -0.8090 -0.4318 -0.7157
+9 H 0.5249 -0.1948 1.5049
+10 H 1.9592 -0.2490 0.5134
+11 H 1.4727 -2.5325 1.2364
+12 H 1.0701 -2.4541 -0.4819
+13 H -0.2062 -2.3902 0.7261
+
+
+Energy: -158.550198 Convergence criteria Is converged
+Maximum Force: 0.002320 0.002850 Yes
+RMS Force: 0.001053 0.001900 Yes
+Maximum Displacement: 0.000578 0.003150 Yes
+RMS Displacement: 0.000260 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 21/73: [165.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.1688 1.5779 -0.2898
+1 C 0.0892 0.1038 -0.5537
+2 C 0.8760 -0.5544 0.5736
+3 C 0.8296 -2.0713 0.4971
+4 H -0.6170 2.0691 -1.1504
+5 H -0.8451 1.6996 0.5563
+6 H 0.7596 2.0931 -0.0446
+7 H 0.6465 -0.0099 -1.4857
+8 H -0.8560 -0.4220 -0.7013
+9 H 0.4940 -0.2155 1.5385
+10 H 1.9130 -0.2162 0.5240
+11 H 1.4936 -2.5322 1.2249
+12 H 1.1164 -2.4154 -0.4963
+13 H -0.1812 -2.4306 0.6898
+
+
+Energy: -158.550595 Convergence criteria Is converged
+Maximum Force: 0.001854 0.002850 Yes
+RMS Force: 0.000674 0.001900 Yes
+Maximum Displacement: 0.000382 0.003150 Yes
+RMS Displacement: 0.000141 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 22/73: [170.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.1409 1.5955 -0.3073
+1 C 0.0673 0.1047 -0.5383
+2 C 0.8533 -0.5616 0.5857
+3 C 0.8606 -2.0807 0.4784
+4 H -0.6007 2.0796 -1.1670
+5 H -0.7894 1.7603 0.5529
+6 H 0.8026 2.1031 -0.1072
+7 H 0.5636 -0.0692 -1.4958
+8 H -0.9073 -0.3815 -0.6095
+9 H 0.3993 -0.2766 1.5365
+10 H 1.8743 -0.1740 0.6089
+11 H 1.5173 -2.5371 1.2169
+12 H 1.1920 -2.4087 -0.5067
+13 H -0.1420 -2.4780 0.6349
+
+
+Energy: -158.550838 Convergence criteria Is converged
+Maximum Force: 0.002389 0.002850 Yes
+RMS Force: 0.001025 0.001900 Yes
+Maximum Displacement: 0.000573 0.003150 Yes
+RMS Displacement: 0.000234 0.002100 Yes
+
+SDCG converged at iteration 18 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 23/73: [175.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.1294 1.5946 -0.3147
+1 C 0.0267 0.0946 -0.5152
+2 C 0.8134 -0.5628 0.6122
+3 C 0.8719 -2.0765 0.4718
+4 H -0.5960 2.0745 -1.1724
+5 H -0.7474 1.8018 0.5593
+6 H 0.8386 2.0664 -0.1497
+7 H 0.5596 -0.0870 -1.4510
+8 H -0.9484 -0.3849 -0.6222
+9 H 0.3922 -0.2799 1.5789
+10 H 1.8296 -0.1630 0.5942
+11 H 1.5230 -2.5304 1.2158
+12 H 1.2375 -2.3605 -0.5144
+13 H -0.1213 -2.5107 0.5898
+
+
+Energy: -158.550981 Convergence criteria Is converged
+Maximum Force: 0.002827 0.002850 Yes
+RMS Force: 0.000968 0.001900 Yes
+Maximum Displacement: 0.000578 0.003150 Yes
+RMS Displacement: 0.000199 0.002100 Yes
+
+SDCG converged at iteration 22 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 24/73: [180.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.1017 1.6031 -0.3301
+1 C 0.0031 0.0959 -0.4978
+2 C 0.7882 -0.5710 0.6248
+3 C 0.8991 -2.0773 0.4534
+4 H -0.5761 2.0686 -1.1924
+5 H -0.6977 1.8429 0.5503
+6 H 0.8794 2.0581 -0.1988
+7 H 0.4838 -0.1287 -1.4530
+8 H -0.9958 -0.3431 -0.5495
+9 H 0.3162 -0.3391 1.5822
+10 H 1.7904 -0.1375 0.6669
+11 H 1.5480 -2.5183 1.2082
+12 H 1.2966 -2.3382 -0.5268
+13 H -0.0837 -2.5395 0.5451
+
+
+Energy: -158.551174 Convergence criteria Is converged
+Maximum Force: 0.002514 0.002850 Yes
+RMS Force: 0.000943 0.001900 Yes
+Maximum Displacement: 0.001023 0.003150 Yes
+RMS Displacement: 0.000349 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 25/73: [185.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0869 1.6033 -0.3411
+1 C -0.0334 0.0893 -0.4759
+2 C 0.7520 -0.5746 0.6477
+3 C 0.9151 -2.0732 0.4454
+4 H -0.5721 2.0697 -1.1977
+5 H -0.6501 1.8914 0.5490
+6 H 0.9148 2.0209 -0.2461
+7 H 0.4576 -0.1491 -1.4229
+8 H -1.0368 -0.3334 -0.5407
+9 H 0.2928 -0.3579 1.6131
+10 H 1.7485 -0.1267 0.6787
+11 H 1.5546 -2.5179 1.2070
+12 H 1.3459 -2.2891 -0.5317
+13 H -0.0523 -2.5769 0.4978
+
+
+Energy: -158.550872 Convergence criteria Is converged
+Maximum Force: 0.002624 0.002850 Yes
+RMS Force: 0.001249 0.001900 Yes
+Maximum Displacement: 0.000832 0.003150 Yes
+RMS Displacement: 0.000342 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 26/73: [190.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0612 1.6059 -0.3559
+1 C -0.0595 0.0889 -0.4587
+2 C 0.7255 -0.5816 0.6629
+3 C 0.9398 -2.0687 0.4292
+4 H -0.5497 2.0632 -1.2141
+5 H -0.6030 1.9194 0.5376
+6 H 0.9494 2.0041 -0.2854
+7 H 0.3956 -0.1869 -1.4142
+8 H -1.0782 -0.3009 -0.4841
+9 H 0.2317 -0.4048 1.6195
+10 H 1.7066 -0.1036 0.7340
+11 H 1.5773 -2.5050 1.1956
+12 H 1.3920 -2.2609 -0.5421
+13 H -0.0165 -2.5932 0.4581
+
+
+Energy: -158.550613 Convergence criteria Is converged
+Maximum Force: 0.002153 0.002850 Yes
+RMS Force: 0.001110 0.001900 Yes
+Maximum Displacement: 0.000726 0.003150 Yes
+RMS Displacement: 0.000288 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 27/73: [195.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0456 1.6048 -0.3691
+1 C -0.0951 0.0833 -0.4383
+2 C 0.6911 -0.5858 0.6855
+3 C 0.9578 -2.0628 0.4216
+4 H -0.5312 2.0696 -1.2260
+5 H -0.5392 1.9885 0.5241
+6 H 0.9916 1.9410 -0.3444
+7 H 0.3327 -0.2279 -1.3922
+8 H -1.1274 -0.2700 -0.4423
+9 H 0.1801 -0.4499 1.6399
+10 H 1.6519 -0.0791 0.7844
+11 H 1.5971 -2.5061 1.1840
+12 H 1.4494 -2.1838 -0.5444
+13 H 0.0367 -2.6458 0.3996
+
+
+Energy: -158.550353 Convergence criteria Is converged
+Maximum Force: 0.002758 0.002850 Yes
+RMS Force: 0.001335 0.001900 Yes
+Maximum Displacement: 0.000609 0.003150 Yes
+RMS Displacement: 0.000318 0.002100 Yes
+
+SDCG converged at iteration 10 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 28/73: [200.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0225 1.6028 -0.3806
+1 C -0.1238 0.0847 -0.4184
+2 C 0.6616 -0.5955 0.7015
+3 C 0.9775 -2.0548 0.4069
+4 H -0.5073 2.0552 -1.2434
+5 H -0.5012 2.0001 0.5146
+6 H 1.0171 1.9253 -0.3701
+7 H 0.2927 -0.2497 -1.3728
+8 H -1.1635 -0.2454 -0.4120
+9 H 0.1428 -0.4848 1.6547
+10 H 1.6133 -0.0684 0.8135
+11 H 1.6198 -2.4851 1.1726
+12 H 1.4798 -2.1602 -0.5531
+13 H 0.0637 -2.6482 0.3690
+
+
+Energy: -158.549655 Convergence criteria Is converged
+Maximum Force: 0.002734 0.002850 Yes
+RMS Force: 0.001180 0.001900 Yes
+Maximum Displacement: 0.000980 0.003150 Yes
+RMS Displacement: 0.000335 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 29/73: [205.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.0020 1.5957 -0.3977
+1 C -0.1499 0.0819 -0.4016
+2 C 0.6350 -0.6001 0.7171
+3 C 1.0016 -2.0409 0.3940
+4 H -0.4957 2.0524 -1.2521
+5 H -0.4461 2.0192 0.5032
+6 H 1.0495 1.8931 -0.4139
+7 H 0.2303 -0.2825 -1.3609
+8 H -1.1967 -0.2147 -0.3631
+9 H 0.0916 -0.5275 1.6578
+10 H 1.5695 -0.0505 0.8670
+11 H 1.6319 -2.4789 1.1668
+12 H 1.5257 -2.1169 -0.5575
+13 H 0.1013 -2.6543 0.3234
+
+
+Energy: -158.548826 Convergence criteria Is converged
+Maximum Force: 0.002825 0.002850 Yes
+RMS Force: 0.001407 0.001900 Yes
+Maximum Displacement: 0.000806 0.003150 Yes
+RMS Displacement: 0.000412 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 30/73: [210.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.0215 1.5921 -0.4104
+1 C -0.1812 0.0817 -0.3813
+2 C 0.6037 -0.6087 0.7354
+3 C 1.0204 -2.0320 0.3831
+4 H -0.4810 2.0443 -1.2635
+5 H -0.3825 2.0510 0.4928
+6 H 1.0793 1.8471 -0.4640
+7 H 0.1770 -0.3147 -1.3330
+8 H -1.2391 -0.1784 -0.3305
+9 H 0.0521 -0.5753 1.6756
+10 H 1.5155 -0.0335 0.9052
+11 H 1.6465 -2.4667 1.1600
+12 H 1.5734 -2.0600 -0.5552
+13 H 0.1442 -2.6711 0.2681
+
+
+Energy: -158.548157 Convergence criteria Is converged
+Maximum Force: 0.002776 0.002850 Yes
+RMS Force: 0.001254 0.001900 Yes
+Maximum Displacement: 0.000576 0.003150 Yes
+RMS Displacement: 0.000278 0.002100 Yes
+
+SDCG converged at iteration 11 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 31/73: [215.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.0448 1.5823 -0.4279
+1 C -0.2071 0.0813 -0.3648
+2 C 0.5779 -0.6156 0.7507
+3 C 1.0439 -2.0155 0.3718
+4 H -0.4698 2.0397 -1.2701
+5 H -0.3266 2.0626 0.4785
+6 H 1.1058 1.8101 -0.5088
+7 H 0.1159 -0.3405 -1.3205
+8 H -1.2701 -0.1435 -0.2853
+9 H 0.0059 -0.6211 1.6779
+10 H 1.4730 -0.0223 0.9564
+11 H 1.6562 -2.4592 1.1538
+12 H 1.6168 -2.0132 -0.5533
+13 H 0.1831 -2.6693 0.2241
+
+
+Energy: -158.547433 Convergence criteria Is converged
+Maximum Force: 0.002743 0.002850 Yes
+RMS Force: 0.001417 0.001900 Yes
+Maximum Displacement: 0.000566 0.003150 Yes
+RMS Displacement: 0.000300 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 32/73: [220.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.0652 1.5728 -0.4421
+1 C -0.2357 0.0816 -0.3455
+2 C 0.5486 -0.6241 0.7670
+3 C 1.0633 -2.0004 0.3615
+4 H -0.4516 2.0311 -1.2828
+5 H -0.2629 2.0871 0.4630
+6 H 1.1312 1.7601 -0.5561
+7 H 0.0525 -0.3721 -1.2969
+8 H -1.3056 -0.0964 -0.2445
+9 H -0.0357 -0.6790 1.6846
+10 H 1.4187 -0.0072 1.0053
+11 H 1.6735 -2.4455 1.1447
+12 H 1.6593 -1.9536 -0.5478
+13 H 0.2291 -2.6784 0.1721
+
+
+Energy: -158.546963 Convergence criteria Is converged
+Maximum Force: 0.002745 0.002850 Yes
+RMS Force: 0.001206 0.001900 Yes
+Maximum Displacement: 0.000570 0.003150 Yes
+RMS Displacement: 0.000249 0.002100 Yes
+
+SDCG converged at iteration 19 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 33/73: [225.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.0873 1.5608 -0.4589
+1 C -0.2617 0.0826 -0.3285
+2 C 0.5227 -0.6323 0.7820
+3 C 1.0851 -1.9822 0.3513
+4 H -0.4363 2.0227 -1.2930
+5 H -0.1958 2.0999 0.4460
+6 H 1.1551 1.7064 -0.6071
+7 H -0.0204 -0.4021 -1.2784
+8 H -1.3344 -0.0489 -0.1937
+9 H -0.0832 -0.7373 1.6809
+10 H 1.3650 0.0050 1.0647
+11 H 1.6874 -2.4330 1.1369
+12 H 1.7036 -1.8904 -0.5389
+13 H 0.2754 -2.6752 0.1192
+
+
+Energy: -158.546658 Convergence criteria Is converged
+Maximum Force: 0.002520 0.002850 Yes
+RMS Force: 0.001242 0.001900 Yes
+Maximum Displacement: 0.000613 0.003150 Yes
+RMS Displacement: 0.000307 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 34/73: [230.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.1088 1.5465 -0.4755
+1 C -0.2870 0.0824 -0.3102
+2 C 0.4957 -0.6396 0.7959
+3 C 1.1061 -1.9619 0.3417
+4 H -0.4239 2.0153 -1.3021
+5 H -0.1335 2.1069 0.4274
+6 H 1.1787 1.6567 -0.6534
+7 H -0.0869 -0.4249 -1.2560
+8 H -1.3596 -0.0044 -0.1488
+9 H -0.1246 -0.7911 1.6770
+10 H 1.3122 0.0109 1.1158
+11 H 1.6992 -2.4222 1.1311
+12 H 1.7446 -1.8315 -0.5323
+13 H 0.3201 -2.6671 0.0720
+
+
+Energy: -158.546332 Convergence criteria Is converged
+Maximum Force: 0.002392 0.002850 Yes
+RMS Force: 0.001340 0.001900 Yes
+Maximum Displacement: 0.000890 0.003150 Yes
+RMS Displacement: 0.000409 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 35/73: [235.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.1304 1.5296 -0.4913
+1 C -0.3126 0.0831 -0.2929
+2 C 0.4697 -0.6475 0.8104
+3 C 1.1259 -1.9392 0.3320
+4 H -0.3980 2.0003 -1.3183
+5 H -0.0642 2.1200 0.4047
+6 H 1.1989 1.5886 -0.6972
+7 H -0.1688 -0.4526 -1.2317
+8 H -1.3835 0.0535 -0.0956
+9 H -0.1701 -0.8588 1.6665
+10 H 1.2500 0.0184 1.1802
+11 H 1.7216 -2.4004 1.1176
+12 H 1.7781 -1.7559 -0.5216
+13 H 0.3724 -2.6631 0.0198
+
+
+Energy: -158.546360 Convergence criteria Is converged
+Maximum Force: 0.001593 0.002850 Yes
+RMS Force: 0.000665 0.001900 Yes
+Maximum Displacement: 0.000332 0.003150 Yes
+RMS Displacement: 0.000141 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 36/73: [240.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.1556 1.5050 -0.5141
+1 C -0.3322 0.0806 -0.2799
+2 C 0.4493 -0.6506 0.8220
+3 C 1.1518 -1.9074 0.3233
+4 H -0.3886 1.9942 -1.3195
+5 H 0.0057 2.0968 0.3897
+6 H 1.2186 1.5316 -0.7517
+7 H -0.2487 -0.4806 -1.2125
+8 H -1.3921 0.0914 -0.0320
+9 H -0.2221 -0.9053 1.6402
+10 H 1.1932 0.0270 1.2453
+11 H 1.7254 -2.3925 1.1106
+12 H 1.8230 -1.6898 -0.5069
+13 H 0.4109 -2.6246 -0.0320
+
+
+Energy: -158.546394 Convergence criteria Is converged
+Maximum Force: 0.002301 0.002850 Yes
+RMS Force: 0.001094 0.001900 Yes
+Maximum Displacement: 0.000631 0.003150 Yes
+RMS Displacement: 0.000291 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 37/73: [245.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.1710 1.4933 -0.5212
+1 C -0.3608 0.0877 -0.2559
+2 C 0.4173 -0.6662 0.8353
+3 C 1.1624 -1.8921 0.3144
+4 H -0.3685 1.9766 -1.3334
+5 H 0.0630 2.1220 0.3624
+6 H 1.2294 1.4733 -0.7802
+7 H -0.2958 -0.4856 -1.1807
+8 H -1.4210 0.1445 -0.0141
+9 H -0.2396 -0.9648 1.6508
+10 H 1.1439 0.0186 1.2728
+11 H 1.7428 -2.3696 1.1014
+12 H 1.8410 -1.6274 -0.4961
+13 H 0.4646 -2.6342 -0.0731
+
+
+Energy: -158.546452 Convergence criteria Is converged
+Maximum Force: 0.002723 0.002850 Yes
+RMS Force: 0.001033 0.001900 Yes
+Maximum Displacement: 0.000574 0.003150 Yes
+RMS Displacement: 0.000216 0.002100 Yes
+
+SDCG converged at iteration 18 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 38/73: [250.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.1947 1.4714 -0.5390
+1 C -0.3796 0.0904 -0.2407
+2 C 0.3964 -0.6746 0.8446
+3 C 1.1838 -1.8638 0.3045
+4 H -0.3403 1.9602 -1.3503
+5 H 0.1048 2.1080 0.3410
+6 H 1.2507 1.4232 -0.8018
+7 H -0.3663 -0.5011 -1.1587
+8 H -1.4269 0.1843 0.0415
+9 H -0.2831 -1.0116 1.6257
+10 H 1.0911 0.0167 1.3266
+11 H 1.7665 -2.3458 1.0864
+12 H 1.8591 -1.5718 -0.4987
+13 H 0.4987 -2.6096 -0.0983
+
+
+Energy: -158.546767 Convergence criteria Is converged
+Maximum Force: 0.002772 0.002850 Yes
+RMS Force: 0.001284 0.001900 Yes
+Maximum Displacement: 0.000580 0.003150 Yes
+RMS Displacement: 0.000292 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 39/73: [255.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.2155 1.4478 -0.5503
+1 C -0.4037 0.0917 -0.2209
+2 C 0.3688 -0.6832 0.8566
+3 C 1.1979 -1.8353 0.2943
+4 H -0.3034 1.9334 -1.3746
+5 H 0.1671 2.1157 0.3095
+6 H 1.2659 1.3459 -0.8255
+7 H -0.4505 -0.5148 -1.1260
+8 H -1.4348 0.2475 0.0943
+9 H -0.3202 -1.0812 1.6006
+10 H 1.0234 0.0089 1.3874
+11 H 1.7983 -2.3094 1.0684
+12 H 1.8709 -1.4906 -0.4917
+13 H 0.5547 -2.6006 -0.1397
+
+
+Energy: -158.547482 Convergence criteria Is converged
+Maximum Force: 0.001354 0.002850 Yes
+RMS Force: 0.000585 0.001900 Yes
+Maximum Displacement: 0.000291 0.003150 Yes
+RMS Displacement: 0.000122 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 40/73: [260.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.2381 1.4175 -0.5678
+1 C -0.4218 0.0911 -0.2047
+2 C 0.3468 -0.6882 0.8653
+3 C 1.2169 -1.7991 0.2863
+4 H -0.2756 1.9182 -1.3871
+5 H 0.2169 2.0883 0.2904
+6 H 1.2827 1.2809 -0.8500
+7 H -0.5189 -0.5329 -1.0953
+8 H -1.4336 0.2859 0.1457
+9 H -0.3572 -1.1246 1.5712
+10 H 0.9633 0.0089 1.4358
+11 H 1.8183 -2.2875 1.0515
+12 H 1.8866 -1.4211 -0.4873
+13 H 0.5874 -2.5616 -0.1715
+
+
+Energy: -158.547974 Convergence criteria Is converged
+Maximum Force: 0.001637 0.002850 Yes
+RMS Force: 0.000968 0.001900 Yes
+Maximum Displacement: 0.000699 0.003150 Yes
+RMS Displacement: 0.000276 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 41/73: [265.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.2547 1.3985 -0.5781
+1 C -0.4430 0.0995 -0.1844
+2 C 0.3215 -0.7032 0.8736
+3 C 1.2293 -1.7760 0.2786
+4 H -0.2538 1.8912 -1.4051
+5 H 0.2700 2.0962 0.2598
+6 H 1.2896 1.2204 -0.8725
+7 H -0.5816 -0.5266 -1.0672
+8 H -1.4394 0.3371 0.1850
+9 H -0.3840 -1.1805 1.5520
+10 H 0.9129 -0.0133 1.4775
+11 H 1.8380 -2.2547 1.0439
+12 H 1.8972 -1.3582 -0.4754
+13 H 0.6387 -2.5548 -0.2051
+
+
+Energy: -158.548509 Convergence criteria Is converged
+Maximum Force: 0.001196 0.002850 Yes
+RMS Force: 0.000523 0.001900 Yes
+Maximum Displacement: 0.000308 0.003150 Yes
+RMS Displacement: 0.000129 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 42/73: [270.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.2758 1.3661 -0.5961
+1 C -0.4590 0.1011 -0.1700
+2 C 0.3022 -0.7097 0.8808
+3 C 1.2476 -1.7380 0.2723
+4 H -0.2330 1.8770 -1.4118
+5 H 0.3194 2.0580 0.2449
+6 H 1.3011 1.1537 -0.8963
+7 H -0.6443 -0.5413 -1.0336
+8 H -1.4380 0.3777 0.2136
+9 H -0.4004 -1.2231 1.5327
+10 H 0.8534 -0.0158 1.5191
+11 H 1.8499 -2.2358 1.0304
+12 H 1.9097 -1.2881 -0.4665
+13 H 0.6654 -2.5059 -0.2370
+
+
+Energy: -158.548873 Convergence criteria Is converged
+Maximum Force: 0.002706 0.002850 Yes
+RMS Force: 0.001427 0.001900 Yes
+Maximum Displacement: 0.000588 0.003150 Yes
+RMS Displacement: 0.000311 0.002100 Yes
+
+SDCG converged at iteration 13 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 43/73: [275.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.2892 1.3499 -0.6027
+1 C -0.4792 0.1132 -0.1472
+2 C 0.2758 -0.7283 0.8866
+3 C 1.2560 -1.7189 0.2656
+4 H -0.2164 1.8495 -1.4268
+5 H 0.3631 2.0680 0.2149
+6 H 1.3036 1.1069 -0.9154
+7 H -0.6841 -0.5210 -1.0145
+8 H -1.4477 0.4146 0.2501
+9 H -0.4293 -1.2655 1.5199
+10 H 0.8236 -0.0458 1.5428
+11 H 1.8647 -2.2039 1.0261
+12 H 1.9181 -1.2397 -0.4541
+13 H 0.7126 -2.5030 -0.2629
+
+
+Energy: -158.549159 Convergence criteria Is converged
+Maximum Force: 0.002675 0.002850 Yes
+RMS Force: 0.001276 0.001900 Yes
+Maximum Displacement: 0.000574 0.003150 Yes
+RMS Displacement: 0.000288 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 44/73: [280.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3059 1.3212 -0.6154
+1 C -0.4966 0.1179 -0.1284
+2 C 0.2528 -0.7387 0.8928
+3 C 1.2686 -1.6860 0.2603
+4 H -0.1914 1.8170 -1.4475
+5 H 0.4232 2.0561 0.1819
+6 H 1.3049 1.0318 -0.9419
+7 H -0.7653 -0.5110 -0.9799
+8 H -1.4332 0.4714 0.3033
+9 H -0.4584 -1.3243 1.4757
+10 H 0.7603 -0.0762 1.5972
+11 H 1.8872 -2.1647 1.0176
+12 H 1.9269 -1.1632 -0.4338
+13 H 0.7651 -2.4753 -0.2993
+
+
+Energy: -158.549691 Convergence criteria Is converged
+Maximum Force: 0.001410 0.002850 Yes
+RMS Force: 0.000594 0.001900 Yes
+Maximum Displacement: 0.000282 0.003150 Yes
+RMS Displacement: 0.000124 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 45/73: [285.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3199 1.2870 -0.6318
+1 C -0.5121 0.1210 -0.1119
+2 C 0.2322 -0.7470 0.8985
+3 C 1.2821 -1.6479 0.2596
+4 H -0.1767 1.8061 -1.4507
+5 H 0.4796 2.0158 0.1658
+6 H 1.3013 0.9645 -0.9784
+7 H -0.8139 -0.5123 -0.9509
+8 H -1.4301 0.5013 0.3355
+9 H -0.4794 -1.3568 1.4545
+10 H 0.7136 -0.0884 1.6268
+11 H 1.8942 -2.1508 1.0075
+12 H 1.9439 -1.0940 -0.4056
+13 H 0.7953 -2.4228 -0.3367
+
+
+Energy: -158.549770 Convergence criteria Is converged
+Maximum Force: 0.002533 0.002850 Yes
+RMS Force: 0.001276 0.001900 Yes
+Maximum Displacement: 0.001180 0.003150 Yes
+RMS Displacement: 0.000440 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 46/73: [290.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3295 1.2738 -0.6441
+1 C -0.5233 0.1366 -0.0920
+2 C 0.2130 -0.7668 0.8973
+3 C 1.2944 -1.6316 0.2585
+4 H -0.1765 1.7875 -1.4592
+5 H 0.5173 2.0137 0.1370
+6 H 1.2964 0.9305 -1.0046
+7 H -0.8528 -0.4890 -0.9288
+8 H -1.4268 0.5385 0.3645
+9 H -0.4960 -1.3958 1.4338
+10 H 0.6822 -0.1215 1.6481
+11 H 1.8979 -2.1316 1.0135
+12 H 1.9581 -1.0587 -0.3851
+13 H 0.8365 -2.4096 -0.3563
+
+
+Energy: -158.549332 Convergence criteria Is converged
+Maximum Force: 0.002785 0.002850 Yes
+RMS Force: 0.001406 0.001900 Yes
+Maximum Displacement: 0.000638 0.003150 Yes
+RMS Displacement: 0.000313 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 47/73: [295.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3378 1.2551 -0.6601
+1 C -0.5323 0.1487 -0.0740
+2 C 0.1958 -0.7826 0.8955
+3 C 1.3083 -1.6098 0.2608
+4 H -0.1742 1.7674 -1.4722
+5 H 0.5644 2.0026 0.1037
+6 H 1.2856 0.8840 -1.0412
+7 H -0.9123 -0.4646 -0.8992
+8 H -1.4060 0.5831 0.4107
+9 H -0.5188 -1.4407 1.3888
+10 H 0.6355 -0.1609 1.6839
+11 H 1.9063 -2.1101 1.0199
+12 H 1.9762 -1.0111 -0.3529
+13 H 0.8837 -2.3852 -0.3811
+
+
+Energy: -158.549034 Convergence criteria Is converged
+Maximum Force: 0.002625 0.002850 Yes
+RMS Force: 0.001408 0.001900 Yes
+Maximum Displacement: 0.000805 0.003150 Yes
+RMS Displacement: 0.000358 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 48/73: [300.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3441 1.2369 -0.6772
+1 C -0.5406 0.1605 -0.0563
+2 C 0.1790 -0.7979 0.8932
+3 C 1.3224 -1.5888 0.2653
+4 H -0.1776 1.7533 -1.4810
+5 H 0.6114 1.9870 0.0719
+6 H 1.2706 0.8393 -1.0826
+7 H -0.9646 -0.4399 -0.8700
+8 H -1.3844 0.6235 0.4528
+9 H -0.5384 -1.4808 1.3454
+10 H 0.5922 -0.1990 1.7135
+11 H 1.9097 -2.0959 1.0286
+12 H 1.9972 -0.9656 -0.3153
+13 H 0.9288 -2.3566 -0.4060
+
+
+Energy: -158.548498 Convergence criteria Is converged
+Maximum Force: 0.002577 0.002850 Yes
+RMS Force: 0.001443 0.001900 Yes
+Maximum Displacement: 0.000615 0.003150 Yes
+RMS Displacement: 0.000344 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 49/73: [305.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3487 1.2190 -0.6949
+1 C -0.5471 0.1728 -0.0395
+2 C 0.1639 -0.8132 0.8897
+3 C 1.3363 -1.5682 0.2716
+4 H -0.1843 1.7418 -1.4865
+5 H 0.6609 1.9675 0.0377
+6 H 1.2489 0.7932 -1.1281
+7 H -1.0148 -0.4133 -0.8398
+8 H -1.3600 0.6625 0.4943
+9 H -0.5567 -1.5189 1.3001
+10 H 0.5495 -0.2387 1.7405
+11 H 1.9094 -2.0854 1.0385
+12 H 2.0187 -0.9196 -0.2697
+13 H 0.9763 -2.3235 -0.4315
+
+
+Energy: -158.547860 Convergence criteria Is converged
+Maximum Force: 0.002665 0.002850 Yes
+RMS Force: 0.001452 0.001900 Yes
+Maximum Displacement: 0.000588 0.003150 Yes
+RMS Displacement: 0.000341 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 50/73: [310.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3521 1.1974 -0.7158
+1 C -0.5553 0.1825 -0.0242
+2 C 0.1489 -0.8262 0.8887
+3 C 1.3518 -1.5439 0.2808
+4 H -0.1960 1.7312 -1.4894
+5 H 0.7292 1.9378 -0.0070
+6 H 1.2109 0.7310 -1.1912
+7 H -1.0796 -0.3799 -0.8028
+8 H -1.3217 0.7089 0.5450
+9 H -0.5755 -1.5626 1.2374
+10 H 0.4958 -0.2888 1.7765
+11 H 1.9048 -2.0771 1.0515
+12 H 2.0454 -0.8589 -0.1996
+13 H 1.0390 -2.2753 -0.4675
+
+
+Energy: -158.547521 Convergence criteria Is converged
+Maximum Force: 0.002601 0.002850 Yes
+RMS Force: 0.001064 0.001900 Yes
+Maximum Displacement: 0.000541 0.003150 Yes
+RMS Displacement: 0.000218 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 51/73: [315.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3534 1.1730 -0.7379
+1 C -0.5614 0.1913 -0.0104
+2 C 0.1358 -0.8377 0.8867
+3 C 1.3669 -1.5172 0.2928
+4 H -0.2096 1.7363 -1.4793
+5 H 0.7962 1.8911 -0.0443
+6 H 1.1655 0.6729 -1.2584
+7 H -1.1241 -0.3573 -0.7714
+8 H -1.2954 0.7413 0.5779
+9 H -0.5866 -1.5928 1.1952
+10 H 0.4536 -0.3237 1.7985
+11 H 1.8911 -2.0860 1.0582
+12 H 2.0733 -0.8033 -0.1216
+13 H 1.0912 -2.2118 -0.5036
+
+
+Energy: -158.547122 Convergence criteria Is converged
+Maximum Force: 0.002669 0.002850 Yes
+RMS Force: 0.001063 0.001900 Yes
+Maximum Displacement: 0.000542 0.003150 Yes
+RMS Displacement: 0.000215 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 52/73: [320.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3541 1.1448 -0.7617
+1 C -0.5676 0.1986 0.0020
+2 C 0.1238 -0.8476 0.8856
+3 C 1.3825 -1.4868 0.3066
+4 H -0.2184 1.7427 -1.4684
+5 H 0.8683 1.8333 -0.0874
+6 H 1.1107 0.6064 -1.3264
+7 H -1.1753 -0.3320 -0.7362
+8 H -1.2619 0.7749 0.6125
+9 H -0.5959 -1.6230 1.1457
+10 H 0.4057 -0.3630 1.8244
+11 H 1.8790 -2.0953 1.0601
+12 H 2.0963 -0.7413 -0.0341
+13 H 1.1485 -2.1358 -0.5401
+
+
+Energy: -158.546849 Convergence criteria Is converged
+Maximum Force: 0.002803 0.002850 Yes
+RMS Force: 0.000973 0.001900 Yes
+Maximum Displacement: 0.000586 0.003150 Yes
+RMS Displacement: 0.000199 0.002100 Yes
+
+SDCG converged at iteration 22 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 53/73: [325.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3539 1.1211 -0.7816
+1 C -0.5717 0.2083 0.0161
+2 C 0.1115 -0.8596 0.8815
+3 C 1.3952 -1.4613 0.3188
+4 H -0.2213 1.7494 -1.4589
+5 H 0.9171 1.7841 -0.1200
+6 H 1.0700 0.5608 -1.3762
+7 H -1.2046 -0.3130 -0.7091
+8 H -1.2426 0.7998 0.6361
+9 H -0.6034 -1.6463 1.1148
+10 H 0.3731 -0.3906 1.8353
+11 H 1.8708 -2.1037 1.0575
+12 H 2.1135 -0.6990 0.0303
+13 H 1.1883 -2.0741 -0.5621
+
+
+Energy: -158.546137 Convergence criteria Is converged
+Maximum Force: 0.002819 0.002850 Yes
+RMS Force: 0.001201 0.001900 Yes
+Maximum Displacement: 0.000594 0.003150 Yes
+RMS Displacement: 0.000250 0.002100 Yes
+
+SDCG converged at iteration 19 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 54/73: [330.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3532 1.1003 -0.8011
+1 C -0.5740 0.2194 0.0301
+2 C 0.1005 -0.8727 0.8757
+3 C 1.4078 -1.4389 0.3310
+4 H -0.2240 1.7463 -1.4599
+5 H 0.9613 1.7456 -0.1619
+6 H 1.0289 0.5143 -1.4178
+7 H -1.2465 -0.2797 -0.6748
+8 H -1.2068 0.8310 0.6699
+9 H -0.6114 -1.6736 1.0639
+10 H 0.3316 -0.4356 1.8525
+11 H 1.8699 -2.1010 1.0607
+12 H 2.1230 -0.6569 0.0913
+13 H 1.2364 -2.0227 -0.5771
+
+
+Energy: -158.545391 Convergence criteria Is converged
+Maximum Force: 0.002840 0.002850 Yes
+RMS Force: 0.001240 0.001900 Yes
+Maximum Displacement: 0.000599 0.003150 Yes
+RMS Displacement: 0.000260 0.002100 Yes
+
+SDCG converged at iteration 19 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 55/73: [335.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3508 1.0805 -0.8216
+1 C -0.5746 0.2306 0.0434
+2 C 0.0908 -0.8853 0.8688
+3 C 1.4209 -1.4176 0.3449
+4 H -0.2280 1.7431 -1.4621
+5 H 1.0015 1.7070 -0.2064
+6 H 0.9852 0.4710 -1.4593
+7 H -1.2894 -0.2432 -0.6366
+8 H -1.1639 0.8626 0.7042
+9 H -0.6169 -1.6999 1.0066
+10 H 0.2869 -0.4845 1.8681
+11 H 1.8694 -2.0985 1.0657
+12 H 2.1321 -0.6185 0.1542
+13 H 1.2851 -1.9715 -0.5873
+
+
+Energy: -158.544729 Convergence criteria Is converged
+Maximum Force: 0.002811 0.002850 Yes
+RMS Force: 0.001209 0.001900 Yes
+Maximum Displacement: 0.000576 0.003150 Yes
+RMS Displacement: 0.000254 0.002100 Yes
+
+SDCG converged at iteration 19 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 56/73: [340.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3469 1.0615 -0.8422
+1 C -0.5737 0.2417 0.0563
+2 C 0.0820 -0.8974 0.8606
+3 C 1.4335 -1.3973 0.3602
+4 H -0.2332 1.7412 -1.4637
+5 H 1.0378 1.6678 -0.2513
+6 H 0.9397 0.4316 -1.5002
+7 H -1.3285 -0.2066 -0.5970
+8 H -1.1187 0.8925 0.7362
+9 H -0.6196 -1.7238 0.9484
+10 H 0.2426 -0.5328 1.8799
+11 H 1.8682 -2.0975 1.0712
+12 H 2.1406 -0.5844 0.2178
+13 H 1.3323 -1.9206 -0.5937
+
+
+Energy: -158.544123 Convergence criteria Is converged
+Maximum Force: 0.002821 0.002850 Yes
+RMS Force: 0.001259 0.001900 Yes
+Maximum Displacement: 0.000589 0.003150 Yes
+RMS Displacement: 0.000282 0.002100 Yes
+
+SDCG converged at iteration 18 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 57/73: [345.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3414 1.0398 -0.8655
+1 C -0.5735 0.2518 0.0674
+2 C 0.0743 -0.9086 0.8542
+3 C 1.4473 -1.3745 0.3784
+4 H -0.2401 1.7368 -1.4659
+5 H 1.0821 1.6185 -0.3106
+6 H 0.8770 0.3841 -1.5483
+7 H -1.3795 -0.1585 -0.5448
+8 H -1.0523 0.9279 0.7743
+9 H -0.6175 -1.7496 0.8680
+10 H 0.1843 -0.5964 1.8949
+11 H 1.8663 -2.0943 1.0788
+12 H 2.1464 -0.5448 0.3009
+13 H 1.3935 -1.8564 -0.5995
+
+
+Energy: -158.543933 Convergence criteria Is converged
+Maximum Force: 0.002545 0.002850 Yes
+RMS Force: 0.000919 0.001900 Yes
+Maximum Displacement: 0.000525 0.003150 Yes
+RMS Displacement: 0.000193 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 58/73: [350.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3351 1.0188 -0.8854
+1 C -0.5700 0.2616 0.0797
+2 C 0.0670 -0.9189 0.8442
+3 C 1.4579 -1.3528 0.3956
+4 H -0.2391 1.7443 -1.4579
+5 H 1.1072 1.5675 -0.3432
+6 H 0.8345 0.3557 -1.5872
+7 H -1.3979 -0.1383 -0.5106
+8 H -1.0220 0.9499 0.7902
+9 H -0.6141 -1.7668 0.8314
+10 H 0.1505 -0.6239 1.8929
+11 H 1.8612 -2.1024 1.0733
+12 H 2.1567 -0.5209 0.3596
+13 H 1.4228 -1.7977 -0.6003
+
+
+Energy: -158.543416 Convergence criteria Is converged
+Maximum Force: 0.002844 0.002850 Yes
+RMS Force: 0.001273 0.001900 Yes
+Maximum Displacement: 0.000577 0.003150 Yes
+RMS Displacement: 0.000274 0.002100 Yes
+
+SDCG converged at iteration 18 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 59/73: [355.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3299 1.0012 -0.9027
+1 C -0.5663 0.2731 0.0936
+2 C 0.0587 -0.9311 0.8332
+3 C 1.4674 -1.3347 0.4103
+4 H -0.2427 1.7379 -1.4628
+5 H 1.1331 1.5326 -0.3890
+6 H 0.7891 0.3182 -1.6132
+7 H -1.4275 -0.0973 -0.4672
+8 H -0.9696 0.9754 0.8196
+9 H -0.6123 -1.7847 0.7686
+10 H 0.1078 -0.6750 1.8941
+11 H 1.8626 -2.0963 1.0796
+12 H 2.1526 -0.4905 0.4161
+13 H 1.4672 -1.7529 -0.5979
+
+
+Energy: -158.543095 Convergence criteria Is converged
+Maximum Force: 0.002768 0.002850 Yes
+RMS Force: 0.001298 0.001900 Yes
+Maximum Displacement: 0.000578 0.003150 Yes
+RMS Displacement: 0.000271 0.002100 Yes
+
+SDCG converged at iteration 19 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 60/73: [360.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3224 0.9821 -0.9208
+1 C -0.5610 0.2837 0.1061
+2 C 0.0521 -0.9419 0.8215
+3 C 1.4762 -1.3153 0.4276
+4 H -0.2477 1.7282 -1.4706
+5 H 1.1575 1.4946 -0.4413
+6 H 0.7372 0.2791 -1.6394
+7 H -1.4639 -0.0493 -0.4103
+8 H -0.8987 1.0037 0.8503
+9 H -0.6031 -1.8017 0.6887
+10 H 0.0518 -0.7361 1.8940
+11 H 1.8655 -2.0869 1.0887
+12 H 2.1455 -0.4597 0.4787
+13 H 1.5161 -1.7046 -0.5906
+
+
+Energy: -158.543192 Convergence criteria Is converged
+Maximum Force: 0.002649 0.002850 Yes
+RMS Force: 0.001316 0.001900 Yes
+Maximum Displacement: 0.001086 0.003150 Yes
+RMS Displacement: 0.000406 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 61/73: [365.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3135 0.9628 -0.9403
+1 C -0.5566 0.2931 0.1193
+2 C 0.0443 -0.9518 0.8105
+3 C 1.4857 -1.2960 0.4467
+4 H -0.2558 1.7173 -1.4799
+5 H 1.1812 1.4542 -0.4991
+6 H 0.6783 0.2386 -1.6664
+7 H -1.5001 0.0040 -0.3431
+8 H -0.8138 1.0304 0.8800
+9 H -0.5874 -1.8143 0.5970
+10 H -0.0123 -0.8035 1.8885
+11 H 1.8680 -2.0768 1.1014
+12 H 2.1357 -0.4288 0.5479
+13 H 1.5690 -1.6534 -0.5801
+
+
+Energy: -158.543553 Convergence criteria Is converged
+Maximum Force: 0.001759 0.002850 Yes
+RMS Force: 0.000739 0.001900 Yes
+Maximum Displacement: 0.000379 0.003150 Yes
+RMS Displacement: 0.000165 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 62/73: [370.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.3027 0.9424 -0.9586
+1 C -0.5491 0.3016 0.1311
+2 C 0.0388 -0.9600 0.7974
+3 C 1.4930 -1.2761 0.4672
+4 H -0.2530 1.7226 -1.4746
+5 H 1.1910 1.4056 -0.5282
+6 H 0.6371 0.2172 -1.6973
+7 H -1.5113 0.0245 -0.3019
+8 H -0.7727 1.0513 0.8886
+9 H -0.5731 -1.8274 0.5543
+10 H -0.0492 -0.8308 1.8770
+11 H 1.8655 -2.0820 1.0959
+12 H 2.1410 -0.4125 0.6010
+13 H 1.5890 -1.6006 -0.5694
+
+
+Energy: -158.543712 Convergence criteria Is converged
+Maximum Force: 0.002787 0.002850 Yes
+RMS Force: 0.001337 0.001900 Yes
+Maximum Displacement: 0.000681 0.003150 Yes
+RMS Displacement: 0.000331 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 63/73: [375.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.2915 0.9279 -0.9767
+1 C -0.5406 0.3117 0.1438
+2 C 0.0333 -0.9697 0.7828
+3 C 1.5012 -1.2620 0.4871
+4 H -0.2708 1.7078 -1.4868
+5 H 1.2102 1.3749 -0.5978
+6 H 0.5696 0.1785 -1.7164
+7 H -1.5377 0.0869 -0.2326
+8 H -0.6781 1.0650 0.9217
+9 H -0.5589 -1.8257 0.4542
+10 H -0.1090 -0.9053 1.8608
+11 H 1.8657 -2.0697 1.1190
+12 H 2.1209 -0.3861 0.6739
+13 H 1.6524 -1.5583 -0.5505
+
+
+Energy: -158.544566 Convergence criteria Is converged
+Maximum Force: 0.001648 0.002850 Yes
+RMS Force: 0.000671 0.001900 Yes
+Maximum Displacement: 0.000353 0.003150 Yes
+RMS Displacement: 0.000151 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 64/73: [380.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.2775 0.9074 -0.9955
+1 C -0.5316 0.3193 0.1545
+2 C 0.0292 -0.9766 0.7691
+3 C 1.5077 -1.2425 0.5106
+4 H -0.2670 1.7164 -1.4781
+5 H 1.2177 1.3193 -0.6286
+6 H 0.5202 0.1622 -1.7511
+7 H -1.5431 0.1058 -0.1941
+8 H -0.6380 1.0831 0.9251
+9 H -0.5410 -1.8356 0.4151
+10 H -0.1415 -0.9296 1.8456
+11 H 1.8614 -2.0784 1.1106
+12 H 2.1270 -0.3759 0.7354
+13 H 1.6715 -1.4989 -0.5361
+
+
+Energy: -158.545134 Convergence criteria Is converged
+Maximum Force: 0.002828 0.002850 Yes
+RMS Force: 0.001380 0.001900 Yes
+Maximum Displacement: 0.000649 0.003150 Yes
+RMS Displacement: 0.000339 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 65/73: [385.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.2647 0.8933 -1.0122
+1 C -0.5205 0.3289 0.1669
+2 C 0.0251 -0.9852 0.7524
+3 C 1.5140 -1.2294 0.5312
+4 H -0.2857 1.7025 -1.4888
+5 H 1.2314 1.2865 -0.6999
+6 H 0.4478 0.1254 -1.7636
+7 H -1.5567 0.1668 -0.1274
+8 H -0.5439 1.0861 0.9542
+9 H -0.5255 -1.8232 0.3186
+10 H -0.1937 -0.9998 1.8194
+11 H 1.8600 -2.0674 1.1337
+12 H 2.0995 -0.3533 0.8094
+13 H 1.7335 -1.4555 -0.5115
+
+
+Energy: -158.546281 Convergence criteria Is converged
+Maximum Force: 0.001632 0.002850 Yes
+RMS Force: 0.000640 0.001900 Yes
+Maximum Displacement: 0.000333 0.003150 Yes
+RMS Displacement: 0.000142 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 66/73: [390.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.2497 0.8708 -1.0289
+1 C -0.5107 0.3360 0.1779
+2 C 0.0210 -0.9915 0.7378
+3 C 1.5177 -1.2084 0.5549
+4 H -0.2756 1.7095 -1.4808
+5 H 1.2364 1.2246 -0.7307
+6 H 0.3939 0.1063 -1.7915
+7 H -1.5582 0.1893 -0.0901
+8 H -0.5017 1.1006 0.9562
+9 H -0.5063 -1.8291 0.2787
+10 H -0.2226 -1.0266 1.8009
+11 H 1.8586 -2.0731 1.1203
+12 H 2.0971 -0.3420 0.8720
+13 H 1.7503 -1.3905 -0.4942
+
+
+Energy: -158.547044 Convergence criteria Is converged
+Maximum Force: 0.002724 0.002850 Yes
+RMS Force: 0.001327 0.001900 Yes
+Maximum Displacement: 0.000660 0.003150 Yes
+RMS Displacement: 0.000340 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 67/73: [395.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.2356 0.8590 -1.0435
+1 C -0.4965 0.3455 0.1904
+2 C 0.0181 -0.9994 0.7184
+3 C 1.5221 -1.1980 0.5755
+4 H -0.2988 1.6940 -1.4931
+5 H 1.2411 1.1994 -0.7998
+6 H 0.3263 0.0732 -1.7938
+7 H -1.5602 0.2486 -0.0245
+8 H -0.4078 1.0953 0.9807
+9 H -0.4886 -1.8080 0.1854
+10 H -0.2693 -1.0928 1.7653
+11 H 1.8564 -2.0612 1.1483
+12 H 2.0634 -0.3232 0.9367
+13 H 1.8081 -1.3565 -0.4635
+
+
+Energy: -158.548160 Convergence criteria Is converged
+Maximum Force: 0.001117 0.002850 Yes
+RMS Force: 0.000471 0.001900 Yes
+Maximum Displacement: 0.000255 0.003150 Yes
+RMS Displacement: 0.000106 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 68/73: [400.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.2171 0.8309 -1.0638
+1 C -0.4871 0.3510 0.1986
+2 C 0.0159 -1.0038 0.7058
+3 C 1.5264 -1.1718 0.6045
+4 H -0.2772 1.7037 -1.4859
+5 H 1.2489 1.1027 -0.8464
+6 H 0.2368 0.0508 -1.8257
+7 H -1.5605 0.2804 0.0254
+8 H -0.3474 1.1032 0.9784
+9 H -0.4591 -1.8033 0.1324
+10 H -0.3069 -1.1299 1.7387
+11 H 1.8613 -2.0671 1.1248
+12 H 2.0485 -0.3155 1.0328
+13 H 1.8330 -1.2552 -0.4370
+
+
+Energy: -158.548983 Convergence criteria Is converged
+Maximum Force: 0.002218 0.002850 Yes
+RMS Force: 0.000703 0.001900 Yes
+Maximum Displacement: 0.000459 0.003150 Yes
+RMS Displacement: 0.000148 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 69/73: [405.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.2009 0.8317 -1.0768
+1 C -0.4665 0.3622 0.2101
+2 C 0.0169 -1.0120 0.6809
+3 C 1.5311 -1.1744 0.6246
+4 H -0.3091 1.6992 -1.4900
+5 H 1.2402 1.1117 -0.9054
+6 H 0.1935 0.0392 -1.8248
+7 H -1.5441 0.3136 0.0533
+8 H -0.2997 1.0994 0.9971
+9 H -0.4557 -1.7923 0.0823
+10 H -0.3177 -1.1624 1.7074
+11 H 1.8503 -2.0687 1.1553
+12 H 2.0267 -0.3130 1.0720
+13 H 1.8831 -1.2584 -0.4035
+
+
+Energy: -158.549488 Convergence criteria Is converged
+Maximum Force: 0.002492 0.002850 Yes
+RMS Force: 0.000949 0.001900 Yes
+Maximum Displacement: 0.000585 0.003150 Yes
+RMS Displacement: 0.000253 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 70/73: [410.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.1782 0.8212 -1.0949
+1 C -0.4505 0.3698 0.2174
+2 C 0.0190 -1.0171 0.6626
+3 C 1.5351 -1.1665 0.6542
+4 H -0.3309 1.6927 -1.4991
+5 H 1.2225 1.0879 -0.9438
+6 H 0.1470 0.0277 -1.8408
+7 H -1.5369 0.3524 0.1176
+8 H -0.2202 1.1013 0.9965
+9 H -0.4206 -1.7781 0.0124
+10 H -0.3635 -1.2066 1.6668
+11 H 1.8476 -2.0656 1.1794
+12 H 2.0186 -0.3092 1.1217
+13 H 1.9045 -1.2340 -0.3673
+
+
+Energy: -158.549939 Convergence criteria Is converged
+Maximum Force: 0.002351 0.002850 Yes
+RMS Force: 0.001053 0.001900 Yes
+Maximum Displacement: 0.000572 0.003150 Yes
+RMS Displacement: 0.000284 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 71/73: [415.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.1557 0.8171 -1.1106
+1 C -0.4304 0.3769 0.2250
+2 C 0.0223 -1.0209 0.6405
+3 C 1.5384 -1.1650 0.6817
+4 H -0.3580 1.6915 -1.5040
+5 H 1.2112 1.0682 -1.0076
+6 H 0.0810 0.0175 -1.8480
+7 H -1.5193 0.3902 0.1661
+8 H -0.1507 1.0939 1.0002
+9 H -0.3956 -1.7574 -0.0496
+10 H -0.3910 -1.2458 1.6244
+11 H 1.8400 -2.0693 1.2056
+12 H 1.9945 -0.3118 1.1843
+13 H 1.9517 -1.2093 -0.3258
+
+
+Energy: -158.550167 Convergence criteria Is converged
+Maximum Force: 0.001231 0.002850 Yes
+RMS Force: 0.000529 0.001900 Yes
+Maximum Displacement: 0.000237 0.003150 Yes
+RMS Displacement: 0.000129 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 72/73: [420.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.1156 0.8056 -1.1484
+1 C -0.4160 0.3789 0.2153
+2 C 0.0374 -1.0187 0.6321
+3 C 1.5522 -1.1572 0.7358
+4 H -0.3584 1.7271 -1.4808
+5 H 1.1900 0.9844 -1.0956
+6 H -0.0543 0.0417 -1.9080
+7 H -1.5068 0.4206 0.2067
+8 H -0.0877 1.1052 0.9600
+9 H -0.3309 -1.7507 -0.0881
+10 H -0.4153 -1.2779 1.5910
+11 H 1.8266 -2.1068 1.1910
+12 H 1.9941 -0.3550 1.3279
+13 H 2.0032 -1.1212 -0.2564
+
+
+Energy: -158.550457 Convergence criteria Is converged
+Maximum Force: 0.002592 0.002850 Yes
+RMS Force: 0.001068 0.001900 Yes
+Maximum Displacement: 0.000580 0.003150 Yes
+RMS Displacement: 0.000236 0.002100 Yes
+
+SDCG converged at iteration 18 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 73/73: [425.30]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: CG only
+max_step: 0.2
+max_iter: 256
+sd_enabled: False
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C 0.0987 0.8072 -1.1582
+1 C -0.3893 0.3887 0.2231
+2 C 0.0440 -1.0239 0.6038
+3 C 1.5538 -1.1610 0.7549
+4 H -0.3718 1.7301 -1.4891
+5 H 1.1772 0.9704 -1.1463
+6 H -0.1054 0.0323 -1.8977
+7 H -1.4806 0.4277 0.2301
+8 H -0.0500 1.0999 0.9798
+9 H -0.3332 -1.7404 -0.1297
+10 H -0.4231 -1.2824 1.5563
+11 H 1.8288 -2.1114 1.2062
+12 H 1.9612 -0.3574 1.3693
+13 H 2.0396 -1.1040 -0.2201
+
+
+Energy: -158.550174 Convergence criteria Is converged
+Maximum Force: 0.002495 0.002850 Yes
+RMS Force: 0.001202 0.001900 Yes
+Maximum Displacement: 0.000713 0.003150 Yes
+RMS Displacement: 0.000380 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: CG).
+
+======================================================================
+Scan completed! Total points: 73Results saved to: /home/axie/MAPLE/MAPLE-fork/example/scan/cg/butane_torsion_scan_final.xyz
+Energy range: -158.551174 to -158.543095 Hartree
+
+
+
+Program started: 2026-05-15 22:07:55
+
+======================================================================
+ TIMING SUMMARY
+======================================================================
+Input Reading....................................... 0.231 s ( 0.4 %)
+ Settings Parsing.................................... 0.228 s ( 98.8 %)
+ Coordinate Section Parsing.......................... 0.000 s ( 0.2 %)
+ Post-Processing Expansion........................... 0.000 s ( 0.0 %)
+MLP Initialization.................................. 0.268 s ( 0.5 %)
+Job Dispatching..................................... 54.172 s ( 99.1 %)
+ Scan................................................ 54.168 s ( 100.0 %)
+ Optimization (×73).................................. 54.144 s ( 100.0 %)
+======================================================================
+Total wall time: 54.672 s
+Total CPU time: 49.437 s
+======================================================================
+
+Program ended: 2026-05-15 22:08:50
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 54 seconds 671 msec
diff --git a/example/scan/cg/butane_torsion_scan_final.xyz b/example/scan/cg/butane_torsion_scan_final.xyz
new file mode 100644
index 0000000..0245cad
--- /dev/null
+++ b/example/scan/cg/butane_torsion_scan_final.xyz
@@ -0,0 +1,1168 @@
+14
+Scanning combination 1/73: [65.2970] Energy = -158.5505988745
+C -0.5221052419 1.1150195031 -0.1416315728
+C 0.5926189572 0.2931045125 -0.7784712598
+C 1.3282824833 -0.6091159104 0.2099450331
+C 0.4542495736 -1.7111054306 0.7976559901
+H -0.9498488354 1.8001980696 -0.8714993584
+H -1.3268260451 0.4747253814 0.2260868966
+H -0.1427054543 1.7026155615 0.6963944517
+H 1.3142329515 0.9784586267 -1.2282786517
+H 0.1788652552 -0.3083829046 -1.5926815946
+H 1.7461522918 -0.0070500782 1.0216217891
+H 2.1722468442 -1.0739911260 -0.3042330192
+H 1.0509126344 -2.3724967038 1.4235121442
+H -0.0021417079 -2.3095424416 0.0070353635
+H -0.3440865169 -1.2965678996 1.4170001581
+14
+Scanning combination 2/73: [70.2970] Energy = -158.5504425154
+C -0.5096762493 1.1383531890 -0.1443738000
+C 0.5748078403 0.2763264875 -0.7795472383
+C 1.3181992109 -0.5962663089 0.2281961097
+C 0.4667008626 -1.7309356010 0.7850786535
+H -0.9384372227 1.8304405178 -0.8663122365
+H -1.3191372579 0.5203838319 0.2467644727
+H -0.1056451448 1.7223069374 0.6823353478
+H 1.2953977978 0.9303961505 -1.2722815718
+H 0.1430487105 -0.3525760461 -1.5606947408
+H 1.6937094500 0.0247145183 1.0439788187
+H 2.1932128796 -1.0256283659 -0.2615414420
+H 1.0573382138 -2.4002265477 1.4073418851
+H 0.0301206602 -2.3194720903 -0.0215895389
+H -0.3497925643 -1.3419475120 1.3951016529
+14
+Scanning combination 3/73: [75.2970] Energy = -158.5500681006
+C -0.4940314314 1.1773209173 -0.1424490354
+C 0.5576233435 0.2681005603 -0.7748014712
+C 1.3049823375 -0.5923199124 0.2421659429
+C 0.4795719992 -1.7658901923 0.7655991403
+H -0.9355555773 1.8448944967 -0.8786380568
+H -1.2992762731 0.5859855610 0.2949093344
+H -0.0676900586 1.7905733240 0.6498492564
+H 1.2750719245 0.8891433268 -1.3139255344
+H 0.0923003277 -0.3751574386 -1.5220547720
+H 1.6333446939 0.0316507022 1.0737545622
+H 2.2128328251 -0.9844754714 -0.2194627997
+H 1.0723361894 -2.4121622572 1.4086570731
+H 0.0887680731 -2.3741334053 -0.0485857929
+H -0.3704311805 -1.4076610580 1.3474385369
+14
+Scanning combination 4/73: [80.2970] Energy = -158.5491644034
+C -0.4844030626 1.1949890686 -0.1465049113
+C 0.5342442365 0.2484274500 -0.7725477403
+C 1.2889946256 -0.5781923021 0.2641554678
+C 0.4908390481 -1.7806127595 0.7567869118
+H -0.9290391651 1.8560531558 -0.8882632312
+H -1.2942653195 0.6276280734 0.3189185486
+H -0.0234242539 1.8053325859 0.6290397071
+H 1.2610652403 0.8554682970 -1.3149617997
+H 0.0645911288 -0.4014243205 -1.5109731824
+H 1.6063966027 0.0502176858 1.0963268898
+H 2.2009474196 -0.9544452173 -0.2024834484
+H 1.0858569438 -2.4205007397 1.4059460914
+H 0.1290742895 -2.3769831723 -0.0798526757
+H -0.3810305426 -1.4500886497 1.3268697520
+14
+Scanning combination 5/73: [85.2970] Energy = -158.5488018715
+C -0.4709330928 1.2315910722 -0.1508594641
+C 0.5114952856 0.2400143463 -0.7647383422
+C 1.2706511971 -0.5755665409 0.2816475405
+C 0.5078275807 -1.8129258378 0.7423854953
+H -0.9075871583 1.8854537639 -0.9035542137
+H -1.2858663413 0.7085499997 0.3532270777
+H 0.0276804689 1.8555756808 0.5894296398
+H 1.2355338826 0.7982742111 -1.3596464719
+H -0.0000359046 -0.4307501551 -1.4557826895
+H 1.5241446227 0.0588593197 1.1315758538
+H 2.2177989529 -0.8984740690 -0.1524547638
+H 1.1144524623 -2.4428528198 1.3904209442
+H 0.1960152454 -2.4106013158 -0.1129253763
+H -0.3913300136 -1.5312785000 1.2937311425
+14
+Scanning combination 6/73: [90.2970] Energy = -158.5483422376
+C -0.4541990090 1.2732351141 -0.1535920838
+C 0.4882793107 0.2362351223 -0.7528880952
+C 1.2494745283 -0.5780380186 0.2971205716
+C 0.5258078798 -1.8496858390 0.7237453550
+H -0.9137036568 1.8880848466 -0.9250298869
+H -1.2586246989 0.7875809235 0.4037576442
+H 0.0670388596 1.9349510895 0.5384349882
+H 1.2120322761 0.7678374960 -1.3753649790
+H -0.0507815363 -0.4333181597 -1.4221809054
+H 1.4722492837 0.0469753513 1.1611817665
+H 2.2154150104 -0.8716854186 -0.1207961917
+H 1.1312571406 -2.4439768491 1.4053124737
+H 0.2737962454 -2.4734780735 -0.1340549416
+H -0.4081944345 -1.6088484379 1.2368106627
+14
+Scanning combination 7/73: [95.2970] Energy = -158.5478756916
+C -0.4416753451 1.3015206455 -0.1579950080
+C 0.4643639684 0.2236703225 -0.7457157409
+C 1.2303649239 -0.5715329261 0.3164488083
+C 0.5407569969 -1.8740992012 0.7112295876
+H -0.8994403784 1.9095618603 -0.9359081964
+H -1.2414143440 0.8595028540 0.4386950683
+H 0.1251445996 1.9651106053 0.4934635448
+H 1.1865832211 0.7092578657 -1.4022607953
+H -0.1088808892 -0.4596799660 -1.3734169010
+H 1.3990538926 0.0548447243 1.1932545395
+H 2.2163593804 -0.8165546466 -0.0788140380
+H 1.1512870842 -2.4606256523 1.3950787481
+H 0.3444187290 -2.4855103982 -0.1683482339
+H -0.4170746381 -1.6795969362 1.1967449950
+14
+Scanning combination 8/73: [100.2970] Energy = -158.5470128490
+C -0.4262205383 1.3243706039 -0.1646353995
+C 0.4415123973 0.2090573931 -0.7394388405
+C 1.2120814257 -0.5627131416 0.3355039624
+C 0.5578443811 -1.8923624884 0.6978331085
+H -0.8870143452 1.9260791996 -0.9465001445
+H -1.2270191088 0.9063638067 0.4515780648
+H 0.1611720865 1.9870362875 0.4707366691
+H 1.1647131525 0.6680986710 -1.4145951054
+H -0.1506312203 -0.4768525447 -1.3454954912
+H 1.3530801938 0.0596621660 1.2193458158
+H 2.2095340349 -0.7794363952 -0.0488107702
+H 1.1692764120 -2.4728601100 1.3869448550
+H 0.3843158960 -2.4967468606 -0.1923745769
+H -0.4127975638 -1.7238274415 1.1723642326
+14
+Scanning combination 9/73: [105.2970] Energy = -158.5468078265
+C -0.4096659019 1.3565655158 -0.1703440608
+C 0.4162156308 0.2019222659 -0.7281035899
+C 1.1897988889 -0.5622785943 0.3534641336
+C 0.5764633880 -1.9196062943 0.6818839047
+H -0.8732284349 1.9426457253 -0.9613879541
+H -1.1989376641 0.9853222582 0.4863158066
+H 0.2165274904 2.0260720337 0.4167181552
+H 1.1303808661 0.6084904416 -1.4432971509
+H -0.2165717706 -0.4873489594 -1.2869292803
+H 1.2710829623 0.0493250105 1.2518710817
+H 2.2080477791 -0.7248724162 0.0019456410
+H 1.1916382767 -2.4843346704 1.3795738888
+H 0.4635098654 -2.5168327980 -0.2212002031
+H -0.4154141770 -1.7992003677 1.1219460077
+14
+Scanning combination 10/73: [110.2970] Energy = -158.5466667881
+C -0.3863412274 1.3877365242 -0.1730516542
+C 0.3951426977 0.1955788139 -0.7179309623
+C 1.1705080112 -0.5616169835 0.3681403384
+C 0.5951426123 -1.9448650720 0.6587295230
+H -0.8883223278 1.9359581773 -0.9671259455
+H -1.1462672408 1.0531143077 0.5362747386
+H 0.2672864726 2.0811358235 0.3540527201
+H 1.0914453840 0.5672854488 -1.4684421321
+H -0.2752489243 -0.4864922714 -1.2391964694
+H 1.2040279485 0.0307619529 1.2815578410
+H 2.2051613295 -0.6895586272 0.0528435026
+H 1.1888573534 -2.4801641652 1.3963153113
+H 0.5515677351 -2.5523457607 -0.2440070419
+H -0.4231126254 -1.8606590150 1.0442966102
+14
+Scanning combination 11/73: [115.2970] Energy = -158.5462773275
+C -0.3709315050 1.4061079210 -0.1792939574
+C 0.3670417224 0.1816283410 -0.7077051369
+C 1.1466302157 -0.5549889496 0.3899253623
+C 0.6109613347 -1.9588369108 0.6457446134
+H -0.8865333713 1.9471491535 -0.9686596431
+H -1.1150159266 1.1098043175 0.5629060535
+H 0.3222791675 2.0887957888 0.3072047860
+H 1.0690825718 0.5111805218 -1.4732060680
+H -0.3210848081 -0.5020735972 -1.2031661937
+H 1.1494817555 0.0322028164 1.3073344472
+H 2.1884503538 -0.6389490201 0.0816647467
+H 1.1932311687 -2.4904892368 1.3940554925
+H 0.6179695836 -2.5429123412 -0.2719120649
+H -0.4217150527 -1.9127496554 0.9975639444
+14
+Scanning combination 12/73: [120.2970] Energy = -158.5462830160
+C -0.3487312477 1.4355847051 -0.1882628071
+C 0.3442997385 0.1757645095 -0.6962989126
+C 1.1256373979 -0.5552817228 0.4054468107
+C 0.6343270291 -1.9818951764 0.6266565739
+H -0.8657743620 1.9630567823 -0.9865072618
+H -1.0869821352 1.1748189479 0.5735066311
+H 0.3635249499 2.1200443554 0.2683666072
+H 1.0226781244 0.4605196246 -1.5009301433
+H -0.3846346848 -0.4971517958 -1.1444205449
+H 1.0714601012 0.0073486995 1.3357596576
+H 2.1827171399 -0.5956413010 0.1414919489
+H 1.2210649353 -2.4995518643 1.3819835182
+H 0.6761759401 -2.5601515388 -0.2943083616
+H -0.4059157146 -1.9715950725 0.9599726666
+14
+Scanning combination 13/73: [125.2970] Energy = -158.5464455590
+C -0.3334091095 1.4575728022 -0.1982985840
+C 0.3147707100 0.1662185505 -0.6818051434
+C 1.0982723583 -0.5537510648 0.4259858133
+C 0.6541724853 -1.9989322840 0.6150386961
+H -0.8452557860 1.9848015067 -0.9998648476
+H -1.0638499865 1.2519461842 0.5851231565
+H 0.4182879348 2.1247828146 0.2203347038
+H 0.9903041244 0.3959692694 -1.5049711375
+H -0.4427772031 -0.5008035146 -1.0943684115
+H 1.0016837200 -0.0070205860 1.3644735234
+H 2.1593691973 -0.5389249252 0.1798398247
+H 1.2460142279 -2.5148937630 1.3673441750
+H 0.7429364935 -2.5477807773 -0.3211016087
+H -0.3906719475 -2.0433150560 0.9247262192
+14
+Scanning combination 14/73: [130.2970] Energy = -158.5466920082
+C -0.3056831604 1.4881390210 -0.2087124741
+C 0.2949398438 0.1641922943 -0.6692342969
+C 1.0782776072 -0.5573291766 0.4379358354
+C 0.6814055739 -2.0217577294 0.5916140808
+H -0.8188015216 1.9951756038 -1.0224891616
+H -1.0319557723 1.3098653860 0.5859847682
+H 0.4540568898 2.1616693654 0.1862148175
+H 0.9311255402 0.3487865283 -1.5355144183
+H -0.5069936698 -0.4835765698 -1.0210777537
+H 0.9130509941 -0.0457600670 1.3852946317
+H 2.1513338582 -0.5012321922 0.2517754487
+H 1.2793878063 -2.5168405683 1.3531306670
+H 0.7957730177 -2.5721814305 -0.3415401183
+H -0.3660697906 -2.0932813116 0.8890743462
+14
+Scanning combination 15/73: [135.2970] Energy = -158.5470666016
+C -0.2947209130 1.4970924098 -0.2184714842
+C 0.2601583753 0.1477318379 -0.6541925473
+C 1.0467836808 -0.5502194925 0.4637120590
+C 0.6965117994 -2.0270393026 0.5853213366
+H -0.7958160761 2.0163409325 -1.0319026536
+H -1.0142095601 1.3721054023 0.5913956482
+H 0.5065201169 2.1368525928 0.1491775949
+H 0.9145469947 0.2872249847 -1.5152356629
+H -0.5516557113 -0.4957058609 -0.9975712600
+H 0.8707248898 -0.0458953120 1.4153516701
+H 2.1139578609 -0.4472399562 0.2647066100
+H 1.3018029129 -2.5316070980 1.3345806745
+H 0.8459130740 -2.5329220073 -0.3676743790
+H -0.3506702224 -2.1508499637 0.8632587680
+14
+Scanning combination 16/73: [140.2970] Energy = -158.5477067304
+C -0.2669773660 1.5223499150 -0.2315925911
+C 0.2397263322 0.1447679913 -0.6403041911
+C 1.0251823668 -0.5531568951 0.4756989524
+C 0.7250984871 -2.0443581831 0.5637921094
+H -0.7630904096 2.0281960167 -1.0545014810
+H -0.9875782336 1.4253670090 0.5811172558
+H 0.5428739186 2.1595266702 0.1237974251
+H 0.8554427078 0.2350169688 -1.5378415666
+H -0.6087709059 -0.4785615996 -0.9217342949
+H 0.7828917791 -0.0834465898 1.4287682460
+H 2.0979583410 -0.4056351960 0.3335605956
+H 1.3381428852 -2.5337395672 1.3146491106
+H 0.8884386696 -2.5444863904 -0.3908809131
+H -0.3194913599 -2.1959709906 0.8379277079
+14
+Scanning combination 17/73: [145.2970] Energy = -158.5482258398
+C -0.2515626255 1.5306894200 -0.2416808567
+C 0.2068812016 0.1307997431 -0.6243746573
+C 0.9942330314 -0.5481764374 0.4990425735
+C 0.7422458174 -2.0481186305 0.5537950951
+H -0.7362881619 2.0435835314 -1.0694927518
+H -0.9681165327 1.4795098128 0.5794326293
+H 0.5881601911 2.1381476607 0.0943218293
+H 0.8312381268 0.1821640845 -1.5174465113
+H -0.6534992832 -0.4812884366 -0.8963788075
+H 0.7408014530 -0.0929442831 1.4568698796
+H 2.0589654441 -0.3616669798 0.3520742673
+H 1.3659581745 -2.5414355210 1.2960286952
+H 0.9295459074 -2.5109386861 -0.4145810930
+H -0.2987155303 -2.2444561315 0.8148460704
+14
+Scanning combination 18/73: [150.2970] Energy = -158.5489949173
+C -0.2256739852 1.5469437017 -0.2540471687
+C 0.1825367357 0.1249912623 -0.6098067315
+C 0.9697867498 -0.5492423202 0.5145217409
+C 0.7675311333 -2.0571647670 0.5346475413
+H -0.7008682316 2.0502216280 -1.0922667264
+H -0.9416827215 1.5360665943 0.5688208603
+H 0.6303793903 2.1393186234 0.0665218637
+H 0.7736250336 0.1317289544 -1.5285864074
+H -0.7080680989 -0.4653876144 -0.8276890569
+H 0.6600844046 -0.1279066032 1.4714732951
+H 2.0338700653 -0.3228821601 0.4141532999
+H 1.4025648743 -2.5379276002 1.2744496168
+H 0.9723907660 -2.5001446811 -0.4391604468
+H -0.2666289114 -2.2927458758 0.7894246830
+14
+Scanning combination 19/73: [155.2970] Energy = -158.5496451945
+C -0.2107741800 1.5578545387 -0.2659944973
+C 0.1487087876 0.1160080490 -0.5907609475
+C 0.9366735994 -0.5496818980 0.5366947743
+C 0.7866397528 -2.0632858682 0.5256590739
+H -0.6683377592 2.0666557554 -1.1111314785
+H -0.9143014168 1.5951142169 0.5651487834
+H 0.6752382869 2.1182150890 0.0301059540
+H 0.7411185697 0.0710757204 -1.5060127084
+H -0.7585123227 -0.4561248331 -0.7926163099
+H 0.6094115266 -0.1514000587 1.4986708606
+H 1.9878116200 -0.2732890436 0.4399401167
+H 1.4364503329 -2.5450146544 1.2524213772
+H 1.0194686995 -2.4660718279 -0.4593550796
+H -0.2397483043 -2.3441860479 0.7596864404
+14
+Scanning combination 20/73: [160.2970] Energy = -158.5501975129
+C -0.1833714132 1.5731652435 -0.2787247605
+C 0.1249779471 0.1131617393 -0.5741304795
+C 0.9112783378 -0.5537595527 0.5503172170
+C 0.8127150809 -2.0710658291 0.5054580889
+H -0.6361098046 2.0637573326 -1.1372785777
+H -0.8796059455 1.6508247681 0.5567095559
+H 0.7192035210 2.1195230165 -0.0056237958
+H 0.6690210836 0.0326353284 -1.5175052193
+H -0.8090102027 -0.4317680850 -0.7156998446
+H 0.5249091449 -0.1947814278 1.5048689011
+H 1.9592240572 -0.2490328317 0.5134426206
+H 1.4727354274 -2.5324595533 1.2363780526
+H 1.0700718607 -2.4540896305 -0.4818558818
+H -0.2061919125 -2.3902413818 0.7261004668
+14
+Scanning combination 21/73: [165.2970] Energy = -158.5505948394
+C -0.1687841690 1.5778794451 -0.2897686447
+C 0.0891982180 0.1038461740 -0.5536817731
+C 0.8760179493 -0.5544482354 0.5736038925
+C 0.8296417084 -2.0713415538 0.4970985626
+H -0.6169987521 2.0691148963 -1.1504441767
+H -0.8450944142 1.6995790428 0.5563355734
+H 0.7595990273 2.0930934415 -0.0446318659
+H 0.6464738327 -0.0098763696 -1.4856850718
+H -0.8560336271 -0.4219827777 -0.7013299980
+H 0.4940235100 -0.2155231068 1.5384716054
+H 1.9129651058 -0.2162189977 0.5239859305
+H 1.4936147162 -2.5321867958 1.2249252991
+H 1.1164445557 -2.4154206359 -0.4962727643
+H -0.1812204747 -2.4306453943 0.6898497772
+14
+Scanning combination 22/73: [170.2970] Energy = -158.5508382341
+C -0.1409016451 1.5954776766 -0.3073172848
+C 0.0673215543 0.1046764809 -0.5383091264
+C 0.8532534912 -0.5615546346 0.5857130834
+C 0.8606092960 -2.0806506083 0.4784107729
+H -0.6007129409 2.0796031697 -1.1669836300
+H -0.7894201887 1.7603116753 0.5528681271
+H 0.8025850817 2.1030991763 -0.1071510340
+H 0.5636050591 -0.0692076848 -1.4958143980
+H -0.9073033410 -0.3815233549 -0.6094648016
+H 0.3992842774 -0.2765722689 1.5365282364
+H 1.8743289080 -0.1739618723 0.6089242328
+H 1.5172744578 -2.5370676661 1.2168721251
+H 1.1919532576 -2.4087470276 -0.5067244151
+H -0.1420300932 -2.4780139365 0.6349044739
+14
+Scanning combination 23/73: [175.2970] Energy = -158.5509813485
+C -0.1294242277 1.5945666575 -0.3147121235
+C 0.0266622939 0.0945809781 -0.5151515801
+C 0.8133694479 -0.5628087721 0.6121531535
+C 0.8718651752 -2.0765397680 0.4718096691
+H -0.5959970627 2.0744556637 -1.1723580281
+H -0.7473896613 1.8017742170 0.5593079024
+H 0.8385707183 2.0663883998 -0.1497083616
+H 0.5595770873 -0.0870024788 -1.4510475673
+H -0.9483705071 -0.3849112480 -0.6222016498
+H 0.3921773332 -0.2799471400 1.5789243339
+H 1.8296072906 -0.1630477002 0.5941633974
+H 1.5229949138 -2.5304398603 1.2158165236
+H 1.2374898087 -2.3605435271 -0.5143520623
+H -0.1212854400 -2.5106562996 0.5898127602
+14
+Scanning combination 24/73: [180.2970] Energy = -158.5511736022
+C -0.1016623346 1.6031189580 -0.3301104738
+C 0.0030583287 0.0959450537 -0.4977791224
+C 0.7882209885 -0.5710430426 0.6248171978
+C 0.8990720290 -2.0773392225 0.4533555425
+H -0.5760887076 2.0686236593 -1.1923973696
+H -0.6977167512 1.8428994907 0.5502868851
+H 0.8794260463 2.0581305265 -0.1988355802
+H 0.4838422207 -0.1287009534 -1.4530108488
+H -0.9958123346 -0.3431389279 -0.5494788313
+H 0.3161841518 -0.3391059200 1.5821937570
+H 1.7904023877 -0.1375481370 0.6669055948
+H 1.5480212401 -2.5182774401 1.2081917841
+H 1.2966281298 -2.3382161467 -0.5268038160
+H -0.0837282203 -2.5394787763 0.5451216445
+14
+Scanning combination 25/73: [185.2970] Energy = -158.5508724185
+C -0.0869042575 1.6033142895 -0.3411278353
+C -0.0333566560 0.0892929568 -0.4759390120
+C 0.7519909016 -0.5746137332 0.6476775104
+C 0.9151446532 -2.0732090431 0.4453922890
+H -0.5721275059 2.0696982335 -1.1977478051
+H -0.6501499428 1.8914427886 0.5489585745
+H 0.9148294040 2.0209463882 -0.2460781259
+H 0.4576262010 -0.1491469640 -1.4229019042
+H -1.0367934963 -0.3334170054 -0.5407282739
+H 0.2928241867 -0.3578771949 1.6130726530
+H 1.7485269060 -0.1266929712 0.6787339940
+H 1.5546422735 -2.5178664033 1.2070260637
+H 1.3459405762 -2.2890821561 -0.5317125513
+H -0.0523460634 -2.5769200607 0.4978307845
+14
+Scanning combination 26/73: [190.2970] Energy = -158.5506132862
+C -0.0612210907 1.6058911372 -0.3559487118
+C -0.0594949244 0.0888542551 -0.4587350497
+C 0.7255427135 -0.5815983482 0.6628730033
+C 0.9397520627 -2.0686973300 0.4292477256
+H -0.5497443224 2.0631742736 -1.2140727581
+H -0.6030436356 1.9193870986 0.5375857393
+H 0.9494136984 2.0041261922 -0.2853853679
+H 0.3956151572 -0.1869095627 -1.4141982496
+H -1.0781560234 -0.3009215510 -0.4840693287
+H 0.2317123811 -0.4048208347 1.6194912052
+H 1.7066123288 -0.1035575502 0.7340250014
+H 1.5773096448 -2.5049862520 1.1955974213
+H 1.3920145950 -2.2609203674 -0.5420658419
+H -0.0164653967 -2.5931520316 0.4581115766
+14
+Scanning combination 27/73: [195.2970] Energy = -158.5503534419
+C -0.0455914501 1.6047559182 -0.3690674971
+C -0.0950839233 0.0832650686 -0.4382841874
+C 0.6910906310 -0.5857964010 0.6855090171
+C 0.9577727015 -2.0628273273 0.4216428448
+H -0.5312001624 2.0696159853 -1.2260457165
+H -0.5392478281 1.9884671943 0.5240859465
+H 0.9915847978 1.9410357181 -0.3444481250
+H 0.3326677197 -0.2279431075 -1.3921645088
+H -1.1273908215 -0.2700291042 -0.4423375123
+H 0.1800536637 -0.4499071552 1.6399128524
+H 1.6519271856 -0.0791080605 0.7844319977
+H 1.5971413803 -2.5060603089 1.1839933988
+H 1.4494234557 -2.1837877250 -0.5443504973
+H 0.0366998342 -2.6458115428 0.3995783486
+14
+Scanning combination 28/73: [200.2970] Energy = -158.5496548598
+C -0.0225136864 1.6027823553 -0.3806208410
+C -0.1238190877 0.0846931243 -0.4184000389
+C 0.6615618046 -0.5955019226 0.7015392685
+C 0.9774666615 -2.0548219805 0.4068661083
+H -0.5072562021 2.0552232729 -1.2433682131
+H -0.5011937630 2.0000801641 0.5146453832
+H 1.0170905984 1.9252960704 -0.3701306060
+H 0.2926648136 -0.2496950264 -1.3727682505
+H -1.1634652936 -0.2454345690 -0.4119515944
+H 0.1427540199 -0.4848387343 1.6546842081
+H 1.6132738271 -0.0684251566 0.8134525479
+H 1.6197547953 -2.4850805523 1.1726012555
+H 1.4798070842 -2.1601878348 -0.5530587464
+H 0.0637216132 -2.6482200503 0.3689658767
+14
+Scanning combination 29/73: [205.2970] Energy = -158.5488257364
+C 0.0019560259 1.5957235204 -0.3976820086
+C -0.1498898465 0.0818635651 -0.4015586688
+C 0.6349601582 -0.6000782958 0.7171193363
+C 1.0015779404 -2.0409196806 0.3940131517
+H -0.4956930972 2.0524239934 -1.2521428583
+H -0.4461280879 2.0192089547 0.5031756571
+H 1.0494726184 1.8930575835 -0.4138574405
+H 0.2303232738 -0.2825346818 -1.3609479731
+H -1.1967497019 -0.2146952254 -0.3630668618
+H 0.0916129560 -0.5274718752 1.6577894496
+H 1.5694777516 -0.0505312651 0.8669905860
+H 1.6318860287 -2.4789497737 1.1667959017
+H 1.5257215825 -2.1169277109 -0.5575474254
+H 0.1013195820 -2.6542999480 0.3233755107
+14
+Scanning combination 30/73: [210.2970] Energy = -158.5481571543
+C 0.0214670621 1.5921452516 -0.4103784875
+C -0.1811803739 0.0816642593 -0.3813440000
+C 0.6036940564 -0.6087105521 0.7354422510
+C 1.0204149209 -2.0319537965 0.3830978365
+H -0.4809963873 2.0442846105 -1.2634510894
+H -0.3824663294 2.0510480340 0.4928347466
+H 1.0793341733 1.8470768091 -0.4639848463
+H 0.1769502282 -0.3146674564 -1.3330254840
+H -1.2390538450 -0.1784336847 -0.3305030167
+H 0.0520697952 -0.5752538062 1.6756104568
+H 1.5154931112 -0.0335141577 0.9051623809
+H 1.6465092810 -2.4666696887 1.1600388142
+H 1.5734180743 -2.0600135256 -0.5551611608
+H 0.1441934164 -2.6711331454 0.2681179496
+14
+Scanning combination 31/73: [215.2970] Energy = -158.5474325027
+C 0.0447798941 1.5823159890 -0.4279485805
+C -0.2070738732 0.0812825608 -0.3648046155
+C 0.5779257591 -0.6155855115 0.7507005245
+C 1.0439206455 -2.0155263599 0.3718377860
+H -0.4698295079 2.0397145115 -1.2701076386
+H -0.3266402984 2.0625840003 0.4784957230
+H 1.1057904544 1.8100595952 -0.5088472361
+H 0.1159046194 -0.3405031260 -1.3204770471
+H -1.2700914529 -0.1434850625 -0.2852588496
+H 0.0059482429 -0.6210753416 1.6778817475
+H 1.4730185179 -0.0222567299 0.9563610724
+H 1.6562474726 -2.4591593547 1.1538288432
+H 1.6168267951 -2.0131720954 -0.5533254948
+H 0.1831199132 -2.6693239308 0.2241201196
+14
+Scanning combination 32/73: [220.2970] Energy = -158.5469632935
+C 0.0651845573 1.5728336764 -0.4421297218
+C -0.2357419615 0.0816223984 -0.3454542849
+C 0.5486414324 -0.6240868080 0.7670327552
+C 1.0632599951 -2.0004469688 0.3615481563
+H -0.4516050226 2.0310570442 -1.2828011453
+H -0.2629198727 2.0871365314 0.4629697828
+H 1.1311848928 1.7600942368 -0.5561348069
+H 0.0525360673 -0.3721006096 -1.2968938015
+H -1.3055576579 -0.0963910286 -0.2444551470
+H -0.0357280328 -0.6790294585 1.6845779769
+H 1.4186737532 -0.0072412768 1.0052570461
+H 1.6735106674 -2.4455070226 1.1446726020
+H 1.6593016393 -1.9536420476 -0.5478273708
+H 0.2291067315 -2.6784295180 0.1720943137
+14
+Scanning combination 33/73: [225.2970] Energy = -158.5466575012
+C 0.0872901084 1.5608068030 -0.4589225811
+C -0.2617313051 0.0825632909 -0.3284854664
+C 0.5227303963 -0.6323349726 0.7820232126
+C 1.0851184208 -1.9822317821 0.3512706462
+H -0.4363287161 2.0226614862 -1.2930022913
+H -0.1957784055 2.0998970585 0.4460379881
+H 1.1551181711 1.7064120684 -0.6070626752
+H -0.0203628425 -0.4021287260 -1.2783743433
+H -1.3344090355 -0.0488703394 -0.1937390453
+H -0.0832000657 -0.7373004145 1.6808562205
+H 1.3650051822 0.0049630962 1.0646701141
+H 1.6873616025 -2.4330079707 1.1369360723
+H 1.7036056955 -1.8903512829 -0.5389159752
+H 0.2754279826 -2.6752091637 0.1191644728
+14
+Scanning combination 34/73: [230.2970] Energy = -158.5463323316
+C 0.1087937463 1.5464981093 -0.4755002575
+C -0.2870270443 0.0824280127 -0.3101739221
+C 0.4957154109 -0.6395595640 0.7959222780
+C 1.1060689100 -1.9619497763 0.3417081565
+H -0.4238957829 2.0152930464 -1.3020947223
+H -0.1334553941 2.1068561812 0.4273543496
+H 1.1787213652 1.6566608539 -0.6534375973
+H -0.0868552105 -0.4249023504 -1.2560179389
+H -1.3596207677 -0.0044267711 -0.1488469697
+H -0.1246001639 -0.7911250967 1.6769802711
+H 1.3121714500 0.0109300876 1.1157845691
+H 1.6992264291 -2.4222177788 1.1310702236
+H 1.7445532349 -1.8315081795 -0.5322898030
+H 0.3200510121 -2.6671076217 0.0719977062
+14
+Scanning combination 35/73: [235.2970] Energy = -158.5463595674
+C 0.1304325681 1.5295846609 -0.4913413932
+C -0.3125589967 0.0831301437 -0.2929041081
+C 0.4696844819 -0.6475337199 0.8103997471
+C 1.1259061294 -1.9391840775 0.3320112239
+H -0.3980112023 2.0002708066 -1.3182898928
+H -0.0641794252 2.1200196701 0.4046954445
+H 1.1989145564 1.5886328870 -0.6972319321
+H -0.1687503121 -0.4526487780 -1.2317063605
+H -1.3835397249 0.0534822937 -0.0955600582
+H -0.1701249001 -0.8588134580 1.6664535916
+H 1.2500032700 0.0183910856 1.1801810741
+H 1.7215792560 -2.4004030581 1.1175639672
+H 1.7780827795 -1.7559153995 -0.5215751168
+H 0.3724087146 -2.6631439072 0.0197601530
+14
+Scanning combination 36/73: [240.2970] Energy = -158.5463939371
+C 0.1556141892 1.5050281745 -0.5141279326
+C -0.3321518891 0.0805642957 -0.2799177438
+C 0.4493201057 -0.6505994517 0.8220166111
+C 1.1518407141 -1.9074190984 0.3233284641
+H -0.3886174051 1.9942206774 -1.3194852428
+H 0.0056896139 2.0967539792 0.3896990645
+H 1.2185540746 1.5315636293 -0.7516791087
+H -0.2487159728 -0.4805742589 -1.2125438930
+H -1.3921036239 0.0914441127 -0.0320260464
+H -0.2220874184 -0.9052998201 1.6401868226
+H 1.1931584196 0.0270492696 1.2452609980
+H 1.7254475303 -2.3924893789 1.1105919549
+H 1.8229613718 -1.6897608697 -0.5068523588
+H 0.4109374883 -2.6246121098 -0.0319952447
+14
+Scanning combination 37/73: [245.2970] Energy = -158.5464522040
+C 0.1710438247 1.4933413960 -0.5212243051
+C -0.3607706809 0.0876682131 -0.2559414192
+C 0.4173441997 -0.6662292346 0.8353438314
+C 1.1623629680 -1.8920923960 0.3144395968
+H -0.3684660187 1.9765962654 -1.3334157249
+H 0.0629724755 2.1219681256 0.3624286174
+H 1.2294143991 1.4733075449 -0.7801728329
+H -0.2957943047 -0.4856453973 -1.1807411380
+H -1.4209868719 0.1444538353 -0.0140767429
+H -0.2396271703 -0.9648452857 1.6508241135
+H 1.1439164124 0.0185564697 1.2727637369
+H 1.7428181138 -2.3695782089 1.1014219882
+H 1.8409812410 -1.6274342205 -0.4961361285
+H 0.4646386080 -2.6341979513 -0.0730572432
+14
+Scanning combination 38/73: [250.2970] Energy = -158.5467673730
+C 0.1947404582 1.4714198302 -0.5390401815
+C -0.3795753618 0.0904313165 -0.2407236622
+C 0.3964222663 -0.6745873512 0.8445745708
+C 1.1838206202 -1.8638182627 0.3044522292
+H -0.3402635390 1.9601648774 -1.3503427235
+H 0.1048330009 2.1080441799 0.3409545048
+H 1.2506667699 1.4231807082 -0.8018260288
+H -0.3662741608 -0.5011299252 -1.1587151665
+H -1.4269145830 0.1842547770 0.0414754601
+H -0.2830672260 -1.0116038365 1.6256687780
+H 1.0911330285 0.0166857861 1.3266477696
+H 1.7665260686 -2.3458342793 1.0863808010
+H 1.8590769255 -1.5717686252 -0.4987090115
+H 0.4987229229 -2.6095700274 -0.0983409885
+14
+Scanning combination 39/73: [255.2970] Energy = -158.5474819033
+C 0.2154648213 1.4478276496 -0.5503183848
+C -0.4037103382 0.0917401385 -0.2208524449
+C 0.3688318877 -0.6831842568 0.8565781967
+C 1.1978906532 -1.8353113150 0.2943082287
+H -0.3034462339 1.9334413143 -1.3746289154
+H 0.1671060782 2.1156708415 0.3095153019
+H 1.2658949233 1.3458748405 -0.8255184627
+H -0.4504578117 -0.5147814293 -1.1259571072
+H -1.4348283428 0.2475018005 0.0942890927
+H -0.3202178463 -1.0811936581 1.6005963898
+H 1.0233703741 0.0089304747 1.3874315113
+H 1.7983455438 -2.3094462738 1.0684092265
+H 1.8709170170 -1.4906472594 -0.4916869609
+H 0.5546864653 -2.6005537128 -0.1397093258
+14
+Scanning combination 40/73: [260.2970] Energy = -158.5479740485
+C 0.2380544000 1.4175294118 -0.5678394673
+C -0.4217949404 0.0910568267 -0.2047201983
+C 0.3467551720 -0.6881525796 0.8652851846
+C 1.2168707107 -1.7990839662 0.2862502496
+H -0.2755531245 1.9182447421 -1.3871375423
+H 0.2169310674 2.0883001499 0.2904359554
+H 1.2826964951 1.2809474526 -0.8499816937
+H -0.5189045609 -0.5328780477 -1.0953101709
+H -1.4336379250 0.2859329260 0.1456709969
+H -0.3571518080 -1.1246435956 1.5712241870
+H 0.9633154519 0.0088911192 1.4358285054
+H 1.8182899617 -2.2875347318 1.0514834971
+H 1.8866262148 -1.4211364055 -0.4872680406
+H 0.5873500818 -2.5616041374 -0.1714651122
+14
+Scanning combination 41/73: [265.2970] Energy = -158.5485086868
+C 0.2546998007 1.3985006190 -0.5780953862
+C -0.4430473875 0.0995165270 -0.1844467525
+C 0.3214525615 -0.7031743121 0.8735666469
+C 1.2292718693 -1.7760437162 0.2786106656
+H -0.2538335094 1.8912219372 -1.4050773026
+H 0.2699755583 2.0962345012 0.2598387822
+H 1.2895604931 1.2204372118 -0.8725260234
+H -0.5816460152 -0.5266022098 -1.0672224221
+H -1.4394041783 0.3371455072 0.1849895787
+H -0.3839766326 -1.1804601699 1.5519640951
+H 0.9129172901 -0.0132705112 1.4774677687
+H 1.8379573473 -2.2546666450 1.0439212065
+H 1.8972179012 -1.3581777262 -0.4754301884
+H 0.6387021037 -2.5547918470 -0.2051043158
+14
+Scanning combination 42/73: [270.2970] Energy = -158.5488731447
+C 0.2757869525 1.3660646635 -0.5961109461
+C -0.4590235544 0.1011426870 -0.1700099702
+C 0.3021836443 -0.7097451190 0.8808228908
+C 1.2476256591 -1.7380461153 0.2722883724
+H -0.2330291697 1.8770013670 -1.4117745664
+H 0.3194078859 2.0579740188 0.2448637751
+H 1.3011420442 1.1537334234 -0.8962664547
+H -0.6443245715 -0.5413371165 -1.0335544267
+H -1.4379778434 0.3776983104 0.2135575657
+H -0.4003634197 -1.2231121973 1.5326520510
+H 0.8534430689 -0.0157820914 1.5190845986
+H 1.8498912321 -2.2357944235 1.0304267570
+H 1.9096578924 -1.2880728990 -0.4664848486
+H 0.6654273713 -2.5058553438 -0.2370384430
+14
+Scanning combination 43/73: [275.2970] Energy = -158.5491590220
+C 0.2891566705 1.3499290824 -0.6027167269
+C -0.4792365743 0.1131569649 -0.1471508304
+C 0.2758187653 -0.7283340171 0.8866376790
+C 1.2559685943 -1.7188686097 0.2655670898
+H -0.2164275893 1.8494654258 -1.4267863946
+H 0.3630747600 2.0679648626 0.2148588224
+H 1.3035966407 1.1068947376 -0.9153872987
+H -0.6841091496 -0.5210393491 -1.0144701125
+H -1.4477212679 0.4146486025 0.2501454675
+H -0.4292969379 -1.2655121751 1.5198541203
+H 0.8235965499 -0.0458423462 1.5428324164
+H 1.8647304473 -2.2038751876 1.0261021967
+H 1.9181036716 -1.2397167114 -0.4540804424
+H 0.7125926132 -2.5030021112 -0.2629496317
+14
+Scanning combination 44/73: [280.2970] Energy = -158.5496911286
+C 0.3058542778 1.3211658921 -0.6154441837
+C -0.4966439412 0.1178599442 -0.1283948907
+C 0.2527776432 -0.7387331374 0.8928015906
+C 1.2685504448 -1.6859736276 0.2602672748
+H -0.1913682269 1.8169976587 -1.4475493048
+H 0.4231645610 2.0560762132 0.1818689299
+H 1.3049326133 1.0318477317 -0.9418814861
+H -0.7652896139 -0.5109832419 -0.9798937389
+H -1.4332009009 0.4713508834 0.3032859262
+H -0.4584221697 -1.3242714689 1.4757039385
+H 0.7603054198 -0.0762484085 1.5972032758
+H 1.8872369561 -2.1647067581 1.0175792317
+H 1.9268948973 -1.1632444007 -0.4338258681
+H 0.7650552368 -2.4752681210 -0.2992643333
+14
+Scanning combination 45/73: [285.2970] Energy = -158.5497700872
+C 0.3199104465 1.2870359933 -0.6318033852
+C -0.5120990611 0.1210217904 -0.1118511433
+C 0.2322304594 -0.7469579056 0.8985141842
+C 1.2820829102 -1.6479167238 0.2596498946
+H -0.1766842159 1.8061028343 -1.4507326474
+H 0.4796212159 2.0158275689 0.1658493277
+H 1.3013109908 0.9645376487 -0.9783677912
+H -0.8139306673 -0.5122641785 -0.9508510295
+H -1.4301116936 0.5013253674 0.3355391550
+H -0.4794292069 -1.3567570671 1.4544780515
+H 0.7135615758 -0.0884335238 1.6268260796
+H 1.8941601183 -2.1507770232 1.0074729432
+H 1.9439261039 -1.0940368842 -0.4056079823
+H 0.7952982221 -2.4228387348 -0.3366592949
+14
+Scanning combination 46/73: [290.2970] Energy = -158.5493316328
+C 0.3294774914 1.2738060525 -0.6441413991
+C -0.5233195825 0.1365521726 -0.0919917160
+C 0.2130351885 -0.7667718390 0.8972923224
+C 1.2944270343 -1.6316465484 0.2584820888
+H -0.1765116456 1.7875189908 -1.4592086050
+H 0.5172589607 2.0137255179 0.1369979604
+H 1.2964288795 0.9305345436 -1.0046027639
+H -0.8527524569 -0.4890379927 -0.9287918317
+H -1.4268155587 0.5384998882 0.3644586580
+H -0.4960080843 -1.3958136462 1.4337517812
+H 0.6821704365 -0.1215137821 1.6480639129
+H 1.8979465420 -2.1316318084 1.0134995206
+H 1.9580560474 -1.0587376934 -0.3850544824
+H 0.8364539443 -2.4096146927 -0.3562990850
+14
+Scanning combination 47/73: [295.2970] Energy = -158.5490339451
+C 0.3377757588 1.2551290825 -0.6601175955
+C -0.5323266666 0.1486736730 -0.0740182583
+C 0.1957900729 -0.7825917468 0.8954931715
+C 1.3082957402 -1.6098445524 0.2608095035
+H -0.1742123840 1.7674438638 -1.4721732586
+H 0.5643640268 2.0025908767 0.1037406089
+H 1.2855550009 0.8839588591 -1.0412183806
+H -0.9123115733 -0.4645896761 -0.8992106633
+H -1.4060393683 0.5830864435 0.4106547680
+H -0.5187707607 -1.4406808224 1.3887743706
+H 0.6354604259 -0.1609305202 1.6839137794
+H 1.9063034809 -2.1100531510 1.0198950753
+H 1.9762383428 -1.0111399791 -0.3529381347
+H 0.8837251073 -2.3851831947 -0.3811486194
+14
+Scanning combination 48/73: [300.2970] Energy = -158.5484982496
+C 0.3440760791 1.2369368123 -0.6771866714
+C -0.5405565844 0.1605070332 -0.0563041913
+C 0.1790373594 -0.7979395967 0.8931545691
+C 1.3223681471 -1.5887859799 0.2653345281
+H -0.1775746183 1.7532627643 -1.4809553934
+H 0.6113684753 1.9870048039 0.0719066223
+H 1.2705728495 0.8392971085 -1.0825955411
+H -0.9646265899 -0.4399450249 -0.8699741391
+H -1.3843910913 0.6234802635 0.4527688951
+H -0.5384108829 -1.4807939472 1.3454245233
+H 0.5922125727 -0.1990319586 1.7135258824
+H 1.9097365776 -2.0958637977 1.0286373236
+H 1.9972325861 -0.9656289098 -0.3152654499
+H 0.9288023288 -2.3566304195 -0.4060145937
+14
+Scanning combination 49/73: [305.2970] Energy = -158.5478599570
+C 0.3486975686 1.2189570348 -0.6949218325
+C -0.5470793330 0.1727502484 -0.0395383308
+C 0.1639469704 -0.8132343199 0.8897024414
+C 1.3363453734 -1.5681878232 0.2716177976
+H -0.1842596352 1.7417663229 -1.4864718595
+H 0.6608663293 1.9675370484 0.0376939297
+H 1.2489446270 0.7932074964 -1.1281160520
+H -1.0147531862 -0.4133464950 -0.8398068198
+H -1.3600424601 0.6624692967 0.4943371047
+H -0.5566904830 -1.5189255526 1.3001176332
+H 0.5494736657 -0.2387079709 1.7405385768
+H 1.9094026493 -2.0853511782 1.0384686337
+H 2.0187286156 -0.9195600214 -0.2696633441
+H 0.9762665090 -2.3235049338 -0.4315015139
+14
+Scanning combination 50/73: [310.2970] Energy = -158.5475213948
+C 0.3521199906 1.1973626750 -0.7158001298
+C -0.5553326850 0.1824525207 -0.0242191567
+C 0.1488642789 -0.8262230387 0.8887437978
+C 1.3518435174 -1.5439262851 0.2808465379
+H -0.1960414736 1.7312462254 -1.4894329212
+H 0.7291656191 1.9377936380 -0.0070256120
+H 1.2109309866 0.7309504270 -1.1912435856
+H -1.0795801485 -0.3799304171 -0.8027783744
+H -1.3216765146 0.7089040334 0.5450008549
+H -0.5754564876 -1.5626013144 1.2373859825
+H 0.4957566787 -0.2888163913 1.7765084161
+H 1.9048333678 -2.0771366189 1.0515019055
+H 2.0454344683 -0.8588933971 -0.1995751530
+H 1.0389856080 -2.2753129077 -0.4674561971
+14
+Scanning combination 51/73: [315.2970] Energy = -158.5471222116
+C 0.3534115965 1.1729739288 -0.7378689743
+C -0.5614155673 0.1912718426 -0.0103508492
+C 0.1358184090 -0.8377361090 0.8866545217
+C 1.3669152739 -1.5172337917 0.2928401508
+H -0.2096497579 1.7362700287 -1.4792741514
+H 0.7961844582 1.8910772339 -0.0443080222
+H 1.1654836631 0.6728815044 -1.2583678607
+H -1.1241026765 -0.3573011605 -0.7714154292
+H -1.2953652690 0.7412916644 0.5778660669
+H -0.5865631700 -1.5928475596 1.1951580416
+H 0.4535768643 -0.3236565107 1.7985313073
+H 1.8910565224 -2.0860159572 1.0582056494
+H 2.0733046002 -0.8032999433 -0.1216290328
+H 1.0911922616 -2.2118060240 -0.5035850576
+14
+Scanning combination 52/73: [320.2970] Energy = -158.5468489641
+C 0.3541460514 1.1448121555 -0.7616945713
+C -0.5676284712 0.1985706224 0.0019618257
+C 0.1237805493 -0.8476066464 0.8855775484
+C 1.3825334042 -1.4867675277 0.3065969957
+H -0.2183626349 1.7426828541 -1.4683979526
+H 0.8682708935 1.8332710313 -0.0874352432
+H 1.1107487169 0.6064293216 -1.3263871765
+H -1.1753415968 -0.3319683613 -0.7362002054
+H -1.2618851714 0.7748935406 0.6124801493
+H -0.5958848134 -1.6230472345 1.1456678374
+H 0.4056644010 -0.3629518919 1.8243685449
+H 1.8790316884 -2.0953495395 1.0600995129
+H 2.0962859323 -0.7413199959 -0.0340587421
+H 1.1484882526 -2.1357791827 -0.5401221590
+14
+Scanning combination 53/73: [325.2970] Energy = -158.5461366558
+C 0.3539470999 1.1210565026 -0.7815605108
+C -0.5716910145 0.2082850718 0.0161071260
+C 0.1115395470 -0.8596176383 0.8814690453
+C 1.3951523537 -1.4612629885 0.3188151136
+H -0.2213226395 1.7494412288 -1.4589435047
+H 0.9171467112 1.7840890458 -0.1200382613
+H 1.0700372058 0.5607521442 -1.3762288114
+H -1.2045844270 -0.3130052847 -0.7090901719
+H -1.2426376382 0.7998495655 0.6360635585
+H -0.6033506384 -1.6463443335 1.1148300180
+H 0.3730559396 -0.3906241795 1.8353445269
+H 1.8707980712 -2.1036840136 1.0575370232
+H 2.1134719842 -0.6989560962 0.0302678267
+H 1.1882846473 -2.0741098727 -0.5621166135
+14
+Scanning combination 54/73: [330.2970] Energy = -158.5453912304
+C 0.3532170955 1.1003271037 -0.8010707983
+C -0.5739771916 0.2194474463 0.0301049209
+C 0.1004829512 -0.8726597029 0.8756858011
+C 1.4078406442 -1.4388504896 0.3309621892
+H -0.2239914032 1.7462667492 -1.4598978691
+H 0.9613081576 1.7456483215 -0.1619033988
+H 1.0289116488 0.5142509467 -1.4177557002
+H -1.2465476136 -0.2797481275 -0.6748278915
+H -1.2067503208 0.8310181298 0.6698838762
+H -0.6114293144 -1.6735966256 1.0638871183
+H 0.3315632366 -0.4356340280 1.8524702025
+H 1.8698526258 -2.1010174312 1.0607177811
+H 2.1229961325 -0.6569062576 0.0912516634
+H 1.2363705619 -2.0226768815 -0.5770515268
+14
+Scanning combination 55/73: [335.2970] Energy = -158.5447286947
+C 0.3507949986 1.0805313242 -0.8215900203
+C -0.5746236935 0.2306312197 0.0433561958
+C 0.0907912967 -0.8852984793 0.8687982596
+C 1.4208782613 -1.4175602953 0.3449446656
+H -0.2280420868 1.7431454836 -1.4621166570
+H 1.0015387796 1.7069939019 -0.2064470333
+H 0.9851646714 0.4710047586 -1.4593205396
+H -1.2893685175 -0.2431944486 -0.6366311957
+H -1.1639387969 0.8625704370 0.7041557676
+H -0.6168541992 -1.6998844760 1.0065944418
+H 0.2869025910 -0.4845066848 1.8681410168
+H 1.8694379487 -2.0985250912 1.0656861568
+H 2.1320833713 -0.6185410485 0.1541577341
+H 1.2850825837 -1.9714974469 -0.5872724240
+14
+Scanning combination 56/73: [340.2970] Energy = -158.5441232866
+C 0.3468872678 1.0614766013 -0.8421986586
+C -0.5736665572 0.2416553283 0.0563396246
+C 0.0819938219 -0.8974269228 0.8606335134
+C 1.4335058623 -1.3972794320 0.3601819521
+H -0.2331907839 1.7412386785 -1.4636994584
+H 1.0377674637 1.6678323164 -0.2513401130
+H 0.9397136675 0.4316369787 -1.5001730072
+H -1.3285089403 -0.2066337477 -0.5970081664
+H -1.1186987445 0.8924620177 0.7362271666
+H -0.6196313649 -1.7237972194 0.9483774764
+H 0.2425692728 -0.5328200600 1.8799241600
+H 1.8682359472 -2.0975119410 1.0711797362
+H 2.1405888856 -0.5843786645 0.2177572069
+H 1.3322814062 -1.9205847827 -0.5937450602
+14
+Scanning combination 57/73: [345.2970] Energy = -158.5439330971
+C 0.3413729691 1.0398234976 -0.8655461996
+C -0.5735077223 0.2517855452 0.0674472245
+C 0.0743216788 -0.9086146400 0.8541679325
+C 1.4473253864 -1.3744548741 0.3784190016
+H -0.2400576396 1.7368044883 -1.4659158389
+H 1.0820577128 1.6184717271 -0.3105529563
+H 0.8770093394 0.3840666919 -1.5482873843
+H -1.3795453591 -0.1584590348 -0.5447601971
+H -1.0522553009 0.9279013312 0.7743308492
+H -0.6174917246 -1.7495771194 0.8680435473
+H 0.1843498132 -0.5963845811 1.8949355923
+H 1.8663444819 -2.0943096852 1.0787904021
+H 2.1464283001 -0.5448142328 0.3008855605
+H 1.3934952712 -1.8563699668 -0.5995011592
+14
+Scanning combination 58/73: [350.2970] Energy = -158.5434158547
+C 0.3351370754 1.0187796970 -0.8853952777
+C -0.5699916873 0.2615654152 0.0797257295
+C 0.0669933479 -0.9189304291 0.8442391387
+C 1.4578818199 -1.3528017050 0.3956080141
+H -0.2390628889 1.7442917488 -1.4578739435
+H 1.1071754566 1.5674607992 -0.3432253439
+H 0.8345140711 0.3556684554 -1.5872340945
+H -1.3978694851 -0.1382719209 -0.5106173710
+H -1.0220486815 0.9499030777 0.7902343229
+H -0.6140821723 -1.7668421869 0.8314432127
+H 0.1504825639 -0.6239236311 1.8929264014
+H 1.8612001110 -2.1023823992 1.0733030465
+H 2.1567404443 -0.5209468066 0.3596486759
+H 1.4227772317 -1.7977009676 -0.6003261410
+14
+Scanning combination 59/73: [355.2970] Energy = -158.5430950592
+C 0.3298932405 1.0012482678 -0.9027353252
+C -0.5663147581 0.2731202813 0.0936413803
+C 0.0586501871 -0.9311432392 0.8331970777
+C 1.4673626240 -1.3346730668 0.4103385279
+H -0.2427380562 1.7378676443 -1.4627600403
+H 1.1331294548 1.5325980547 -0.3889522386
+H 0.7891273789 0.3182485078 -1.6131992834
+H -1.4275151335 -0.0973444230 -0.4672043749
+H -0.9695860691 0.9753860422 0.8196284367
+H -0.6122863232 -1.7846840706 0.7686397012
+H 0.1077706477 -0.6750401887 1.8940669725
+H 1.8626287812 -2.0962741827 1.0795718988
+H 2.1525633857 -0.4905070513 0.4161317775
+H 1.4671618476 -1.7529334308 -0.5979081406
+14
+Scanning combination 60/73: [360.2970] Energy = -158.5431917473
+C 0.3223506260 0.9820802783 -0.9208149346
+C -0.5609926477 0.2837470062 0.1061045491
+C 0.0521040428 -0.9419490356 0.8215008226
+C 1.4761630906 -1.3153222008 0.4276430390
+H -0.2476770718 1.7281988791 -1.4706043911
+H 1.1574717106 1.4946208511 -0.4413385322
+H 0.7372212008 0.2791237656 -1.6394362780
+H -1.4638601746 -0.0493268621 -0.4103309891
+H -0.8986688279 1.0037418473 0.8502594442
+H -0.6030678610 -1.8017485867 0.6886691714
+H 0.0517587691 -0.7360673992 1.8940481798
+H 1.8654670434 -2.0869040532 1.0887129611
+H 2.1454875633 -0.4596830436 0.4786882974
+H 1.5160897517 -1.7046422997 -0.5906449627
+14
+Scanning combination 61/73: [365.2970] Energy = -158.5435525041
+C 0.3135441765 0.9628481639 -0.9402998290
+C -0.5566404552 0.2930813009 0.1192613451
+C 0.0442730720 -0.9517641172 0.8104693578
+C 1.4856791801 -1.2959976530 0.4466923090
+H -0.2557579117 1.7173119028 -1.4798808410
+H 1.1812391787 1.4542081664 -0.4991399550
+H 0.6782827454 0.2385507928 -1.6663971526
+H -1.5000605172 0.0039583012 -0.3430784914
+H -0.8137887287 1.0304320788 0.8799729216
+H -0.5873899366 -1.8142856760 0.5970352004
+H -0.0122666545 -0.8034630259 1.8885256848
+H 1.8679670734 -2.0767996730 1.1014214899
+H 2.1357228499 -0.4287917007 0.5479479273
+H 1.5690431432 -1.6534197167 -0.5800735879
+14
+Scanning combination 62/73: [370.2970] Energy = -158.5437117330
+C 0.3026527206 0.9424266010 -0.9586290994
+C -0.5490949159 0.3016064841 0.1310547073
+C 0.0388494957 -0.9599896604 0.7973663326
+C 1.4930260455 -1.2760761122 0.4672043196
+H -0.2529918256 1.7225573266 -1.4745711951
+H 1.1910404154 1.4055691566 -0.5281769836
+H 0.6371487207 0.2172109233 -1.6973117409
+H -1.5113133289 0.0245396264 -0.3019132661
+H -0.7726575176 1.0513114870 0.8886387555
+H -0.5731472506 -1.8273669742 0.5542707655
+H -0.0491935980 -0.8308302809 1.8770289679
+H 1.8655387558 -2.0819952379 1.0959057949
+H 2.1409663839 -0.4125063306 0.6009608061
+H 1.5890231078 -1.6005878654 -0.5693717780
+14
+Scanning combination 63/73: [375.2970] Energy = -158.5445660392
+C 0.2914997035 0.9278932672 -0.9767136568
+C -0.5405871397 0.3117403190 0.1437860001
+C 0.0333374146 -0.9697040470 0.7827935666
+C 1.5012233745 -1.2619574927 0.4871078782
+H -0.2707987048 1.7077600242 -1.4868119989
+H 1.2101725945 1.3749416520 -0.5978120116
+H 0.5696134263 0.1784573833 -1.7163819353
+H -1.5376909187 0.0869180588 -0.2325740966
+H -0.6780570285 1.0649809788 0.9217059818
+H -0.5588587122 -1.8257008667 0.4541577933
+H -0.1090054648 -0.9053460387 1.8607564393
+H 1.8656850422 -2.0696858954 1.1190216515
+H 2.1209381626 -0.3860825639 0.6739478990
+H 1.6523754594 -1.5583456414 -0.5505271214
+14
+Scanning combination 64/73: [380.2970] Energy = -158.5451339729
+C 0.2774762834 0.9073973722 -0.9955486364
+C -0.5316424377 0.3192761336 0.1545376231
+C 0.0292334775 -0.9765588780 0.7690622817
+C 1.5076506147 -1.2425311908 0.5106193743
+H -0.2669657251 1.7163619640 -1.4780722518
+H 1.2176701210 1.3192515924 -0.6285911997
+H 0.5201565818 0.1621836064 -1.7510950109
+H -1.5431452687 0.1058094676 -0.1940507488
+H -0.6379645517 1.0830906047 0.9251109212
+H -0.5409840916 -1.8356467078 0.4150612127
+H -0.1414567563 -0.9295760788 1.8455723121
+H 1.8613701084 -2.0783560301 1.1105790877
+H 2.1269716414 -0.3759238669 0.7353990007
+H 1.6714772131 -1.4989088564 -0.5361275729
+14
+Scanning combination 65/73: [385.2970] Energy = -158.5462809694
+C 0.2646956999 0.8933286517 -1.0121661672
+C -0.5205172953 0.3288617838 0.1669063964
+C 0.0250549119 -0.9851651598 0.7524152921
+C 1.5139574620 -1.2293742389 0.5312240025
+H -0.2856787395 1.7025453756 -1.4887661280
+H 1.2314201022 1.2865193434 -0.6998734956
+H 0.4477833195 0.1254470536 -1.7635829196
+H -1.5567261653 0.1667748856 -0.1273860397
+H -0.5438777754 1.0860511975 0.9541657467
+H -0.5255428871 -1.8231839595 0.3185653098
+H -0.1937009344 -0.9998112845 1.8194392800
+H 1.8599619312 -2.0673722091 1.1336621099
+H 2.0994748390 -0.3532528692 0.8093805325
+H 1.7335427385 -1.4554994411 -0.5115275393
+14
+Scanning combination 66/73: [390.2970] Energy = -158.5470444646
+C 0.2496697709 0.8707733988 -1.0288950004
+C -0.5106534758 0.3359690016 0.1779395453
+C 0.0210111083 -0.9914520624 0.7377985032
+C 1.5176874345 -1.2084101602 0.5549079318
+H -0.2756050472 1.7095402114 -1.4807586301
+H 1.2364263767 1.2246292878 -0.7306660793
+H 0.3939256097 0.1062971595 -1.7915126675
+H -1.5581838478 0.1893275692 -0.0901412628
+H -0.5016560986 1.1005849659 0.9561869020
+H -0.5062571154 -1.8290556086 0.2786708622
+H -0.2225718069 -1.0266353893 1.8008699680
+H 1.8586499017 -2.0731331139 1.1202600745
+H 2.0970642677 -0.3420266055 0.8719555395
+H 1.7503401367 -1.3905395276 -0.4941593118
+14
+Scanning combination 67/73: [395.2970] Energy = -158.5481595323
+C 0.2355594947 0.8589987505 -1.0435103129
+C -0.4964749072 0.3454805482 0.1903784708
+C 0.0180679248 -0.9993821323 0.7184414106
+C 1.5221197831 -1.1979979493 0.5754826202
+H -0.2988235655 1.6939824874 -1.4930872964
+H 1.2410908472 1.1993977497 -0.7997969942
+H 0.3262719268 0.0732023527 -1.7938171477
+H -1.5602323497 0.2486211017 -0.0245331258
+H -0.4077559813 1.0952808700 0.9807297508
+H -0.4885866664 -1.8080391593 0.1854301849
+H -0.2692683334 -1.0927929843 1.7652753939
+H 1.8563946220 -2.0611628438 1.1482738406
+H 2.0633655431 -0.3232049745 0.9366672389
+H 1.8081188735 -1.3565146921 -0.4634776531
+14
+Scanning combination 68/73: [400.2970] Energy = -158.5489834281
+C 0.2171433708 0.8308610536 -1.0638474853
+C -0.4871255269 0.3509591120 0.1986102514
+C 0.0159413488 -1.0038442930 0.7057628673
+C 1.5264445837 -1.1718452708 0.6044961117
+H -0.2772458835 1.7036737772 -1.4858854960
+H 1.2489029760 1.1027361795 -0.8463799694
+H 0.2368448693 0.0508051117 -1.8257383839
+H -1.5604911679 0.2803877550 0.0253858241
+H -0.3474123827 1.1031969315 0.9784474044
+H -0.4590597175 -1.8032998849 0.1323749141
+H -0.3069263770 -1.1299000011 1.7387039918
+H 1.8612779547 -2.0671280276 1.1247792666
+H 2.0485338677 -0.3154890958 1.0327844477
+H 1.8330192923 -1.2552442299 -0.4370373644
+14
+Scanning combination 69/73: [405.2970] Energy = -158.5494878629
+C 0.2009401378 0.8317446750 -1.0768122052
+C -0.4665004112 0.3621961981 0.2101250112
+C 0.0169307863 -1.0120355038 0.6809412252
+C 1.5310737562 -1.1743589804 0.6245855969
+H -0.3091280241 1.6992111337 -1.4900064954
+H 1.2402474226 1.1116748091 -0.9053966786
+H 0.1934713003 0.0391601359 -1.8247926803
+H -1.5441472171 0.3136209893 0.0532532265
+H -0.2996537077 1.0993990477 0.9971045189
+H -0.4557283577 -1.7923072340 0.0822591248
+H -0.3177448161 -1.1623547772 1.7074323570
+H 1.8503083587 -2.0686998985 1.1552852249
+H 2.0267249627 -0.3130244766 1.0719760569
+H 1.8830530191 -1.2583570016 -0.4034979061
+14
+Scanning combination 70/73: [410.2970] Energy = -158.5499393609
+C 0.1781647782 0.8212453308 -1.0948761712
+C -0.4504690995 0.3698461970 0.2173588048
+C 0.0189852453 -1.0171389803 0.6625681801
+C 1.5350729881 -1.1665024008 0.6542080001
+H -0.3309267180 1.6927111106 -1.4990945822
+H 1.2225315825 1.0878764935 -0.9438364112
+H 0.1469833671 0.0276809555 -1.8408472823
+H -1.5369064413 0.3524382070 0.1176442875
+H -0.2201712189 1.1013396808 0.9964542861
+H -0.4206163532 -1.7781083929 0.0123508848
+H -0.3634997043 -1.2065984549 1.6667567347
+H 1.8476368327 -2.0656480379 1.1794430418
+H 2.0185749814 -0.3092380639 1.1216745857
+H 1.9044869699 -1.2340345298 -0.3673479802
+14
+Scanning combination 71/73: [415.2970] Energy = -158.5501674280
+C 0.1557096830 0.8170585757 -1.1105735729
+C -0.4304179429 0.3768623431 0.2250165532
+C 0.0222754274 -1.0208669130 0.6405363366
+C 1.5384087612 -1.1650101266 0.6816891116
+H -0.3579919766 1.6914547769 -1.5039540966
+H 1.2112073327 1.0681705761 -1.0075597239
+H 0.0810236081 0.0175340039 -1.8480188806
+H -1.5192982657 0.3901969064 0.1661284050
+H -0.1507240442 1.0939149653 1.0002470143
+H -0.3956156735 -1.7573845494 -0.0495999210
+H -0.3910139727 -1.2457511096 1.6243739632
+H 1.8400312745 -2.0692707234 1.2056471062
+H 1.9945044546 -0.3117723595 1.1842782105
+H 1.9517485390 -1.2092672530 -0.3257541226
+14
+Scanning combination 72/73: [420.2970] Energy = -158.5504572766
+C 0.1155934528 0.8055663126 -1.1484490501
+C -0.4160310052 0.3788756301 0.2152788414
+C 0.0374335837 -1.0187293592 0.6320847971
+C 1.5521937820 -1.1572246366 0.7357771470
+H -0.3584141114 1.7270932302 -1.4807617435
+H 1.1900421758 0.9843588041 -1.0955593686
+H -0.0542968399 0.0416508207 -1.9080460240
+H -1.5067844610 0.4206498544 0.2067275393
+H -0.0877044232 1.1052348435 0.9600353234
+H -0.3308546742 -1.7507086157 -0.0880684194
+H -0.4152541319 -1.2778643310 1.5909797183
+H 1.8266206736 -2.1068461212 1.1910011808
+H 1.9940616895 -0.3549914386 1.3278851550
+H 2.0032415016 -1.1211958802 -0.2564287199
+14
+Scanning combination 73/73: [425.2970] Energy = -158.5501739685
+C 0.0987099095 0.8072023300 -1.1581831566
+C -0.3893233601 0.3887006924 0.2230974304
+C 0.0439958385 -1.0238636004 0.6037691709
+C 1.5538331740 -1.1610106190 0.7549057879
+H -0.3718305882 1.7300705095 -1.4890672863
+H 1.1771510442 0.9704230092 -1.1463156235
+H -0.1053607380 0.0322752066 -1.8977304990
+H -1.4805822425 0.4277465997 0.2300828302
+H -0.0499857737 1.0998809147 0.9798331328
+H -0.3331549945 -1.7403703127 -0.1296747596
+H -0.4231165144 -1.2823766398 1.5563396241
+H 1.8287578877 -2.1114143090 1.2062429890
+H 1.9611567620 -0.3574377808 1.3692810686
+H 2.0395968113 -1.1039568894 -0.2201243311
diff --git a/example/scan/da.out b/example/scan/da.out
index b30618c..d0eb230 100644
--- a/example/scan/da.out
+++ b/example/scan/da.out
@@ -29306,7 +29306,7 @@ Complete trajectory written to /home/user/software/MAPLE/example/scan/da_traj.xy
======================================================================
Scan completed! Total points: 256Results saved to: /home/user/software/MAPLE/example/scan/da_scan_final.xyz
-Energy range: -386.258496 to -386.187835 eV
+Energy range: -386.258496 to -386.187835 Hartree
diff --git a/example/scan/da_rigid.out b/example/scan/da_rigid.out
index eb58e8a..f95b691 100644
--- a/example/scan/da_rigid.out
+++ b/example/scan/da_rigid.out
@@ -23931,7 +23931,7 @@ Energy: -385.606940
======================================================================
Scan completed! Total points: 256Results saved to: /home/user/software/MAPLE/example/scan/da_rigid_scan_final.xyz
-Energy range: -385.986080 to -385.369932 eV
+Energy range: -385.986080 to -385.369932 Hartree
diff --git a/example/scan/lbfgs/ethanol_torsion.inp b/example/scan/lbfgs/ethanol_torsion.inp
new file mode 100644
index 0000000..28f7d83
--- /dev/null
+++ b/example/scan/lbfgs/ethanol_torsion.inp
@@ -0,0 +1,15 @@
+#model=aimnet2nse
+#scan(method=lbfgs,mode=relaxed)
+#device=gpu0
+
+C 0.00000000 0.00000000 0.00000000
+C 1.52000000 0.00000000 0.00000000
+O 2.07000000 1.21000000 0.00000000
+H 2.94000000 1.20000000 0.00000000
+H -0.54000000 0.94000000 0.00000000
+H -0.54000000 -0.47000000 0.81400000
+H -0.54000000 -0.47000000 -0.81400000
+H 1.92000000 -0.52000000 0.89000000
+H 1.92000000 -0.52000000 -0.89000000
+
+S 1 2 3 4 5.0 72
diff --git a/example/scan/lbfgs/ethanol_torsion.out b/example/scan/lbfgs/ethanol_torsion.out
new file mode 100644
index 0000000..fcffcfe
--- /dev/null
+++ b/example/scan/lbfgs/ethanol_torsion.out
@@ -0,0 +1,2630 @@
+
+**********************************************************************
+* *
+* M A P L E *
+* *
+* MAchine-learning Potential for Landscape Exploration *
+* *
+* *
+* © 2025 University of Pittsburgh. All rights reserved. *
+* Licensed under CC BY 4.0 for academic use. *
+* *
+* Principal Developer: Xujian Wang *
+* *
+**********************************************************************
+
+
+Parsing # commands...
+Global parameter: model = aimnet2nse
+Task set to 'scan'
+Global parameter: device = gpu0
+Parsed configuration:
+----------------------------------------
+Task: scan
+model : aimnet2nse
+method : lbfgs
+mode : relaxed
+device : gpu0
+
+ Coordinates
+**********************************************************************
+
+Group 1 (inline)
+--------------------
+1 C 0.000000 0.000000 0.000000
+2 C 1.520000 0.000000 0.000000
+3 O 2.070000 1.210000 0.000000
+4 H 2.940000 1.200000 0.000000
+5 H -0.540000 0.940000 0.000000
+6 H -0.540000 -0.470000 0.814000
+7 H -0.540000 -0.470000 -0.814000
+8 H 1.920000 -0.520000 0.890000
+9 H 1.920000 -0.520000 -0.890000
+
+======================================================================
+ Constraints and Restraints Summary
+======================================================================
+Scan coordinates: 1
+======================================================================
+
+----------------------------------------------------------------------
+ Scanning combination 1/73: [180.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0436 -0.0042 0.0000
+1 C 1.4831 -0.0410 -0.0000
+2 O 1.9847 1.2934 0.0000
+3 H 2.9407 1.2473 0.0000
+4 H -0.3921 1.0251 -0.0000
+5 H -0.4482 -0.5032 0.8781
+6 H -0.4482 -0.5032 -0.8781
+7 H 1.8368 -0.5721 0.8862
+8 H 1.8368 -0.5721 -0.8862
+
+
+Energy: -155.134260 Convergence criteria Is converged
+Maximum Force: 0.002010 0.002850 Yes
+RMS Force: 0.001078 0.001900 Yes
+Maximum Displacement: 0.002015 0.003150 Yes
+RMS Displacement: 0.000876 0.002100 Yes
+
+LBFGS converged at iteration 12.
+
+----------------------------------------------------------------------
+ Scanning combination 2/73: [185.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0439 -0.0046 -0.0010
+1 C 1.4833 -0.0417 0.0014
+2 O 1.9856 1.2923 0.0059
+3 H 2.9386 1.2489 -0.0720
+4 H -0.3910 1.0251 -0.0003
+5 H -0.4492 -0.5019 0.8770
+6 H -0.4499 -0.5031 -0.8797
+7 H 1.8385 -0.5732 0.8864
+8 H 1.8380 -0.5718 -0.8837
+
+
+Energy: -155.134259 Convergence criteria Is converged
+Maximum Force: 0.001934 0.002850 Yes
+RMS Force: 0.000977 0.001900 Yes
+Maximum Displacement: 0.002639 0.003150 Yes
+RMS Displacement: 0.001307 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 3/73: [190.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0440 -0.0049 -0.0023
+1 C 1.4836 -0.0422 0.0032
+2 O 1.9870 1.2915 0.0113
+3 H 2.9306 1.2524 -0.1434
+4 H -0.3900 1.0252 -0.0008
+5 H -0.4503 -0.5010 0.8761
+6 H -0.4512 -0.5028 -0.8810
+7 H 1.8399 -0.5744 0.8870
+8 H 1.8391 -0.5716 -0.8819
+
+
+Energy: -155.134217 Convergence criteria Is converged
+Maximum Force: 0.001852 0.002850 Yes
+RMS Force: 0.000901 0.001900 Yes
+Maximum Displacement: 0.002427 0.003150 Yes
+RMS Displacement: 0.001139 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 4/73: [195.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0441 -0.0051 -0.0033
+1 C 1.4839 -0.0427 0.0049
+2 O 1.9887 1.2907 0.0166
+3 H 2.9169 1.2580 -0.2140
+4 H -0.3891 1.0253 -0.0014
+5 H -0.4513 -0.5001 0.8751
+6 H -0.4522 -0.5025 -0.8821
+7 H 1.8412 -0.5756 0.8877
+8 H 1.8401 -0.5714 -0.8802
+
+
+Energy: -155.134140 Convergence criteria Is converged
+Maximum Force: 0.001851 0.002850 Yes
+RMS Force: 0.000848 0.001900 Yes
+Maximum Displacement: 0.002566 0.003150 Yes
+RMS Displacement: 0.001127 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 5/73: [200.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0442 -0.0052 -0.0043
+1 C 1.4842 -0.0431 0.0066
+2 O 1.9910 1.2897 0.0217
+3 H 2.8976 1.2656 -0.2830
+4 H -0.3882 1.0255 -0.0020
+5 H -0.4524 -0.4994 0.8742
+6 H -0.4530 -0.5022 -0.8832
+7 H 1.8424 -0.5767 0.8884
+8 H 1.8412 -0.5711 -0.8786
+
+
+Energy: -155.134029 Convergence criteria Is converged
+Maximum Force: 0.001881 0.002850 Yes
+RMS Force: 0.000811 0.001900 Yes
+Maximum Displacement: 0.002654 0.003150 Yes
+RMS Displacement: 0.001119 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 6/73: [205.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0444 -0.0054 -0.0052
+1 C 1.4845 -0.0435 0.0081
+2 O 1.9938 1.2886 0.0266
+3 H 2.8730 1.2752 -0.3501
+4 H -0.3875 1.0257 -0.0026
+5 H -0.4535 -0.4988 0.8732
+6 H -0.4537 -0.5019 -0.8843
+7 H 1.8434 -0.5777 0.8891
+8 H 1.8422 -0.5707 -0.8770
+
+
+Energy: -155.133889 Convergence criteria Is converged
+Maximum Force: 0.001942 0.002850 Yes
+RMS Force: 0.000780 0.001900 Yes
+Maximum Displacement: 0.002747 0.003150 Yes
+RMS Displacement: 0.001124 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 7/73: [210.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0446 -0.0055 -0.0060
+1 C 1.4847 -0.0437 0.0096
+2 O 1.9971 1.2874 0.0313
+3 H 2.8433 1.2869 -0.4146
+4 H -0.3869 1.0258 -0.0033
+5 H -0.4547 -0.4982 0.8723
+6 H -0.4542 -0.5016 -0.8853
+7 H 1.8444 -0.5785 0.8898
+8 H 1.8433 -0.5703 -0.8755
+
+
+Energy: -155.133725 Convergence criteria Is converged
+Maximum Force: 0.002015 0.002850 Yes
+RMS Force: 0.000751 0.001900 Yes
+Maximum Displacement: 0.002824 0.003150 Yes
+RMS Displacement: 0.001129 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 8/73: [215.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0449 -0.0056 -0.0067
+1 C 1.4850 -0.0439 0.0109
+2 O 2.0011 1.2860 0.0357
+3 H 2.8087 1.3006 -0.4760
+4 H -0.3865 1.0260 -0.0039
+5 H -0.4560 -0.4977 0.8714
+6 H -0.4546 -0.5014 -0.8863
+7 H 1.8452 -0.5792 0.8906
+8 H 1.8444 -0.5700 -0.8740
+
+
+Energy: -155.133540 Convergence criteria Is converged
+Maximum Force: 0.002094 0.002850 Yes
+RMS Force: 0.000724 0.001900 Yes
+Maximum Displacement: 0.002906 0.003150 Yes
+RMS Displacement: 0.001141 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 9/73: [220.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0454 -0.0057 -0.0073
+1 C 1.4852 -0.0440 0.0120
+2 O 2.0056 1.2844 0.0399
+3 H 2.7697 1.3162 -0.5340
+4 H -0.3862 1.0262 -0.0046
+5 H -0.4574 -0.4974 0.8706
+6 H -0.4549 -0.5011 -0.8872
+7 H 1.8459 -0.5798 0.8912
+8 H 1.8454 -0.5698 -0.8726
+
+
+Energy: -155.133344 Convergence criteria Is converged
+Maximum Force: 0.002159 0.002850 Yes
+RMS Force: 0.000708 0.001900 Yes
+Maximum Displacement: 0.002981 0.003150 Yes
+RMS Displacement: 0.001162 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 10/73: [225.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0458 -0.0059 -0.0078
+1 C 1.4854 -0.0440 0.0129
+2 O 2.0108 1.2827 0.0438
+3 H 2.7265 1.3338 -0.5879
+4 H -0.3862 1.0263 -0.0051
+5 H -0.4588 -0.4971 0.8697
+6 H -0.4552 -0.5009 -0.8881
+7 H 1.8464 -0.5801 0.8919
+8 H 1.8465 -0.5697 -0.8712
+
+
+Energy: -155.133142 Convergence criteria Is converged
+Maximum Force: 0.002208 0.002850 Yes
+RMS Force: 0.000710 0.001900 Yes
+Maximum Displacement: 0.003083 0.003150 Yes
+RMS Displacement: 0.001196 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 11/73: [230.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0464 -0.0060 -0.0077
+1 C 1.4859 -0.0441 0.0132
+2 O 2.0170 1.2806 0.0473
+3 H 2.6792 1.3535 -0.6376
+4 H -0.3866 1.0264 -0.0058
+5 H -0.4614 -0.4970 0.8692
+6 H -0.4553 -0.5004 -0.8887
+7 H 1.8467 -0.5799 0.8923
+8 H 1.8485 -0.5702 -0.8700
+
+
+Energy: -155.132949 Convergence criteria Is converged
+Maximum Force: 0.001892 0.002850 Yes
+RMS Force: 0.000670 0.001900 Yes
+Maximum Displacement: 0.001028 0.003150 Yes
+RMS Displacement: 0.000344 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 12/73: [235.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0470 -0.0061 -0.0078
+1 C 1.4862 -0.0440 0.0135
+2 O 2.0236 1.2783 0.0505
+3 H 2.6287 1.3748 -0.6824
+4 H -0.3873 1.0263 -0.0063
+5 H -0.4637 -0.4970 0.8685
+6 H -0.4554 -0.4999 -0.8893
+7 H 1.8468 -0.5795 0.8928
+8 H 1.8503 -0.5708 -0.8688
+
+
+Energy: -155.132767 Convergence criteria Is converged
+Maximum Force: 0.001626 0.002850 Yes
+RMS Force: 0.000617 0.001900 Yes
+Maximum Displacement: 0.000915 0.003150 Yes
+RMS Displacement: 0.000329 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 13/73: [240.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0477 -0.0061 -0.0079
+1 C 1.4865 -0.0438 0.0135
+2 O 2.0307 1.2759 0.0533
+3 H 2.5753 1.3977 -0.7219
+4 H -0.3883 1.0262 -0.0066
+5 H -0.4657 -0.4971 0.8678
+6 H -0.4556 -0.4996 -0.8898
+7 H 1.8467 -0.5787 0.8933
+8 H 1.8518 -0.5717 -0.8676
+
+
+Energy: -155.132608 Convergence criteria Is converged
+Maximum Force: 0.001394 0.002850 Yes
+RMS Force: 0.000607 0.001900 Yes
+Maximum Displacement: 0.000804 0.003150 Yes
+RMS Displacement: 0.000329 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 14/73: [245.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0482 -0.0060 -0.0081
+1 C 1.4868 -0.0436 0.0133
+2 O 2.0382 1.2732 0.0557
+3 H 2.5191 1.4218 -0.7560
+4 H -0.3893 1.0262 -0.0068
+5 H -0.4675 -0.4972 0.8670
+6 H -0.4558 -0.4994 -0.8903
+7 H 1.8464 -0.5775 0.8938
+8 H 1.8533 -0.5728 -0.8665
+
+
+Energy: -155.132486 Convergence criteria Is converged
+Maximum Force: 0.001281 0.002850 Yes
+RMS Force: 0.000615 0.001900 Yes
+Maximum Displacement: 0.000708 0.003150 Yes
+RMS Displacement: 0.000343 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 15/73: [250.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0487 -0.0058 -0.0084
+1 C 1.4870 -0.0434 0.0129
+2 O 2.0458 1.2703 0.0577
+3 H 2.4605 1.4470 -0.7842
+4 H -0.3903 1.0262 -0.0071
+5 H -0.4690 -0.4974 0.8662
+6 H -0.4559 -0.4992 -0.8908
+7 H 1.8460 -0.5760 0.8943
+8 H 1.8546 -0.5742 -0.8654
+
+
+Energy: -155.132417 Convergence criteria Is converged
+Maximum Force: 0.001393 0.002850 Yes
+RMS Force: 0.000623 0.001900 Yes
+Maximum Displacement: 0.000750 0.003150 Yes
+RMS Displacement: 0.000359 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 16/73: [255.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0489 -0.0054 -0.0086
+1 C 1.4874 -0.0432 0.0125
+2 O 2.0534 1.2672 0.0594
+3 H 2.3996 1.4731 -0.8065
+4 H -0.3911 1.0264 -0.0075
+5 H -0.4701 -0.4975 0.8653
+6 H -0.4560 -0.4989 -0.8912
+7 H 1.8455 -0.5743 0.8949
+8 H 1.8559 -0.5759 -0.8643
+
+
+Energy: -155.132413 Convergence criteria Is converged
+Maximum Force: 0.001576 0.002850 Yes
+RMS Force: 0.000634 0.001900 Yes
+Maximum Displacement: 0.000874 0.003150 Yes
+RMS Displacement: 0.000378 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 17/73: [260.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0489 -0.0048 -0.0090
+1 C 1.4878 -0.0433 0.0119
+2 O 2.0606 1.2640 0.0606
+3 H 2.3367 1.4997 -0.8226
+4 H -0.3916 1.0270 -0.0080
+5 H -0.4710 -0.4975 0.8643
+6 H -0.4559 -0.4985 -0.8916
+7 H 1.8451 -0.5724 0.8956
+8 H 1.8572 -0.5779 -0.8633
+
+
+Energy: -155.132486 Convergence criteria Is converged
+Maximum Force: 0.001783 0.002850 Yes
+RMS Force: 0.000667 0.001900 Yes
+Maximum Displacement: 0.001023 0.003150 Yes
+RMS Displacement: 0.000410 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 18/73: [265.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0486 -0.0039 -0.0095
+1 C 1.4884 -0.0436 0.0113
+2 O 2.0673 1.2605 0.0615
+3 H 2.2722 1.5267 -0.8325
+4 H -0.3918 1.0278 -0.0087
+5 H -0.4716 -0.4973 0.8632
+6 H -0.4557 -0.4980 -0.8920
+7 H 1.8448 -0.5706 0.8963
+8 H 1.8585 -0.5804 -0.8623
+
+
+Energy: -155.132639 Convergence criteria Is converged
+Maximum Force: 0.002022 0.002850 Yes
+RMS Force: 0.000741 0.001900 Yes
+Maximum Displacement: 0.001208 0.003150 Yes
+RMS Displacement: 0.000467 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 19/73: [270.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0479 -0.0028 -0.0100
+1 C 1.4891 -0.0442 0.0106
+2 O 2.0735 1.2568 0.0617
+3 H 2.2065 1.5540 -0.8362
+4 H -0.3918 1.0290 -0.0094
+5 H -0.4718 -0.4967 0.8620
+6 H -0.4553 -0.4973 -0.8924
+7 H 1.8447 -0.5688 0.8971
+8 H 1.8598 -0.5833 -0.8612
+
+
+Energy: -155.132864 Convergence criteria Is converged
+Maximum Force: 0.002273 0.002850 Yes
+RMS Force: 0.000847 0.001900 Yes
+Maximum Displacement: 0.001433 0.003150 Yes
+RMS Displacement: 0.000550 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 20/73: [275.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0469 -0.0016 -0.0107
+1 C 1.4900 -0.0450 0.0100
+2 O 2.0790 1.2531 0.0614
+3 H 2.1402 1.5813 -0.8337
+4 H -0.3915 1.0304 -0.0102
+5 H -0.4719 -0.4957 0.8607
+6 H -0.4546 -0.4963 -0.8929
+7 H 1.8448 -0.5673 0.8981
+8 H 1.8612 -0.5868 -0.8599
+
+
+Energy: -155.133144 Convergence criteria Is converged
+Maximum Force: 0.002502 0.002850 Yes
+RMS Force: 0.000953 0.001900 Yes
+Maximum Displacement: 0.001725 0.003150 Yes
+RMS Displacement: 0.000638 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 21/73: [280.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0457 -0.0003 -0.0115
+1 C 1.4910 -0.0460 0.0095
+2 O 2.0839 1.2495 0.0603
+3 H 2.0742 1.6085 -0.8252
+4 H -0.3911 1.0318 -0.0110
+5 H -0.4718 -0.4944 0.8594
+6 H -0.4538 -0.4952 -0.8936
+7 H 1.8451 -0.5659 0.8990
+8 H 1.8625 -0.5907 -0.8586
+
+
+Energy: -155.133447 Convergence criteria Is converged
+Maximum Force: 0.002660 0.002850 Yes
+RMS Force: 0.001019 0.001900 Yes
+Maximum Displacement: 0.001921 0.003150 Yes
+RMS Displacement: 0.000697 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 22/73: [285.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0446 0.0009 -0.0124
+1 C 1.4920 -0.0470 0.0093
+2 O 2.0886 1.2460 0.0584
+3 H 2.0093 1.6354 -0.8109
+4 H -0.3906 1.0330 -0.0116
+5 H -0.4717 -0.4930 0.8581
+6 H -0.4530 -0.4939 -0.8945
+7 H 1.8454 -0.5647 0.9000
+8 H 1.8638 -0.5947 -0.8570
+
+
+Energy: -155.133736 Convergence criteria Is converged
+Maximum Force: 0.002740 0.002850 Yes
+RMS Force: 0.001026 0.001900 Yes
+Maximum Displacement: 0.001929 0.003150 Yes
+RMS Displacement: 0.000699 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 23/73: [290.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0436 0.0018 -0.0134
+1 C 1.4929 -0.0478 0.0092
+2 O 2.0932 1.2429 0.0557
+3 H 1.9464 1.6618 -0.7912
+4 H -0.3901 1.0339 -0.0120
+5 H -0.4718 -0.4915 0.8570
+6 H -0.4523 -0.4926 -0.8955
+7 H 1.8457 -0.5636 0.9010
+8 H 1.8648 -0.5986 -0.8553
+
+
+Energy: -155.133975 Convergence criteria Is converged
+Maximum Force: 0.002748 0.002850 Yes
+RMS Force: 0.000981 0.001900 Yes
+Maximum Displacement: 0.001879 0.003150 Yes
+RMS Displacement: 0.000650 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 24/73: [295.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0426 0.0025 -0.0144
+1 C 1.4937 -0.0485 0.0094
+2 O 2.0979 1.2400 0.0520
+3 H 1.8861 1.6875 -0.7662
+4 H -0.3900 1.0346 -0.0121
+5 H -0.4720 -0.4901 0.8559
+6 H -0.4516 -0.4913 -0.8966
+7 H 1.8460 -0.5625 0.9021
+8 H 1.8657 -0.6023 -0.8534
+
+
+Energy: -155.134137 Convergence criteria Is converged
+Maximum Force: 0.002722 0.002850 Yes
+RMS Force: 0.000920 0.001900 Yes
+Maximum Displacement: 0.001767 0.003150 Yes
+RMS Displacement: 0.000586 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 25/73: [300.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0418 0.0030 -0.0153
+1 C 1.4945 -0.0491 0.0097
+2 O 2.1025 1.2374 0.0476
+3 H 1.8285 1.7121 -0.7361
+4 H -0.3900 1.0351 -0.0122
+5 H -0.4723 -0.4889 0.8549
+6 H -0.4509 -0.4900 -0.8979
+7 H 1.8462 -0.5615 0.9032
+8 H 1.8664 -0.6057 -0.8515
+
+
+Energy: -155.134210 Convergence criteria Is converged
+Maximum Force: 0.002678 0.002850 Yes
+RMS Force: 0.000871 0.001900 Yes
+Maximum Displacement: 0.001654 0.003150 Yes
+RMS Displacement: 0.000536 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 26/73: [305.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0411 0.0035 -0.0161
+1 C 1.4953 -0.0496 0.0100
+2 O 2.1070 1.2351 0.0424
+3 H 1.7738 1.7355 -0.7013
+4 H -0.3901 1.0355 -0.0122
+5 H -0.4726 -0.4879 0.8538
+6 H -0.4501 -0.4887 -0.8992
+7 H 1.8464 -0.5605 0.9046
+8 H 1.8669 -0.6089 -0.8496
+
+
+Energy: -155.134199 Convergence criteria Is converged
+Maximum Force: 0.002625 0.002850 Yes
+RMS Force: 0.000849 0.001900 Yes
+Maximum Displacement: 0.001562 0.003150 Yes
+RMS Displacement: 0.000508 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 27/73: [310.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0404 0.0039 -0.0169
+1 C 1.4962 -0.0502 0.0104
+2 O 2.1111 1.2332 0.0366
+3 H 1.7222 1.7574 -0.6620
+4 H -0.3900 1.0359 -0.0123
+5 H -0.4730 -0.4869 0.8529
+6 H -0.4493 -0.4872 -0.9005
+7 H 1.8465 -0.5596 0.9061
+8 H 1.8673 -0.6119 -0.8476
+
+
+Energy: -155.134116 Convergence criteria Is converged
+Maximum Force: 0.002572 0.002850 Yes
+RMS Force: 0.000850 0.001900 Yes
+Maximum Displacement: 0.001492 0.003150 Yes
+RMS Displacement: 0.000497 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 28/73: [315.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0396 0.0043 -0.0175
+1 C 1.4971 -0.0508 0.0109
+2 O 2.1147 1.2316 0.0302
+3 H 1.6738 1.7778 -0.6184
+4 H -0.3897 1.0363 -0.0125
+5 H -0.4734 -0.4861 0.8519
+6 H -0.4483 -0.4857 -0.9018
+7 H 1.8466 -0.5589 0.9077
+8 H 1.8677 -0.6147 -0.8457
+
+
+Energy: -155.133978 Convergence criteria Is converged
+Maximum Force: 0.002535 0.002850 Yes
+RMS Force: 0.000872 0.001900 Yes
+Maximum Displacement: 0.001446 0.003150 Yes
+RMS Displacement: 0.000501 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 29/73: [320.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0388 0.0047 -0.0180
+1 C 1.4981 -0.0515 0.0115
+2 O 2.1177 1.2302 0.0233
+3 H 1.6288 1.7965 -0.5710
+4 H -0.3892 1.0368 -0.0127
+5 H -0.4739 -0.4853 0.8509
+6 H -0.4473 -0.4839 -0.9031
+7 H 1.8466 -0.5583 0.9095
+8 H 1.8681 -0.6174 -0.8437
+
+
+Energy: -155.133802 Convergence criteria Is converged
+Maximum Force: 0.002523 0.002850 Yes
+RMS Force: 0.000901 0.001900 Yes
+Maximum Displacement: 0.001428 0.003150 Yes
+RMS Displacement: 0.000513 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 30/73: [325.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0379 0.0052 -0.0185
+1 C 1.4990 -0.0523 0.0120
+2 O 2.1201 1.2291 0.0158
+3 H 1.5878 1.8136 -0.5201
+4 H -0.3886 1.0373 -0.0130
+5 H -0.4743 -0.4846 0.8500
+6 H -0.4462 -0.4821 -0.9043
+7 H 1.8467 -0.5579 0.9114
+8 H 1.8685 -0.6201 -0.8418
+
+
+Energy: -155.133600 Convergence criteria Is converged
+Maximum Force: 0.002532 0.002850 Yes
+RMS Force: 0.000917 0.001900 Yes
+Maximum Displacement: 0.001429 0.003150 Yes
+RMS Displacement: 0.000519 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 31/73: [330.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0371 0.0056 -0.0189
+1 C 1.5000 -0.0531 0.0126
+2 O 2.1219 1.2282 0.0079
+3 H 1.5512 1.8292 -0.4660
+4 H -0.3881 1.0378 -0.0133
+5 H -0.4748 -0.4840 0.8491
+6 H -0.4451 -0.4802 -0.9055
+7 H 1.8467 -0.5574 0.9134
+8 H 1.8689 -0.6229 -0.8399
+
+
+Energy: -155.133382 Convergence criteria Is converged
+Maximum Force: 0.002547 0.002850 Yes
+RMS Force: 0.000909 0.001900 Yes
+Maximum Displacement: 0.001436 0.003150 Yes
+RMS Displacement: 0.000514 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 32/73: [335.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0363 0.0061 -0.0192
+1 C 1.5009 -0.0538 0.0132
+2 O 2.1232 1.2274 -0.0003
+3 H 1.5192 1.8432 -0.4091
+4 H -0.3878 1.0383 -0.0135
+5 H -0.4752 -0.4835 0.8482
+6 H -0.4439 -0.4783 -0.9067
+7 H 1.8467 -0.5569 0.9154
+8 H 1.8694 -0.6256 -0.8379
+
+
+Energy: -155.133161 Convergence criteria Is converged
+Maximum Force: 0.002553 0.002850 Yes
+RMS Force: 0.000881 0.001900 Yes
+Maximum Displacement: 0.001440 0.003150 Yes
+RMS Displacement: 0.000497 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 33/73: [340.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0356 0.0065 -0.0195
+1 C 1.5016 -0.0544 0.0138
+2 O 2.1241 1.2268 -0.0089
+3 H 1.4923 1.8557 -0.3499
+4 H -0.3878 1.0386 -0.0137
+5 H -0.4755 -0.4833 0.8473
+6 H -0.4428 -0.4764 -0.9078
+7 H 1.8467 -0.5563 0.9174
+8 H 1.8699 -0.6283 -0.8359
+
+
+Energy: -155.132948 Convergence criteria Is converged
+Maximum Force: 0.002532 0.002850 Yes
+RMS Force: 0.000842 0.001900 Yes
+Maximum Displacement: 0.001428 0.003150 Yes
+RMS Displacement: 0.000476 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 34/73: [345.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0350 0.0069 -0.0196
+1 C 1.5022 -0.0549 0.0142
+2 O 2.1245 1.2264 -0.0177
+3 H 1.4707 1.8665 -0.2885
+4 H -0.3880 1.0388 -0.0140
+5 H -0.4759 -0.4834 0.8464
+6 H -0.4417 -0.4747 -0.9088
+7 H 1.8465 -0.5556 0.9193
+8 H 1.8705 -0.6310 -0.8338
+
+
+Energy: -155.132760 Convergence criteria Is converged
+Maximum Force: 0.002472 0.002850 Yes
+RMS Force: 0.000807 0.001900 Yes
+Maximum Displacement: 0.001394 0.003150 Yes
+RMS Displacement: 0.000456 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 35/73: [350.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0346 0.0071 -0.0197
+1 C 1.5027 -0.0552 0.0146
+2 O 2.1245 1.2261 -0.0267
+3 H 1.4544 1.8755 -0.2256
+4 H -0.3884 1.0389 -0.0142
+5 H -0.4763 -0.4837 0.8456
+6 H -0.4407 -0.4731 -0.9098
+7 H 1.8462 -0.5547 0.9212
+8 H 1.8712 -0.6335 -0.8317
+
+
+Energy: -155.132611 Convergence criteria Is converged
+Maximum Force: 0.002362 0.002850 Yes
+RMS Force: 0.000775 0.001900 Yes
+Maximum Displacement: 0.001328 0.003150 Yes
+RMS Displacement: 0.000440 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 36/73: [355.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0343 0.0073 -0.0198
+1 C 1.5029 -0.0553 0.0150
+2 O 2.1242 1.2260 -0.0357
+3 H 1.4435 1.8827 -0.1614
+4 H -0.3889 1.0389 -0.0145
+5 H -0.4767 -0.4842 0.8448
+6 H -0.4397 -0.4717 -0.9107
+7 H 1.8459 -0.5536 0.9229
+8 H 1.8719 -0.6358 -0.8296
+
+
+Energy: -155.132512 Convergence criteria Is converged
+Maximum Force: 0.002203 0.002850 Yes
+RMS Force: 0.000749 0.001900 Yes
+Maximum Displacement: 0.001230 0.003150 Yes
+RMS Displacement: 0.000425 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 37/73: [360.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0341 0.0074 -0.0198
+1 C 1.5030 -0.0553 0.0153
+2 O 2.1235 1.2260 -0.0448
+3 H 1.4380 1.8878 -0.0964
+4 H -0.3894 1.0389 -0.0149
+5 H -0.4771 -0.4848 0.8440
+6 H -0.4389 -0.4705 -0.9116
+7 H 1.8454 -0.5522 0.9247
+8 H 1.8726 -0.6377 -0.8274
+
+
+Energy: -155.132474 Convergence criteria Is converged
+Maximum Force: 0.002006 0.002850 Yes
+RMS Force: 0.000729 0.001900 Yes
+Maximum Displacement: 0.001109 0.003150 Yes
+RMS Displacement: 0.000413 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 38/73: [365.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0341 0.0073 -0.0198
+1 C 1.5029 -0.0551 0.0156
+2 O 2.1223 1.2261 -0.0538
+3 H 1.4378 1.8906 -0.0310
+4 H -0.3896 1.0387 -0.0154
+5 H -0.4776 -0.4856 0.8434
+6 H -0.4381 -0.4694 -0.9124
+7 H 1.8450 -0.5506 0.9263
+8 H 1.8733 -0.6393 -0.8253
+
+
+Energy: -155.132500 Convergence criteria Is converged
+Maximum Force: 0.001796 0.002850 Yes
+RMS Force: 0.000714 0.001900 Yes
+Maximum Displacement: 0.000975 0.003150 Yes
+RMS Displacement: 0.000404 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 39/73: [370.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0342 0.0072 -0.0198
+1 C 1.5026 -0.0549 0.0159
+2 O 2.1207 1.2264 -0.0626
+3 H 1.4427 1.8912 0.0343
+4 H -0.3897 1.0386 -0.0159
+5 H -0.4781 -0.4864 0.8427
+6 H -0.4374 -0.4685 -0.9132
+7 H 1.8445 -0.5487 0.9280
+8 H 1.8741 -0.6404 -0.8232
+
+
+Energy: -155.132589 Convergence criteria Is converged
+Maximum Force: 0.001869 0.002850 Yes
+RMS Force: 0.000709 0.001900 Yes
+Maximum Displacement: 0.001016 0.003150 Yes
+RMS Displacement: 0.000402 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 40/73: [375.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0344 0.0069 -0.0198
+1 C 1.5022 -0.0545 0.0162
+2 O 2.1186 1.2268 -0.0713
+3 H 1.4528 1.8894 0.0991
+4 H -0.3893 1.0385 -0.0164
+5 H -0.4787 -0.4874 0.8421
+6 H -0.4369 -0.4678 -0.9141
+7 H 1.8440 -0.5466 0.9296
+8 H 1.8749 -0.6413 -0.8211
+
+
+Energy: -155.132736 Convergence criteria Is converged
+Maximum Force: 0.002008 0.002850 Yes
+RMS Force: 0.000713 0.001900 Yes
+Maximum Displacement: 0.001106 0.003150 Yes
+RMS Displacement: 0.000405 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 41/73: [380.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0347 0.0066 -0.0198
+1 C 1.5017 -0.0541 0.0165
+2 O 2.1159 1.2274 -0.0797
+3 H 1.4679 1.8853 0.1630
+4 H -0.3887 1.0384 -0.0169
+5 H -0.4793 -0.4883 0.8415
+6 H -0.4364 -0.4671 -0.9149
+7 H 1.8435 -0.5442 0.9313
+8 H 1.8758 -0.6419 -0.8191
+
+
+Energy: -155.132930 Convergence criteria Is converged
+Maximum Force: 0.002142 0.002850 Yes
+RMS Force: 0.000725 0.001900 Yes
+Maximum Displacement: 0.001194 0.003150 Yes
+RMS Displacement: 0.000413 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 42/73: [385.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0351 0.0061 -0.0199
+1 C 1.5010 -0.0536 0.0169
+2 O 2.1127 1.2281 -0.0878
+3 H 1.4879 1.8789 0.2255
+4 H -0.3876 1.0383 -0.0174
+5 H -0.4801 -0.4893 0.8409
+6 H -0.4360 -0.4666 -0.9158
+7 H 1.8431 -0.5417 0.9330
+8 H 1.8766 -0.6422 -0.8170
+
+
+Energy: -155.133158 Convergence criteria Is converged
+Maximum Force: 0.002258 0.002850 Yes
+RMS Force: 0.000741 0.001900 Yes
+Maximum Displacement: 0.001272 0.003150 Yes
+RMS Displacement: 0.000423 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 43/73: [390.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0355 0.0056 -0.0201
+1 C 1.5003 -0.0531 0.0173
+2 O 2.1090 1.2290 -0.0956
+3 H 1.5129 1.8705 0.2863
+4 H -0.3863 1.0382 -0.0178
+5 H -0.4809 -0.4904 0.8403
+6 H -0.4357 -0.4661 -0.9167
+7 H 1.8428 -0.5389 0.9347
+8 H 1.8775 -0.6424 -0.8150
+
+
+Energy: -155.133401 Convergence criteria Is converged
+Maximum Force: 0.002344 0.002850 Yes
+RMS Force: 0.000753 0.001900 Yes
+Maximum Displacement: 0.001327 0.003150 Yes
+RMS Displacement: 0.000429 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 44/73: [395.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0360 0.0050 -0.0204
+1 C 1.4994 -0.0525 0.0179
+2 O 2.1047 1.2301 -0.1030
+3 H 1.5427 1.8601 0.3447
+4 H -0.3848 1.0381 -0.0181
+5 H -0.4818 -0.4916 0.8396
+6 H -0.4355 -0.4657 -0.9177
+7 H 1.8426 -0.5361 0.9364
+8 H 1.8784 -0.6425 -0.8130
+
+
+Energy: -155.133641 Convergence criteria Is converged
+Maximum Force: 0.002396 0.002850 Yes
+RMS Force: 0.000758 0.001900 Yes
+Maximum Displacement: 0.001352 0.003150 Yes
+RMS Displacement: 0.000430 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 45/73: [400.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0366 0.0043 -0.0207
+1 C 1.4985 -0.0519 0.0185
+2 O 2.1000 1.2315 -0.1099
+3 H 1.5772 1.8480 0.4004
+4 H -0.3832 1.0379 -0.0183
+5 H -0.4828 -0.4928 0.8388
+6 H -0.4353 -0.4655 -0.9187
+7 H 1.8425 -0.5333 0.9381
+8 H 1.8792 -0.6425 -0.8110
+
+
+Energy: -155.133861 Convergence criteria Is converged
+Maximum Force: 0.002417 0.002850 Yes
+RMS Force: 0.000756 0.001900 Yes
+Maximum Displacement: 0.001351 0.003150 Yes
+RMS Displacement: 0.000425 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 46/73: [405.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0372 0.0036 -0.0211
+1 C 1.4976 -0.0513 0.0192
+2 O 2.0950 1.2330 -0.1161
+3 H 1.6165 1.8342 0.4530
+4 H -0.3819 1.0377 -0.0183
+5 H -0.4838 -0.4942 0.8379
+6 H -0.4352 -0.4654 -0.9197
+7 H 1.8424 -0.5306 0.9398
+8 H 1.8799 -0.6424 -0.8091
+
+
+Energy: -155.134043 Convergence criteria Is converged
+Maximum Force: 0.002419 0.002850 Yes
+RMS Force: 0.000753 0.001900 Yes
+Maximum Displacement: 0.001328 0.003150 Yes
+RMS Displacement: 0.000417 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 47/73: [410.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0378 0.0028 -0.0215
+1 C 1.4966 -0.0508 0.0199
+2 O 2.0896 1.2348 -0.1217
+3 H 1.6603 1.8189 0.5022
+4 H -0.3808 1.0374 -0.0184
+5 H -0.4849 -0.4956 0.8368
+6 H -0.4350 -0.4655 -0.9207
+7 H 1.8424 -0.5279 0.9416
+8 H 1.8806 -0.6423 -0.8072
+
+
+Energy: -155.134177 Convergence criteria Is converged
+Maximum Force: 0.002418 0.002850 Yes
+RMS Force: 0.000761 0.001900 Yes
+Maximum Displacement: 0.001303 0.003150 Yes
+RMS Displacement: 0.000414 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 48/73: [415.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0386 0.0021 -0.0220
+1 C 1.4956 -0.0502 0.0207
+2 O 2.0839 1.2368 -0.1266
+3 H 1.7084 1.8021 0.5474
+4 H -0.3800 1.0370 -0.0184
+5 H -0.4861 -0.4972 0.8357
+6 H -0.4348 -0.4657 -0.9218
+7 H 1.8423 -0.5252 0.9434
+8 H 1.8812 -0.6421 -0.8054
+
+
+Energy: -155.134255 Convergence criteria Is converged
+Maximum Force: 0.002431 0.002850 Yes
+RMS Force: 0.000790 0.001900 Yes
+Maximum Displacement: 0.001290 0.003150 Yes
+RMS Displacement: 0.000422 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 49/73: [420.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0394 0.0014 -0.0225
+1 C 1.4946 -0.0497 0.0214
+2 O 2.0781 1.2391 -0.1307
+3 H 1.7605 1.7839 0.5885
+4 H -0.3796 1.0365 -0.0183
+5 H -0.4872 -0.4988 0.8344
+6 H -0.4345 -0.4661 -0.9228
+7 H 1.8421 -0.5224 0.9451
+8 H 1.8818 -0.6420 -0.8038
+
+
+Energy: -155.134270 Convergence criteria Is converged
+Maximum Force: 0.002466 0.002850 Yes
+RMS Force: 0.000832 0.001900 Yes
+Maximum Displacement: 0.001295 0.003150 Yes
+RMS Displacement: 0.000438 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 50/73: [425.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0402 0.0007 -0.0230
+1 C 1.4936 -0.0493 0.0221
+2 O 2.0722 1.2416 -0.1339
+3 H 1.8159 1.7642 0.6250
+4 H -0.3793 1.0359 -0.0182
+5 H -0.4884 -0.5005 0.8331
+6 H -0.4341 -0.4667 -0.9240
+7 H 1.8418 -0.5196 0.9469
+8 H 1.8823 -0.6420 -0.8022
+
+
+Energy: -155.134213 Convergence criteria Is converged
+Maximum Force: 0.002522 0.002850 Yes
+RMS Force: 0.000870 0.001900 Yes
+Maximum Displacement: 0.001310 0.003150 Yes
+RMS Displacement: 0.000451 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 51/73: [430.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0411 0.0000 -0.0236
+1 C 1.4926 -0.0489 0.0228
+2 O 2.0661 1.2444 -0.1363
+3 H 1.8743 1.7430 0.6567
+4 H -0.3790 1.0354 -0.0179
+5 H -0.4896 -0.5022 0.8318
+6 H -0.4337 -0.4673 -0.9251
+7 H 1.8414 -0.5167 0.9486
+8 H 1.8826 -0.6421 -0.8008
+
+
+Energy: -155.134078 Convergence criteria Is converged
+Maximum Force: 0.002598 0.002850 Yes
+RMS Force: 0.000897 0.001900 Yes
+Maximum Displacement: 0.001335 0.003150 Yes
+RMS Displacement: 0.000460 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 52/73: [435.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0419 -0.0008 -0.0242
+1 C 1.4917 -0.0485 0.0233
+2 O 2.0599 1.2475 -0.1380
+3 H 1.9351 1.7204 0.6832
+4 H -0.3784 1.0348 -0.0175
+5 H -0.4907 -0.5039 0.8304
+6 H -0.4333 -0.4680 -0.9263
+7 H 1.8408 -0.5137 0.9503
+8 H 1.8829 -0.6424 -0.7995
+
+
+Energy: -155.133866 Convergence criteria Is converged
+Maximum Force: 0.002690 0.002850 Yes
+RMS Force: 0.000925 0.001900 Yes
+Maximum Displacement: 0.001370 0.003150 Yes
+RMS Displacement: 0.000469 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 53/73: [440.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0429 -0.0017 -0.0248
+1 C 1.4907 -0.0482 0.0237
+2 O 2.0537 1.2508 -0.1388
+3 H 1.9980 1.6968 0.7043
+4 H -0.3778 1.0342 -0.0169
+5 H -0.4918 -0.5056 0.8291
+6 H -0.4329 -0.4686 -0.9276
+7 H 1.8401 -0.5105 0.9520
+8 H 1.8831 -0.6429 -0.7982
+
+
+Energy: -155.133592 Convergence criteria Is converged
+Maximum Force: 0.002781 0.002850 Yes
+RMS Force: 0.000969 0.001900 Yes
+Maximum Displacement: 0.001423 0.003150 Yes
+RMS Displacement: 0.000490 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 54/73: [445.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0439 -0.0028 -0.0255
+1 C 1.4897 -0.0477 0.0240
+2 O 2.0477 1.2543 -0.1387
+3 H 2.0627 1.6722 0.7197
+4 H -0.3771 1.0335 -0.0164
+5 H -0.4929 -0.5075 0.8277
+6 H -0.4325 -0.4693 -0.9291
+7 H 1.8392 -0.5071 0.9536
+8 H 1.8833 -0.6435 -0.7970
+
+
+Energy: -155.133286 Convergence criteria Is converged
+Maximum Force: 0.002846 0.002850 Yes
+RMS Force: 0.001031 0.001900 Yes
+Maximum Displacement: 0.001490 0.003150 Yes
+RMS Displacement: 0.000526 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 55/73: [450.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0480 -0.0064 -0.0252
+1 C 1.4863 -0.0436 0.0214
+2 O 2.0493 1.2584 -0.1381
+3 H 2.1407 1.6471 0.7295
+4 H -0.3787 1.0298 -0.0112
+5 H -0.4987 -0.5201 0.8240
+6 H -0.4324 -0.4691 -0.9318
+7 H 1.8311 -0.4900 0.9556
+8 H 1.8834 -0.6469 -0.7952
+
+
+Energy: -155.133048 Convergence criteria Is converged
+Maximum Force: 0.001890 0.002850 Yes
+RMS Force: 0.000768 0.001900 Yes
+Maximum Displacement: 0.002762 0.003150 Yes
+RMS Displacement: 0.001352 0.002100 Yes
+
+LBFGS converged at iteration 7.
+
+----------------------------------------------------------------------
+ Scanning combination 56/73: [455.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0480 -0.0067 -0.0265
+1 C 1.4867 -0.0434 0.0229
+2 O 2.0434 1.2614 -0.1377
+3 H 2.2047 1.6205 0.7324
+4 H -0.3797 1.0291 -0.0105
+5 H -0.4979 -0.5205 0.8219
+6 H -0.4327 -0.4691 -0.9335
+7 H 1.8312 -0.4899 0.9582
+8 H 1.8829 -0.6465 -0.7930
+
+
+Energy: -155.132801 Convergence criteria Is converged
+Maximum Force: 0.001074 0.002850 Yes
+RMS Force: 0.000522 0.001900 Yes
+Maximum Displacement: 0.000421 0.003150 Yes
+RMS Displacement: 0.000206 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 57/73: [460.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0482 -0.0072 -0.0275
+1 C 1.4863 -0.0430 0.0237
+2 O 2.0377 1.2645 -0.1357
+3 H 2.2701 1.5941 0.7295
+4 H -0.3806 1.0281 -0.0100
+5 H -0.4978 -0.5214 0.8204
+6 H -0.4326 -0.4691 -0.9352
+7 H 1.8307 -0.4888 0.9601
+8 H 1.8828 -0.6469 -0.7913
+
+
+Energy: -155.132614 Convergence criteria Is converged
+Maximum Force: 0.001535 0.002850 Yes
+RMS Force: 0.000725 0.001900 Yes
+Maximum Displacement: 0.000882 0.003150 Yes
+RMS Displacement: 0.000315 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 58/73: [465.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0486 -0.0079 -0.0281
+1 C 1.4858 -0.0425 0.0241
+2 O 2.0323 1.2676 -0.1328
+3 H 2.3360 1.5675 0.7208
+4 H -0.3815 1.0270 -0.0097
+5 H -0.4981 -0.5228 0.8190
+6 H -0.4323 -0.4690 -0.9367
+7 H 1.8295 -0.4871 0.9616
+8 H 1.8828 -0.6476 -0.7898
+
+
+Energy: -155.132512 Convergence criteria Is converged
+Maximum Force: 0.001786 0.002850 Yes
+RMS Force: 0.000871 0.001900 Yes
+Maximum Displacement: 0.001159 0.003150 Yes
+RMS Displacement: 0.000413 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 59/73: [470.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0488 -0.0085 -0.0285
+1 C 1.4854 -0.0420 0.0243
+2 O 2.0273 1.2707 -0.1293
+3 H 2.4011 1.5408 0.7063
+4 H -0.3827 1.0259 -0.0096
+5 H -0.4985 -0.5244 0.8178
+6 H -0.4317 -0.4688 -0.9381
+7 H 1.8280 -0.4852 0.9628
+8 H 1.8829 -0.6486 -0.7883
+
+
+Energy: -155.132502 Convergence criteria Is converged
+Maximum Force: 0.001801 0.002850 Yes
+RMS Force: 0.000909 0.001900 Yes
+Maximum Displacement: 0.001190 0.003150 Yes
+RMS Displacement: 0.000446 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 60/73: [475.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0487 -0.0088 -0.0289
+1 C 1.4852 -0.0414 0.0244
+2 O 2.0225 1.2736 -0.1256
+3 H 2.4644 1.5137 0.6859
+4 H -0.3840 1.0250 -0.0095
+5 H -0.4987 -0.5259 0.8166
+6 H -0.4310 -0.4684 -0.9393
+7 H 1.8262 -0.4834 0.9640
+8 H 1.8832 -0.6495 -0.7870
+
+
+Energy: -155.132573 Convergence criteria Is converged
+Maximum Force: 0.001741 0.002850 Yes
+RMS Force: 0.000868 0.001900 Yes
+Maximum Displacement: 0.001012 0.003150 Yes
+RMS Displacement: 0.000424 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 61/73: [480.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0484 -0.0090 -0.0293
+1 C 1.4852 -0.0409 0.0247
+2 O 2.0177 1.2764 -0.1216
+3 H 2.5252 1.4866 0.6596
+4 H -0.3853 1.0243 -0.0093
+5 H -0.4987 -0.5272 0.8155
+6 H -0.4301 -0.4680 -0.9403
+7 H 1.8244 -0.4817 0.9652
+8 H 1.8836 -0.6504 -0.7857
+
+
+Energy: -155.132707 Convergence criteria Is converged
+Maximum Force: 0.001746 0.002850 Yes
+RMS Force: 0.000795 0.001900 Yes
+Maximum Displacement: 0.000819 0.003150 Yes
+RMS Displacement: 0.000378 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 62/73: [485.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0479 -0.0089 -0.0297
+1 C 1.4853 -0.0405 0.0249
+2 O 2.0129 1.2791 -0.1174
+3 H 2.5830 1.4597 0.6275
+4 H -0.3862 1.0238 -0.0091
+5 H -0.4984 -0.5283 0.8143
+6 H -0.4291 -0.4675 -0.9412
+7 H 1.8226 -0.4802 0.9664
+8 H 1.8842 -0.6512 -0.7845
+
+
+Energy: -155.132884 Convergence criteria Is converged
+Maximum Force: 0.001719 0.002850 Yes
+RMS Force: 0.000729 0.001900 Yes
+Maximum Displacement: 0.000790 0.003150 Yes
+RMS Displacement: 0.000338 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 63/73: [490.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0473 -0.0087 -0.0301
+1 C 1.4854 -0.0403 0.0253
+2 O 2.0080 1.2816 -0.1130
+3 H 2.6374 1.4332 0.5899
+4 H -0.3867 1.0236 -0.0087
+5 H -0.4979 -0.5293 0.8132
+6 H -0.4279 -0.4670 -0.9421
+7 H 1.8208 -0.4790 0.9677
+8 H 1.8849 -0.6520 -0.7833
+
+
+Energy: -155.133088 Convergence criteria Is converged
+Maximum Force: 0.001676 0.002850 Yes
+RMS Force: 0.000693 0.001900 Yes
+Maximum Displacement: 0.000759 0.003150 Yes
+RMS Displacement: 0.000314 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 64/73: [495.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0465 -0.0085 -0.0306
+1 C 1.4854 -0.0401 0.0257
+2 O 2.0032 1.2839 -0.1083
+3 H 2.6880 1.4077 0.5469
+4 H -0.3868 1.0235 -0.0083
+5 H -0.4973 -0.5301 0.8120
+6 H -0.4267 -0.4663 -0.9430
+7 H 1.8191 -0.4779 0.9691
+8 H 1.8857 -0.6527 -0.7821
+
+
+Energy: -155.133305 Convergence criteria Is converged
+Maximum Force: 0.001622 0.002850 Yes
+RMS Force: 0.000684 0.001900 Yes
+Maximum Displacement: 0.000730 0.003150 Yes
+RMS Displacement: 0.000306 0.002100 Yes
+
+LBFGS converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 65/73: [500.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0458 -0.0084 -0.0314
+1 C 1.4857 -0.0401 0.0267
+2 O 1.9990 1.2859 -0.1035
+3 H 2.7348 1.3837 0.4993
+4 H -0.3866 1.0234 -0.0080
+5 H -0.4967 -0.5304 0.8110
+6 H -0.4259 -0.4660 -0.9441
+7 H 1.8182 -0.4775 0.9705
+8 H 1.8861 -0.6528 -0.7809
+
+
+Energy: -155.133520 Convergence criteria Is converged
+Maximum Force: 0.001706 0.002850 Yes
+RMS Force: 0.000716 0.001900 Yes
+Maximum Displacement: 0.003115 0.003150 Yes
+RMS Displacement: 0.001191 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 66/73: [505.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0451 -0.0082 -0.0322
+1 C 1.4858 -0.0400 0.0276
+2 O 1.9951 1.2876 -0.0983
+3 H 2.7775 1.3611 0.4469
+4 H -0.3861 1.0234 -0.0078
+5 H -0.4961 -0.5306 0.8098
+6 H -0.4251 -0.4656 -0.9451
+7 H 1.8172 -0.4772 0.9719
+8 H 1.8866 -0.6530 -0.7798
+
+
+Energy: -155.133729 Convergence criteria Is converged
+Maximum Force: 0.001785 0.002850 Yes
+RMS Force: 0.000775 0.001900 Yes
+Maximum Displacement: 0.003060 0.003150 Yes
+RMS Displacement: 0.001223 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 67/73: [510.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0444 -0.0080 -0.0329
+1 C 1.4858 -0.0401 0.0286
+2 O 1.9916 1.2891 -0.0929
+3 H 2.8157 1.3402 0.3903
+4 H -0.3855 1.0234 -0.0076
+5 H -0.4955 -0.5309 0.8087
+6 H -0.4241 -0.4652 -0.9462
+7 H 1.8161 -0.4771 0.9733
+8 H 1.8871 -0.6531 -0.7788
+
+
+Energy: -155.133925 Convergence criteria Is converged
+Maximum Force: 0.001819 0.002850 Yes
+RMS Force: 0.000808 0.001900 Yes
+Maximum Displacement: 0.002905 0.003150 Yes
+RMS Displacement: 0.001214 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 68/73: [515.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0436 -0.0078 -0.0336
+1 C 1.4859 -0.0402 0.0298
+2 O 1.9886 1.2903 -0.0873
+3 H 2.8491 1.3212 0.3299
+4 H -0.3848 1.0235 -0.0074
+5 H -0.4950 -0.5311 0.8075
+6 H -0.4230 -0.4646 -0.9472
+7 H 1.8150 -0.4772 0.9748
+8 H 1.8875 -0.6532 -0.7778
+
+
+Energy: -155.134101 Convergence criteria Is converged
+Maximum Force: 0.001821 0.002850 Yes
+RMS Force: 0.000825 0.001900 Yes
+Maximum Displacement: 0.002853 0.003150 Yes
+RMS Displacement: 0.001193 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 69/73: [520.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0430 -0.0077 -0.0343
+1 C 1.4860 -0.0403 0.0311
+2 O 1.9862 1.2912 -0.0818
+3 H 2.8776 1.3044 0.2661
+4 H -0.3840 1.0237 -0.0072
+5 H -0.4944 -0.5313 0.8064
+6 H -0.4220 -0.4641 -0.9483
+7 H 1.8139 -0.4775 0.9763
+8 H 1.8878 -0.6532 -0.7768
+
+
+Energy: -155.134251 Convergence criteria Is converged
+Maximum Force: 0.001808 0.002850 Yes
+RMS Force: 0.000837 0.001900 Yes
+Maximum Displacement: 0.002843 0.003150 Yes
+RMS Displacement: 0.001174 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 70/73: [525.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0423 -0.0075 -0.0351
+1 C 1.4860 -0.0405 0.0326
+2 O 1.9843 1.2918 -0.0762
+3 H 2.9009 1.2897 0.1995
+4 H -0.3831 1.0238 -0.0071
+5 H -0.4939 -0.5316 0.8052
+6 H -0.4209 -0.4635 -0.9494
+7 H 1.8128 -0.4781 0.9780
+8 H 1.8880 -0.6531 -0.7758
+
+
+Energy: -155.134372 Convergence criteria Is converged
+Maximum Force: 0.001826 0.002850 Yes
+RMS Force: 0.000850 0.001900 Yes
+Maximum Displacement: 0.002835 0.003150 Yes
+RMS Displacement: 0.001160 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 71/73: [530.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0418 -0.0073 -0.0359
+1 C 1.4861 -0.0406 0.0343
+2 O 1.9831 1.2922 -0.0707
+3 H 2.9188 1.2773 0.1306
+4 H -0.3823 1.0240 -0.0070
+5 H -0.4934 -0.5318 0.8040
+6 H -0.4199 -0.4629 -0.9506
+7 H 1.8117 -0.4789 0.9796
+8 H 1.8881 -0.6529 -0.7747
+
+
+Energy: -155.134460 Convergence criteria Is converged
+Maximum Force: 0.001828 0.002850 Yes
+RMS Force: 0.000867 0.001900 Yes
+Maximum Displacement: 0.002837 0.003150 Yes
+RMS Displacement: 0.001155 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 72/73: [535.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0413 -0.0071 -0.0366
+1 C 1.4862 -0.0409 0.0360
+2 O 1.9825 1.2924 -0.0653
+3 H 2.9312 1.2672 0.0600
+4 H -0.3815 1.0242 -0.0069
+5 H -0.4930 -0.5321 0.8027
+6 H -0.4188 -0.4622 -0.9519
+7 H 1.8107 -0.4799 0.9813
+8 H 1.8881 -0.6527 -0.7735
+
+
+Energy: -155.134515 Convergence criteria Is converged
+Maximum Force: 0.001816 0.002850 Yes
+RMS Force: 0.000880 0.001900 Yes
+Maximum Displacement: 0.002840 0.003150 Yes
+RMS Displacement: 0.001150 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 73/73: [540.00]
+
+======================================================================
+LBFGS Parameters
+======================================================================
+memory: 5
+curvature: 70.0
+max_step: 0.2
+max_iter: 256
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.0409 -0.0069 -0.0374
+1 C 1.4863 -0.0411 0.0379
+2 O 1.9825 1.2924 -0.0600
+3 H 2.9379 1.2593 -0.0118
+4 H -0.3807 1.0245 -0.0069
+5 H -0.4927 -0.5324 0.8015
+6 H -0.4178 -0.4616 -0.9531
+7 H 1.8098 -0.4809 0.9830
+8 H 1.8880 -0.6523 -0.7723
+
+
+Energy: -155.134536 Convergence criteria Is converged
+Maximum Force: 0.001789 0.002850 Yes
+RMS Force: 0.000881 0.001900 Yes
+Maximum Displacement: 0.002837 0.003150 Yes
+RMS Displacement: 0.001143 0.002100 Yes
+
+LBFGS converged at iteration 3.
+
+======================================================================
+Scan completed! Total points: 73Results saved to: /home/axie/MAPLE/MAPLE-fork/example/scan/lbfgs/ethanol_torsion_scan_final.xyz
+Energy range: -155.134536 to -155.132413 Hartree
+
+
+
+Program started: 2026-05-15 21:46:38
+
+======================================================================
+ TIMING SUMMARY
+======================================================================
+Input Reading....................................... 0.070 s ( 0.8 %)
+ Settings Parsing.................................... 0.069 s ( 98.3 %)
+ Coordinate Section Parsing.......................... 0.000 s ( 0.5 %)
+ Post-Processing Expansion........................... 0.000 s ( 0.1 %)
+MLP Initialization.................................. 0.201 s ( 2.4 %)
+Job Dispatching..................................... 8.049 s ( 96.7 %)
+ Scan................................................ 8.043 s ( 99.9 %)
+ Optimization (×73).................................. 8.017 s ( 99.7 %)
+======================================================================
+Total wall time: 8.321 s
+Total CPU time: 6.702 s
+======================================================================
+
+Program ended: 2026-05-15 21:46:46
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 8 seconds 320 msec
diff --git a/example/scan/lbfgs/ethanol_torsion_scan_final.xyz b/example/scan/lbfgs/ethanol_torsion_scan_final.xyz
new file mode 100644
index 0000000..af153d2
--- /dev/null
+++ b/example/scan/lbfgs/ethanol_torsion_scan_final.xyz
@@ -0,0 +1,803 @@
+9
+Scanning combination 1/73: [180.0000] Energy = -155.1342600979
+C -0.0436346278 -0.0042019639 0.0000000229
+C 1.4831492436 -0.0410229210 -0.0000000015
+O 1.9846741209 1.2933693741 0.0000000358
+H 2.9406757812 1.2472814666 0.0000000198
+H -0.3921267333 1.0250775239 -0.0000000169
+H -0.4482019204 -0.5031626449 0.8780599659
+H -0.4482019642 -0.5031626432 -0.8780600303
+H 1.8368331147 -0.5720890900 0.8861887783
+H 1.8368330164 -0.5720890899 -0.8861887270
+9
+Scanning combination 2/73: [185.0000] Energy = -155.1342586057
+C -0.0438761226 -0.0045649167 -0.0010150571
+C 1.4833297898 -0.0416890182 0.0013953630
+O 1.9856483187 1.2922848247 0.0058889699
+H 2.9385631103 1.2488582139 -0.0720190945
+H -0.3910149216 1.0250706291 -0.0003358400
+H -0.4492330095 -0.5019438530 0.8770225593
+H -0.4498864486 -0.5030721447 -0.8797153001
+H 1.8385171234 -0.5731558190 0.8864366023
+H 1.8379517893 -0.5717877488 -0.8837237620
+9
+Scanning combination 3/73: [190.0000] Energy = -155.1342172862
+C -0.0440067233 -0.0048604580 -0.0022522976
+C 1.4835539289 -0.0422122116 0.0031824646
+O 1.9870181106 1.2914969663 0.0113159385
+H 2.9305777260 1.2524246028 -0.1434431812
+H -0.3899996988 1.0251534135 -0.0007951891
+H -0.4502733272 -0.5009858745 0.8761016321
+H -0.4511739413 -0.5028053393 -0.8809704026
+H 1.8399409792 -0.5743600667 0.8869758870
+H 1.8390603796 -0.5716327913 -0.8819311892
+9
+Scanning combination 4/73: [195.0000] Energy = -155.1341398322
+C -0.0441067241 -0.0050749817 -0.0033361453
+C 1.4838794489 -0.0426995330 0.0049048288
+O 1.9887495153 1.2906629167 0.0165965957
+H 2.9169106427 1.2580039502 -0.2139776394
+H -0.3890611247 1.0252902018 -0.0013573434
+H -0.4513160261 -0.5001453185 0.8751383686
+H -0.4522180240 -0.5025060216 -0.8821360740
+H 1.8412156958 -0.5755609942 0.8876626697
+H 1.8401196767 -0.5713831410 -0.8802433907
+9
+Scanning combination 5/73: [200.0000] Energy = -155.1340292994
+C -0.0442161710 -0.0052382317 -0.0043209220
+C 1.4841857967 -0.0431212828 0.0065729084
+O 1.9910024789 1.2897153400 0.0216796959
+H 2.8976477991 1.2656053558 -0.2830250893
+H -0.3882164675 1.0254585994 -0.0019786070
+H -0.4523799482 -0.4994135054 0.8741749818
+H -0.4530457528 -0.5021993646 -0.8832300828
+H 1.8423741528 -0.5766749809 0.8883927480
+H 1.8411623365 -0.5710578954 -0.8786287186
+9
+Scanning combination 6/73: [205.0000] Energy = -155.1338893291
+C -0.0443835338 -0.0053804226 -0.0051995386
+C 1.4844764613 -0.0434706203 0.0081381492
+O 1.9937780285 1.2886288831 0.0265766203
+H 2.8730213947 1.2752308829 -0.3500605676
+H -0.3874798019 1.0256506425 -0.0026343152
+H -0.4535008466 -0.4987714628 0.8732222097
+H -0.4537006159 -0.5018974502 -0.8842780489
+H 1.8434367112 -0.5776735670 0.8891259895
+H 1.8422122414 -0.5706885985 -0.8770489562
+9
+Scanning combination 7/73: [210.0000] Energy = -155.1337245094
+C -0.0446238338 -0.0055061592 -0.0059891697
+C 1.4847400170 -0.0437404426 0.0095845796
+O 1.9971182670 1.2873945440 0.0312587136
+H 2.8432839523 1.2868819592 -0.4145539718
+H -0.3868803925 1.0258462661 -0.0032981911
+H -0.4546993135 -0.4982171964 0.8722998973
+H -0.4542142979 -0.5016121864 -0.8852857292
+H 1.8443912659 -0.5785341554 0.8898466579
+H 1.8432759815 -0.5703235359 -0.8755134859
+9
+Scanning combination 8/73: [215.0000] Energy = -155.1335404518
+C -0.0449446872 -0.0056311277 -0.0066832416
+C 1.4849794640 -0.0439251776 0.0108799150
+O 2.0010509930 1.2859947277 0.0357075435
+H 2.8087349141 1.3005522422 -0.4760147951
+H -0.3864521074 1.0260344022 -0.0039477254
+H -0.4559867274 -0.4977445201 0.8714094849
+H -0.4546154295 -0.5013533312 -0.8862580105
+H 1.8452148116 -0.5792371982 0.8905519194
+H 1.8443529736 -0.5700076350 -0.8740208303
+9
+Scanning combination 9/73: [220.0000] Energy = -155.1333437357
+C -0.0453569400 -0.0057457593 -0.0072889918
+C 1.4852106421 -0.0440278238 0.0119948819
+O 2.0056133892 1.2844197100 0.0398824686
+H 2.7696850792 1.3162133546 -0.5339592899
+H -0.3862258808 1.0261894303 -0.0045638428
+H -0.4573694509 -0.4973571302 0.8705584668
+H -0.4549271620 -0.5011231080 -0.8871874864
+H 1.8458807843 -0.5797588273 0.8912450021
+H 1.8454421963 -0.5697866934 -0.8725749885
+9
+Scanning combination 10/73: [225.0000] Energy = -155.1331418604
+C -0.0458449465 -0.0058588100 -0.0077937192
+C 1.4854265166 -0.0440417533 0.0129023933
+O 2.0108091364 1.2826535690 0.0437640951
+H 2.7264921081 1.3338056627 -0.5879482982
+H -0.3862359787 1.0263057307 -0.0051302477
+H -0.4588408962 -0.4970535316 0.8697388717
+H -0.4551707677 -0.5009255494 -0.8880726581
+H 1.8463691097 -0.5800662985 0.8919274540
+H 1.8465467246 -0.5697049973 -0.8711797429
+9
+Scanning combination 11/73: [230.0000] Energy = -155.1329486231
+C -0.0464170210 -0.0059992339 -0.0076894311
+C 1.4858850348 -0.0440872056 0.0132345203
+O 2.0169811116 1.2806054352 0.0473073492
+H 2.6791610183 1.3534505577 -0.6375507480
+H -0.3866461793 1.0263837477 -0.0058069006
+H -0.4614204222 -0.4970351787 0.8691761426
+H -0.4553035993 -0.5003542701 -0.8887113071
+H 1.8466932743 -0.5799190476 0.8923041807
+H 1.8485348765 -0.5701979354 -0.8699522503
+9
+Scanning combination 12/73: [235.0000] Energy = -155.1327667377
+C -0.0470472009 -0.0060895695 -0.0077776871
+C 1.4861987699 -0.0440209099 0.0134658511
+O 2.0235884351 1.2783344864 0.0505040259
+H 2.6287391730 1.3748345452 -0.6823704121
+H -0.3873487561 1.0263265787 -0.0062580944
+H -0.4637168585 -0.4970374171 0.8685195190
+H -0.4554379256 -0.4999173240 -0.8892639081
+H 1.8467986855 -0.5794706990 0.8927557023
+H 1.8502940524 -0.5708437028 -0.8687638825
+9
+Scanning combination 13/73: [240.0000] Energy = -155.1326079845
+C -0.0476657100 -0.0061008662 -0.0079348590
+C 1.4864835115 -0.0438413853 0.0135012323
+O 2.0307066778 1.2758660088 0.0532860796
+H 2.5753089971 1.3977028601 -0.7219470974
+H -0.3882767315 1.0262307159 -0.0065688942
+H -0.4657214697 -0.4971009533 0.8677950752
+H -0.4555979917 -0.4996197721 -0.8898111374
+H 1.8466786489 -0.5786703265 0.8932589704
+H 1.8518357369 -0.5716834863 -0.8675938937
+9
+Scanning combination 14/73: [245.0000] Energy = -155.1324862909
+C -0.0482293213 -0.0060120638 -0.0081214047
+C 1.4867593899 -0.0435936027 0.0133116674
+O 2.0381944566 1.2731951173 0.0556951112
+H 2.5191317703 1.4218405699 -0.7559839699
+H -0.3893100971 1.0261603514 -0.0068288039
+H -0.4674707217 -0.4972352389 0.8670189694
+H -0.4557560464 -0.4993873365 -0.8903202824
+H 1.8463761998 -0.5774935251 0.8937843709
+H 1.8532508204 -0.5727788120 -0.8664645037
+9
+Scanning combination 15/73: [250.0000] Energy = -155.1324166003
+C -0.0486701085 -0.0057880509 -0.0083510967
+C 1.4870461447 -0.0433524041 0.0129460098
+O 2.0458290702 1.2703210897 0.0577330159
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+H -0.3902877800 1.0261995901 -0.0071178003
+H -0.4689507644 -0.4974046716 0.8661913706
+H -0.4558878790 -0.4991652710 -0.8907795671
+H 1.8459581801 -0.5759894569 0.8943276169
+H 1.8545880504 -0.5741596001 -0.8653848072
+9
+Scanning combination 16/73: [255.0000] Energy = -155.1324129923
+C -0.0489157696 -0.0053942058 -0.0086432308
+C 1.4873792535 -0.0432120657 0.0124560049
+O 2.0533698602 1.2672409389 0.0593900605
+H 2.3995627949 1.4730528550 -0.8064731588
+H -0.3910660744 1.0264416099 -0.0075027791
+H -0.4701379518 -0.4975331208 0.8652947031
+H -0.4559576311 -0.4989014878 -0.8911939491
+H 1.8455092059 -0.5742550624 0.8949118255
+H 1.8558822552 -0.5758501525 -0.8643456053
+9
+Scanning combination 17/73: [260.0000] Energy = -155.1324860595
+C -0.0488967713 -0.0047916096 -0.0090099101
+C 1.4878066086 -0.0432619941 0.0118810207
+O 2.0605982834 1.2639539627 0.0606499507
+H 2.3366989551 1.4996926039 -0.8225975957
+H -0.3915679183 1.0269672314 -0.0080241904
+H -0.4710124944 -0.4975220900 0.8643057352
+H -0.4559148622 -0.4985413984 -0.8915857280
+H 1.8451144511 -0.5724071477 0.8955656347
+H 1.8571676478 -0.5778983185 -0.8633229759
+9
+Scanning combination 18/73: [265.0000] Energy = -155.1326388544
+C -0.0485549617 -0.0039430071 -0.0094628423
+C 1.4883828745 -0.0435773063 0.0112524325
+O 2.0673386847 1.2604716065 0.0614556572
+H 2.2722034581 1.5267370910 -0.8325059008
+H -0.3917910069 1.0278197857 -0.0086836011
+H -0.4715715829 -0.4972666845 0.8632013738
+H -0.4557001856 -0.4980278123 -0.8919817448
+H 1.8448448468 -0.5705612118 0.8963100279
+H 1.8584746556 -0.5803686188 -0.8622799906
+9
+Scanning combination 19/73: [270.0000] Energy = -155.1328644440
+C -0.0478710947 -0.0028464689 -0.0100152833
+C 1.4891350469 -0.0441813645 0.0106020935
+O 2.0734695328 1.2568262648 0.0617461374
+H 2.2065084997 1.5539919012 -0.8361849091
+H -0.3917686442 1.0289835762 -0.0094457945
+H -0.4718325595 -0.4966758378 0.8619777148
+H -0.4552652304 -0.4973055679 -0.8924187558
+H 1.8447485800 -0.5688177353 0.8971486131
+H 1.8598245093 -0.5833326022 -0.8611711830
+9
+Scanning combination 20/73: [275.0000] Energy = -155.1331438709
+C -0.0468924472 -0.0015694957 -0.0106848491
+C 1.4900453482 -0.0450322332 0.0099949921
+O 2.0789630247 1.2531109288 0.0614124131
+H 2.1402229850 1.5812903802 -0.8336905696
+H -0.3915284079 1.0303564319 -0.0102446446
+H -0.4718598167 -0.4957133759 0.8606732195
+H -0.4546152292 -0.4963496287 -0.8929468343
+H 1.8448363768 -0.5672544035 0.8980635589
+H 1.8612009016 -0.5868013952 -0.8599460317
+9
+Scanning combination 21/73: [280.0000] Energy = -155.1334468081
+C -0.0457480579 -0.0002738003 -0.0114790232
+C 1.4910353893 -0.0460052412 0.0095183946
+O 2.0839316893 1.2494614863 0.0603479889
+H 2.0741669301 1.6084921082 -0.8251939313
+H -0.3910960933 1.0317546690 -0.0109879412
+H -0.4717761533 -0.4944276960 0.8593596403
+H -0.4538267700 -0.4951902790 -0.8936170713
+H 1.8450741085 -0.5658965729 0.8990181261
+H 1.8625451302 -0.5906710290 -0.8585587541
+9
+Scanning combination 22/73: [285.0000] Energy = -155.1337359886
+C -0.0446002988 0.0008679766 -0.0123894513
+C 1.4920084987 -0.0469593988 0.0092550692
+O 2.0886072341 1.2460201398 0.0584401510
+H 2.0092893994 1.6354222663 -0.8109294189
+H -0.3905714826 1.0329844688 -0.0115813297
+H -0.4717238409 -0.4929678328 0.8581161928
+H -0.4530224106 -0.4939183028 -0.8944621152
+H 1.8453927793 -0.5647016113 0.8999891736
+H 1.8637722361 -0.5946948604 -0.8569918656
+9
+Scanning combination 23/73: [290.0000] Energy = -155.1339749314
+C -0.0435565025 0.0017670457 -0.0133720972
+C 1.4929049315 -0.0477839138 0.0092253321
+O 2.0932258834 1.2428562422 0.0556563852
+H 1.9464133272 1.6618498242 -0.7911732818
+H -0.3901473921 1.0339356514 -0.0119641027
+H -0.4717888917 -0.4915019548 0.8569668443
+H -0.4522791996 -0.4926242828 -0.8954760375
+H 1.8457202075 -0.5635924210 0.9009899224
+H 1.8648206583 -0.5986251050 -0.8552697707
+9
+Scanning combination 24/73: [295.0000] Energy = -155.1341369599
+C -0.0426496692 0.0024525452 -0.0143659069
+C 1.4937315378 -0.0484689201 0.0093829415
+O 2.0978857658 1.2399855761 0.0520104471
+H 1.8860665586 1.6875046834 -0.7661638030
+H -0.3899758014 1.0346135382 -0.0121439358
+H -0.4719760031 -0.4901443581 0.8558903847
+H -0.4515857661 -0.4913418134 -0.8966236812
+H 1.8460099473 -0.5625132774 0.9020620037
+H 1.8656750852 -0.6023154993 -0.8534315589
+9
+Scanning combination 25/73: [300.0000] Energy = -155.1342103878
+C -0.0418499419 0.0029916447 -0.0153059904
+C 1.4945257071 -0.0490501698 0.0096573350
+O 2.1025304617 1.2374073049 0.0475702206
+H 1.8284952767 1.7121317244 -0.7361295768
+H -0.3900240431 1.0351056699 -0.0121971199
+H -0.4722552921 -0.4889398925 0.8548565591
+H -0.4508855372 -0.4900482242 -0.8978643076
+H 1.8462394618 -0.5614626575 0.9032484675
+H 1.8663553170 -0.6057447681 -0.8515167521
+9
+Scanning combination 26/73: [305.0000] Energy = -155.1341989348
+C -0.0411095130 0.0034508927 -0.0161499893
+C 1.4953361343 -0.0495945773 0.0100164881
+O 2.1069974403 1.2351451810 0.0424037156
+H 1.7738316413 1.7354962157 -0.7013052120
+H -0.3901134718 1.0355076566 -0.0122255107
+H -0.4726022698 -0.4878836685 0.8538474740
+H -0.4501294860 -0.4886983420 -0.8991563151
+H 1.8464018365 -0.5604827559 0.9045761856
+H 1.8668945188 -0.6089293660 -0.8495660920
+9
+Scanning combination 27/73: [310.0000] Energy = -155.1341159122
+C -0.0403748848 0.0038732147 -0.0168830308
+C 1.4961885756 -0.0501550847 0.0104400982
+O 2.1111107708 1.2331996788 0.0365931757
+H 1.7221888839 1.7574134367 -0.6619687168
+H -0.3900492171 1.0359030666 -0.0123107564
+H -0.4729988866 -0.4869440756 0.8528608874
+H -0.4492846595 -0.4872451918 -0.9004681685
+H 1.8465083670 -0.5596214628 0.9060619656
+H 1.8673326471 -0.6119066143 -0.8476097174
+9
+Scanning combination 28/73: [315.0000] Energy = -155.1339784057
+C -0.0396065495 0.0042921482 -0.0175072462
+C 1.4971014042 -0.0507792728 0.0109234319
+O 2.1147190880 1.2315665330 0.0301945589
+H 1.6737602823 1.7777560744 -0.6184210141
+H -0.3897308422 1.0363361215 -0.0124868732
+H -0.4734310592 -0.4860840906 0.8518936939
+H -0.4483442166 -0.4856583151 -0.9017777447
+H 1.8465792409 -0.5589066589 0.9077079910
+H 1.8677108511 -0.6147239696 -0.8456646195
+9
+Scanning combination 29/73: [320.0000] Energy = -155.1338022594
+C -0.0387844295 0.0047238246 -0.0180360905
+C 1.4980651687 -0.0514863204 0.0114591671
+O 2.1177278344 1.2302118415 0.0232552779
+H 1.6288414716 1.7964783264 -0.5709986597
+H -0.3891975560 1.0368211369 -0.0127387756
+H -0.4738806326 -0.4852842651 0.8509461005
+H -0.4473127687 -0.4839272511 -0.9030718186
+H 1.8466370482 -0.5583325747 0.9095018955
+H 1.8680761538 -0.6174489152 -0.8437337599
+9
+Scanning combination 30/73: [325.0000] Energy = -155.1336000371
+C -0.0379246124 0.0051761261 -0.0184897604
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+O 2.1201139823 1.2290914712 0.0158223784
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+9
+Scanning combination 31/73: [330.0000] Energy = -155.1333823261
+C -0.0370683742 0.0056378226 -0.0188810500
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+O 2.1219170296 1.2281677777 0.0079468500
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+9
+Scanning combination 32/73: [335.0000] Energy = -155.1331605030
+C -0.0362671855 0.0060873447 -0.0192063041
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+O 2.1232084659 1.2274202191 -0.0003141361
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+9
+Scanning combination 33/73: [340.0000] Energy = -155.1329480765
+C -0.0355649590 0.0065001676 -0.0194565425
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+9
+Scanning combination 34/73: [345.0000] Energy = -155.1327599112
+C -0.0349939673 0.0068513535 -0.0196283362
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+9
+Scanning combination 35/73: [350.0000] Energy = -155.1326105626
+C -0.0345664017 0.0071189003 -0.0197279475
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+O 2.1245406367 1.2261373960 -0.0266974949
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+9
+Scanning combination 36/73: [355.0000] Energy = -155.1325124262
+C -0.0342853446 0.0072889002 -0.0197711823
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+O 2.1242040041 1.2260035433 -0.0357485868
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+9
+Scanning combination 37/73: [360.0000] Energy = -155.1324742501
+C -0.0341473810 0.0073532799 -0.0197798510
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+O 2.1234656856 1.2260054917 -0.0447899852
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+9
+Scanning combination 38/73: [365.0000] Energy = -155.1325001529
+C -0.0341368913 0.0073170691 -0.0197717048
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+O 2.1223013916 1.2261340429 -0.0537567929
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+9
+Scanning combination 39/73: [370.0000] Energy = -155.1325893927
+C -0.0342387673 0.0071789710 -0.0197668233
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+O 2.1206756650 1.2263978659 -0.0625937978
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+H -0.3896624908 1.0386271348 -0.0158688107
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+H -0.4374248792 -0.4685336191 -0.9132350733
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+9
+Scanning combination 40/73: [375.0000] Energy = -155.1327362961
+C -0.0344380706 0.0069379246 -0.0197807109
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+O 2.1185519561 1.2268011195 -0.0712539171
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+H -0.3893456104 1.0385224087 -0.0164033215
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+9
+Scanning combination 41/73: [380.0000] Energy = -155.1329304877
+C -0.0347230581 0.0065918123 -0.0198324165
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+O 2.1159010373 1.2273597094 -0.0796864428
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+H -0.3886607723 1.0384322174 -0.0169265567
+H -0.4793421731 -0.4883226315 0.8415285525
+H -0.4363792417 -0.4671090537 -0.9149298447
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+H 1.8757743582 -0.6418636554 -0.8190538413
+9
+Scanning combination 42/73: [385.0000] Energy = -155.1331577650
+C -0.0350832441 0.0061416369 -0.0199391646
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+O 2.1127076034 1.2280922385 -0.0878340573
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+H -0.3876226144 1.0383444797 -0.0173988407
+H -0.4800775598 -0.4893315245 0.8409271935
+H -0.4360011319 -0.4665516184 -0.9158134037
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+H 1.8766417405 -0.6422186697 -0.8170224755
+9
+Scanning combination 43/73: [390.0000] Energy = -155.1334008529
+C -0.0355153929 0.0055916311 -0.0201171013
+C 1.5002719991 -0.0531210406 0.0173382911
+O 2.1089793794 1.2290130448 -0.0956305251
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+H -0.3862930720 1.0382456071 -0.0177876120
+H -0.4808974650 -0.4904007168 0.8402885561
+H -0.4357135028 -0.4660900884 -0.9167325729
+H 1.8428195014 -0.5389352985 0.9346584232
+H 1.8775143756 -0.6424122968 -0.8150038298
+9
+Scanning combination 44/73: [395.0000] Energy = -155.1336412055
+C -0.0360109738 0.0049609368 -0.0203750276
+C 1.4994231386 -0.0525466595 0.0178646572
+O 2.1047438459 1.2301381200 -0.1030013909
+H 1.5426593557 1.8601242156 0.3446917999
+H -0.3847820010 1.0381193325 -0.0180723302
+H -0.4818006277 -0.4915520701 0.8395798914
+H -0.4355031420 -0.4657354423 -0.9176865175
+H 1.8426170825 -0.5361400806 0.9363704782
+H 1.8783688595 -0.6424878597 -0.8129986055
+9
+Scanning combination 45/73: [400.0000] Energy = -155.1338605667
+C -0.0365659938 0.0042725272 -0.0207097743
+C 1.4985125064 -0.0519475623 0.0184867423
+O 2.1000490286 1.2314754286 -0.1098653134
+H 1.5772183667 1.8479790430 0.4004199502
+H -0.3832431436 1.0379484507 -0.0182513988
+H -0.4827787665 -0.4928025886 0.8387737999
+H -0.4353408139 -0.4655045547 -0.9186706589
+H 1.8424966175 -0.5333431669 0.9381008008
+H 1.8791822709 -0.6424710424 -0.8110151378
+9
+Scanning combination 46/73: [405.0000] Energy = -155.1340431598
+C -0.0371754747 0.0035575296 -0.0211038381
+C 1.4975615445 -0.0513461114 0.0191892890
+O 2.0949623886 1.2330240505 -0.1161410541
+H 1.6164655627 1.8342102949 0.4530365432
+H -0.3818503338 1.0377126344 -0.0183433283
+H -0.4838250892 -0.4941649393 0.8378553666
+H -0.4351907798 -0.4654183975 -0.9196807513
+H 1.8424294208 -0.5305861664 0.9398467055
+H 1.8799385553 -0.6423854451 -0.8090732414
+9
+Scanning combination 47/73: [410.0000] Energy = -155.1341773781
+C -0.0378418690 0.0028386524 -0.0215348466
+C 1.4965850735 -0.0507660945 0.0199415881
+O 2.0895620387 1.2347926459 -0.1217426952
+H 1.6602659348 1.8189168145 0.5021609781
+H -0.3807574519 1.0373905425 -0.0183761214
+H -0.4849278985 -0.4956359554 0.8368194494
+H -0.4350166530 -0.4654936036 -0.9207117015
+H 1.8423733114 -0.5278743239 0.9416018572
+H 1.8806286026 -0.6422523165 -0.8071989024
+9
+Scanning combination 48/73: [415.0000] Energy = -155.1342550914
+C -0.0385704102 0.0021296459 -0.0219876726
+C 1.4955907820 -0.0502219236 0.0206976790
+O 2.0839247190 1.2367951891 -0.1265962545
+H 1.7083875707 1.8021471759 0.5474346768
+H -0.3800315319 1.0369720002 -0.0183690906
+H -0.4860763662 -0.4972046253 0.8356780872
+H -0.4347912057 -0.4657375171 -0.9217650181
+H 1.8422808731 -0.5251737084 0.9433615102
+H 1.8812489539 -0.6421067826 -0.8054192537
+9
+Scanning combination 49/73: [420.0000] Energy = -155.1342695364
+C -0.0393611070 0.0014326398 -0.0224637636
+C 1.4945894173 -0.0497200883 0.0214288984
+O 2.0781151116 1.2390534192 -0.1306548210
+H 1.7604503481 1.7839036089 0.5885040645
+H -0.3796114724 1.0364688681 -0.0183121886
+H -0.4872494748 -0.4988445658 0.8344478548
+H -0.4345008252 -0.4661424596 -0.9228444199
+H 1.8421039775 -0.5224380476 0.9451155057
+H 1.8817936226 -0.6419965604 -0.8037548660
+9
+Scanning combination 50/73: [425.0000] Energy = -155.1342129136
+C -0.0401987031 0.0007348893 -0.0229867514
+C 1.4935991819 -0.0492674209 0.0221258833
+O 2.0721675694 1.2415925001 -0.1339025215
+H 1.8159334275 1.7641742703 0.6250221848
+H -0.3793191299 1.0359212615 -0.0181647515
+H -0.4884178198 -0.5005177534 0.8331494765
+H -0.4341491736 -0.4666812103 -0.9239565013
+H 1.8418109409 -0.5196305989 0.9468593075
+H 1.8822518576 -0.6419805696 -0.8022182773
+9
+Scanning combination 51/73: [430.0000] Energy = -155.1340782238
+C -0.0410601735 0.0000073431 -0.0235708098
+C 1.4926316594 -0.0488693788 0.0227700415
+O 2.0660881400 1.2444170246 -0.1363468030
+H 1.8742840754 1.7429858483 0.6566694184
+H -0.3789564199 1.0353731723 -0.0178855532
+H -0.4895545298 -0.5021944537 0.8318049062
+H -0.4337484374 -0.4673061560 -0.9251144109
+H 1.8413874712 -0.5167246207 0.9485908148
+H 1.8826203313 -0.6421106447 -0.8007996276
+9
+Scanning combination 52/73: [435.0000] Energy = -155.1338661709
+C -0.0419407094 -0.0007897525 -0.0242010544
+C 1.4916813802 -0.0485164621 0.0233184551
+O 2.0599039437 1.2475067244 -0.1379819214
+H 1.9350596251 1.7204497681 0.6831642806
+H -0.3784296852 1.0348287288 -0.0174680347
+H -0.4906591382 -0.5038783374 0.8304354836
+H -0.4333191128 -0.4679674658 -0.9263386043
+H 1.8408265428 -0.5136909650 0.9503072375
+H 1.8829086825 -0.6424169999 -0.7994756356
+9
+Scanning combination 53/73: [440.0000] Energy = -155.1335920886
+C -0.0428612428 -0.0017045785 -0.0248479135
+C 1.4907265808 -0.0481639751 0.0237244809
+O 2.0537129221 1.2508152442 -0.1387662704
+H 1.9979594735 1.6967688612 0.7042579786
+H -0.3777881269 1.0342306455 -0.0169497065
+H -0.4917653712 -0.5056099335 0.8290636185
+H -0.4328914322 -0.4686257251 -0.9276470170
+H 1.8401098578 -0.5104972225 0.9519879649
+H 1.8831290927 -0.6429009647 -0.7982191371
+9
+Scanning combination 54/73: [445.0000] Energy = -155.1332859603
+C -0.0438560105 -0.0027752043 -0.0254795326
+C 1.4897453929 -0.0477339366 0.0239575577
+O 2.0476806624 1.2542795938 -0.1386571118
+H 2.0627384001 1.6722020587 0.7197383535
+H -0.3771492713 1.0334784714 -0.0163896323
+H -0.4929312650 -0.5074534512 0.8277076931
+H -0.4325112066 -0.4692610267 -0.9290506622
+H 1.8391963551 -0.5071254951 0.9535976908
+H 1.8832865450 -0.6435329208 -0.7969985460
+9
+Scanning combination 55/73: [450.0000] Energy = -155.1330479278
+C -0.0479586934 -0.0064459100 -0.0252431389
+C 1.4862681511 -0.0435622715 0.0214060911
+O 2.0493210750 1.2583789267 -0.1381136534
+H 2.1406899091 1.6470995548 0.7295331029
+H -0.3786555008 1.0297678686 -0.0112014801
+H -0.4987062786 -0.5201200419 0.8240208501
+H -0.4324348030 -0.4691162714 -0.9318102756
+H 1.8310878779 -0.4900450366 0.9555811445
+H 1.8834307148 -0.6469143953 -0.7951525958
+9
+Scanning combination 56/73: [455.0000] Energy = -155.1328014815
+C -0.0479559266 -0.0066909873 -0.0265095813
+C 1.4866701656 -0.0434174846 0.0228986906
+O 2.0433695429 1.2613548872 -0.1376867062
+H 2.2046826076 1.6205392237 0.7323819308
+H -0.3797369227 1.0290560894 -0.0104970184
+H -0.4979145949 -0.5204686240 0.8219409995
+H -0.4327156382 -0.4691405556 -0.9335162310
+H 1.8311919638 -0.4899243640 0.9582192185
+H 1.8828997517 -0.6464778519 -0.7930477120
+9
+Scanning combination 57/73: [460.0000] Energy = -155.1326135341
+C -0.0482211459 -0.0072431472 -0.0274620248
+C 1.4862749190 -0.0430386353 0.0237358484
+O 2.0376610088 1.2644690685 -0.1356948759
+H 2.2701365260 1.5940616866 0.7294978416
+H -0.3805671723 1.0280980541 -0.0100316379
+H -0.4978118794 -0.5214214837 0.8203513812
+H -0.4325965574 -0.4690904481 -0.9351615965
+H 1.8306753860 -0.4888218206 0.9601307031
+H 1.8827714055 -0.6468780352 -0.7913488444
+9
+Scanning combination 58/73: [465.0000] Energy = -155.1325122680
+C -0.0485715210 -0.0079046952 -0.0280810150
+C 1.4857803814 -0.0425355398 0.0240881539
+O 2.0323181153 1.2675929126 -0.1327769016
+H 2.3359993182 1.5675202324 0.7208350438
+H -0.3815015048 1.0269873212 -0.0097438725
+H -0.4980977122 -0.5227951026 0.8189960976
+H -0.4322574941 -0.4689714532 -0.9367291377
+H 1.8295478125 -0.4871259447 0.9615892754
+H 1.8827955344 -0.6476458450 -0.7897777829
+9
+Scanning combination 59/73: [470.0000] Energy = -155.1325022012
+C -0.0487725617 -0.0084768796 -0.0285312709
+C 1.4854113471 -0.0419535602 0.0242674957
+O 2.0273237977 1.2706527817 -0.1293320773
+H 2.4010978331 1.5407542445 0.7062988466
+H -0.3826858840 1.0258926987 -0.0095772641
+H -0.4984716892 -0.5243533170 0.8177714170
+H -0.4317347913 -0.4687597823 -0.9381091004
+H 1.8279855395 -0.4852183605 0.9628215301
+H 1.8829390049 -0.6485590387 -0.7883310042
+9
+Scanning combination 60/73: [475.0000] Energy = -155.1325731042
+C -0.0487239101 -0.0088367399 -0.0289224892
+C 1.4852346926 -0.0413877519 0.0244389373
+O 2.0225032012 1.2736073861 -0.1255910349
+H 2.4644221874 1.5137303617 0.6858640385
+H -0.3840260517 1.0249623590 -0.0094551371
+H -0.4986901618 -0.5258656653 0.8166023685
+H -0.4310240870 -0.4684495886 -0.9392803931
+H 1.8262119610 -0.4833702093 0.9639990719
+H 1.8832128563 -0.6494862680 -0.7869861012
+9
+Scanning combination 61/73: [480.0000] Energy = -155.1327068790
+C -0.0484253505 -0.0089678794 -0.0293095907
+C 1.4852118745 -0.0409075776 0.0246572776
+O 2.0176987812 1.2764305545 -0.1216249978
+H 2.5252319091 1.4866041656 0.6595711660
+H -0.3852809755 1.0242680250 -0.0093023690
+H -0.4986535422 -0.5272047921 0.8154581703
+H -0.4301313218 -0.4680441900 -0.9402944434
+H 1.8243878667 -0.4816988299 0.9651994274
+H 1.8836333206 -0.6503769926 -0.7857125586
+9
+Scanning combination 62/73: [485.0000] Energy = -155.1328841175
+C -0.0479217248 -0.0089178363 -0.0297105999
+C 1.4852742840 -0.0405400914 0.0249307877
+O 2.0128527545 1.2791023405 -0.1174321485
+H 2.5830109377 1.4596606400 0.6275252914
+H -0.3862251759 1.0238114977 -0.0090670817
+H -0.4983695571 -0.5283419345 0.8143237072
+H -0.4290848987 -0.4675465153 -0.9412216710
+H 1.8225891165 -0.4802295716 0.9664455923
+H 1.8842018238 -0.6512145674 -0.7844800121
+9
+Scanning combination 63/73: [490.0000] Energy = -155.1330877076
+C -0.0472663289 -0.0087456858 -0.0301318079
+C 1.4853642268 -0.0402901533 0.0252714869
+O 2.0079962528 1.2815891795 -0.1130028424
+H 2.6373719018 1.4332408380 0.5898961036
+H -0.3867380065 1.0235592327 -0.0087273718
+H -0.4978870776 -0.5292976690 0.8131889385
+H -0.4279176562 -0.4669550117 -0.9421224968
+H 1.8208390737 -0.4789630585 0.9677425519
+H 1.8849031756 -0.6519807152 -0.7832667521
+9
+Scanning combination 64/73: [495.0000] Energy = -155.1333047768
+C -0.0465097042 -0.0085102638 -0.0305850104
+C 1.4854496211 -0.0401486688 0.0257162766
+O 2.0032224941 1.2838517536 -0.1083482779
+H 2.6879978347 1.4077050633 0.5469243522
+H -0.3867961490 1.0234674309 -0.0082875971
+H -0.4972661500 -0.5301081660 0.8120451124
+H -0.4266674391 -0.4662693113 -0.9430426541
+H 1.8191443710 -0.4779123152 0.9690973664
+H 1.8856961317 -0.6526517161 -0.7820637861
+9
+Scanning combination 65/73: [500.0000] Energy = -155.1335197931
+C -0.0458238237 -0.0083715266 -0.0314301258
+C 1.4856560497 -0.0400679290 0.0266522129
+O 1.9989521015 1.2858572760 -0.1035272177
+H 2.7348382135 1.3836995560 0.4993047952
+H -0.3865601305 1.0233958733 -0.0080298779
+H -0.4967105669 -0.5303775579 0.8109502056
+H -0.4259410969 -0.4659957825 -0.9441080407
+H 1.8182146593 -0.4775309810 0.9705110225
+H 1.8861167851 -0.6528349400 -0.7809247036
+9
+Scanning combination 66/73: [505.0000] Energy = -155.1337291578
+C -0.0450885528 -0.0082010966 -0.0321662271
+C 1.4857535207 -0.0400443018 0.0275737337
+O 1.9950706723 1.2876079462 -0.0982919817
+H 2.7774795249 1.3611094551 0.4469236501
+H -0.3861092465 1.0233788555 -0.0077938994
+H -0.4961285533 -0.5306157726 0.8098151491
+H -0.4250707578 -0.4656256541 -0.9451384419
+H 1.8172131157 -0.4772490024 0.9719234881
+H 1.8866021125 -0.6530053379 -0.7798389887
+9
+Scanning combination 67/73: [510.0000] Energy = -155.1339253458
+C -0.0443505375 -0.0080135477 -0.0328749280
+C 1.4858308981 -0.0400778444 0.0285902624
+O 1.9915730701 1.2890758890 -0.0928761185
+H 2.8156731704 1.3402115768 0.3903045049
+H -0.3854912421 1.0234232552 -0.0075736207
+H -0.4955393392 -0.5308546883 0.8086725260
+H -0.4240893840 -0.4651648259 -0.9461563496
+H 1.8161402886 -0.4771240886 0.9733475550
+H 1.8870817000 -0.6531312567 -0.7788015604
+9
+Scanning combination 68/73: [515.0000] Energy = -155.1341012405
+C -0.0436364564 -0.0078298303 -0.0336005298
+C 1.4858995459 -0.0401610394 0.0297644865
+O 1.9885830719 1.2902666312 -0.0873468538
+H 2.8491304732 1.3212352260 0.3298757225
+H -0.3847588102 1.0235213833 -0.0073749022
+H -0.4949594178 -0.5310945209 0.8075237995
+H -0.4230485179 -0.4646435144 -0.9471958814
+H 1.8150340953 -0.4772127436 0.9748152026
+H 1.8874907984 -0.6531900431 -0.7777991964
+9
+Scanning combination 69/73: [520.0000] Energy = -155.1342512424
+C -0.0429647359 -0.0076503862 -0.0343467146
+C 1.4859712994 -0.0402858676 0.0311091414
+O 1.9861571698 1.2911794003 -0.0817673501
+H 2.8776173103 1.3043558265 0.2661124870
+H -0.3839562836 1.0236579347 -0.0072062125
+H -0.4944023781 -0.5313361122 0.8063611434
+H -0.4219822698 -0.4640808822 -0.9482814156
+H 1.8139181954 -0.4775408808 0.9763469238
+H 1.8877911022 -0.6531731438 -0.7768041934
+9
+Scanning combination 70/73: [525.0000] Energy = -155.1343715370
+C -0.0423439111 -0.0074735813 -0.0351099210
+C 1.4860458476 -0.0404506544 0.0326182445
+O 1.9843362849 1.2918276984 -0.0761956777
+H 2.9009138802 1.2896892723 0.1995165568
+H -0.3831220240 1.0238246397 -0.0070740337
+H -0.4938828158 -0.5315827207 0.8051767343
+H -0.4209131958 -0.4634874105 -0.9494202231
+H 1.8128150576 -0.4781108521 0.9779509905
+H 1.8879733455 -0.6530771427 -0.7757845455
+9
+Scanning combination 71/73: [530.0000] Energy = -155.1344598504
+C -0.0417816528 -0.0072994123 -0.0358775242
+C 1.4861318444 -0.0406493013 0.0342713677
+O 1.9831294421 1.2922290247 -0.0706858272
+H 2.9188252226 1.2772928572 0.1306172979
+H -0.3822849295 1.0240198804 -0.0069807386
+H -0.4934164035 -0.5318390064 0.8039659987
+H -0.4198526148 -0.4628663169 -0.9506131984
+H 1.8117447439 -0.4788990181 0.9796183814
+H 1.8880514935 -0.6529020955 -0.7747049734
+9
+Scanning combination 72/73: [535.0000] Energy = -155.1345149849
+C -0.0412844543 -0.0071230476 -0.0366457920
+C 1.4862283243 -0.0408683807 0.0360468573
+O 1.9825214905 1.2924155167 -0.0652874299
+H 2.9312019568 1.2671706713 0.0599763361
+H -0.3814705773 1.0242369317 -0.0069264018
+H -0.4930230561 -0.5321095873 0.8027325342
+H -0.4188116386 -0.4622207879 -0.9518520544
+H 1.8107388035 -0.4798596176 0.9813253946
+H 1.8880614192 -0.6526544783 -0.7735425863
+9
+Scanning combination 73/73: [540.0000] Energy = -155.1345362050
+C -0.0408571028 -0.0069487871 -0.0374180073
+C 1.4863336547 -0.0410906025 0.0379155818
+O 1.9824984034 1.2924172426 -0.0600314913
+H 2.9379237938 1.2592865710 -0.0118303294
+H -0.3807026592 1.0244719056 -0.0069069548
+H -0.4927234879 -0.5323963803 0.8014842182
+H -0.4177985325 -0.4615541097 -0.9531237282
+H 1.8098341863 -0.4809247338 0.9830344110
+H 1.8880464335 -0.6523368267 -0.7722806937
diff --git a/example/scan/out2xyz.py b/example/scan/out2xyz.py
deleted file mode 100644
index db05113..0000000
--- a/example/scan/out2xyz.py
+++ /dev/null
@@ -1,41 +0,0 @@
-import re
-
-def process_coordinates(file_path, output_path):
- with open(file_path, 'r') as file:
- lines = file.readlines()
-
- atom_count = 0
- frame_num = 1
- coordinates = []
- recording = False
- frame_data = "" # 初始化帧数据
-
- for line in lines:
- # 检查是否遇到“Coordinates”标识符
- if "Coordinates" in line:
- if recording: # 如果正在记录，则保存上一帧
- coordinates.append(f"{atom_count}\nFrame {frame_num}: {frame_num}\n" + frame_data)
- frame_num += 1
- recording = True
- frame_data = "" # 初始化新的帧数据
- elif recording:
- match = re.match(r'\s*\d+\s+(\w+)\s+([-\d.]+)\s+([-\d.]+)\s+([-\d.]+)', line)
- if match:
- if frame_num == 1:
- atom_count += 1 # 只在第一帧计算原子数
- element = match.group(1)
- x = match.group(2)
- y = match.group(3)
- z = match.group(4)
- frame_data += f"{element} {x} {y} {z}\n"
-
- # 保存最后一帧
- if recording and frame_data:
- coordinates.append(f"{atom_count}\nFrame {frame_num}: {frame_num}\n" + frame_data)
-
- # 将结果写入输出文件
- with open(output_path, 'w') as out_file:
- out_file.writelines(coordinates)
-
-# 使用示例
-process_coordinates('endo.out', 'endo.xyz')
diff --git a/example/scan/rfo/methanol_oh_torsion.inp b/example/scan/rfo/methanol_oh_torsion.inp
new file mode 100644
index 0000000..ef46e4b
--- /dev/null
+++ b/example/scan/rfo/methanol_oh_torsion.inp
@@ -0,0 +1,12 @@
+#model=aimnet2nse
+#scan(method=rfo,mode=relaxed)
+#device=gpu0
+
+C -0.46276972 1.15067867 0.42624477
+O -0.32124714 -0.24861552 0.26422771
+H -1.51133868 1.39211728 0.61684893
+H -0.13712321 1.64920740 -0.48974849
+H 0.15713375 1.48625319 1.26124710
+H -0.61759765 -0.66356677 1.09214997
+
+S 3 1 2 6 5.0 72
diff --git a/example/scan/rfo/methanol_oh_torsion.out b/example/scan/rfo/methanol_oh_torsion.out
new file mode 100644
index 0000000..3d8b7fe
--- /dev/null
+++ b/example/scan/rfo/methanol_oh_torsion.out
@@ -0,0 +1,1605 @@
+
+**********************************************************************
+* *
+* M A P L E *
+* *
+* MAchine-learning Potential for Landscape Exploration *
+* *
+* *
+* © 2025 University of Pittsburgh. All rights reserved. *
+* Licensed under CC BY 4.0 for academic use. *
+* *
+* Principal Developer: Xujian Wang *
+* *
+**********************************************************************
+
+
+Parsing # commands...
+Global parameter: model = aimnet2nse
+Task set to 'scan'
+Global parameter: device = gpu0
+Parsed configuration:
+----------------------------------------
+Task: scan
+model : aimnet2nse
+method : rfo
+mode : relaxed
+device : gpu0
+
+ Coordinates
+**********************************************************************
+
+Group 1 (inline)
+--------------------
+1 C -0.462770 1.150679 0.426245
+2 O -0.321247 -0.248616 0.264228
+3 H -1.511339 1.392117 0.616849
+4 H -0.137123 1.649207 -0.489748
+5 H 0.157134 1.486253 1.261247
+6 H -0.617598 -0.663567 1.092150
+
+======================================================================
+ Constraints and Restraints Summary
+======================================================================
+Scan coordinates: 1
+======================================================================
+
+----------------------------------------------------------------------
+ Scanning combination 1/73: [299.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4384 1.1531 0.4333
+1 O -0.3466 -0.2540 0.2614
+2 H -1.4606 1.4703 0.6552
+3 H -0.1392 1.6099 -0.5079
+4 H 0.2288 1.5136 1.2201
+5 H -0.6263 -0.6736 1.0737
+
+
+Energy: -115.795188 Convergence criteria Is converged
+Maximum Force: 0.001209 0.002850 Yes
+RMS Force: 0.000523 0.001900 Yes
+Maximum Displacement: 0.002118 0.003150 Yes
+RMS Displacement: 0.000706 0.002100 Yes
+
+RFO optimization converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 2/73: [304.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4392 1.1530 0.4316
+1 O -0.3429 -0.2538 0.2631
+2 H -1.4565 1.4675 0.6777
+3 H -0.1505 1.6114 -0.5117
+4 H 0.2353 1.5131 1.2124
+5 H -0.6736 -0.6740 1.0556
+
+
+Energy: -115.795170 Convergence criteria Is converged
+Maximum Force: 0.000723 0.002850 Yes
+RMS Force: 0.000316 0.001900 Yes
+Maximum Displacement: 0.002092 0.003150 Yes
+RMS Displacement: 0.000711 0.002100 Yes
+
+RFO optimization converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 3/73: [309.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4397 1.1531 0.4309
+1 O -0.3391 -0.2538 0.2650
+2 H -1.4536 1.4637 0.6949
+3 H -0.1675 1.6125 -0.5168
+4 H 0.2452 1.5152 1.2016
+5 H -0.7251 -0.6734 1.0323
+
+
+Energy: -115.795120 Convergence criteria Is converged
+Maximum Force: 0.000939 0.002850 Yes
+RMS Force: 0.000396 0.001900 Yes
+Maximum Displacement: 0.001998 0.003150 Yes
+RMS Displacement: 0.000711 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 4/73: [314.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4401 1.1531 0.4302
+1 O -0.3354 -0.2539 0.2672
+2 H -1.4503 1.4600 0.7119
+3 H -0.1844 1.6134 -0.5218
+4 H 0.2549 1.5177 1.1905
+5 H -0.7748 -0.6726 1.0055
+
+
+Energy: -115.795044 Convergence criteria Is converged
+Maximum Force: 0.001105 0.002850 Yes
+RMS Force: 0.000465 0.001900 Yes
+Maximum Displacement: 0.001926 0.003150 Yes
+RMS Displacement: 0.000711 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 5/73: [319.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4403 1.1532 0.4299
+1 O -0.3318 -0.2540 0.2696
+2 H -1.4472 1.4562 0.7269
+3 H -0.2035 1.6140 -0.5270
+4 H 0.2656 1.5212 1.1780
+5 H -0.8243 -0.6718 0.9739
+
+
+Energy: -115.794952 Convergence criteria Is converged
+Maximum Force: 0.000592 0.002850 Yes
+RMS Force: 0.000264 0.001900 Yes
+Maximum Displacement: 0.001901 0.003150 Yes
+RMS Displacement: 0.000713 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 6/73: [324.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4406 1.1532 0.4291
+1 O -0.3285 -0.2541 0.2722
+2 H -1.4431 1.4527 0.7440
+3 H -0.2203 1.6151 -0.5313
+4 H 0.2750 1.5234 1.1666
+5 H -0.8695 -0.6705 0.9406
+
+
+Energy: -115.794841 Convergence criteria Is converged
+Maximum Force: 0.000803 0.002850 Yes
+RMS Force: 0.000354 0.001900 Yes
+Maximum Displacement: 0.001823 0.003150 Yes
+RMS Displacement: 0.000713 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 7/73: [329.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4410 1.1533 0.4282
+1 O -0.3253 -0.2543 0.2751
+2 H -1.4387 1.4492 0.7608
+3 H -0.2372 1.6165 -0.5354
+4 H 0.2843 1.5256 1.1550
+5 H -0.9124 -0.6688 0.9043
+
+
+Energy: -115.794721 Convergence criteria Is converged
+Maximum Force: 0.001024 0.002850 Yes
+RMS Force: 0.000447 0.001900 Yes
+Maximum Displacement: 0.001703 0.003150 Yes
+RMS Displacement: 0.000712 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 8/73: [334.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4411 1.1534 0.4277
+1 O -0.3223 -0.2545 0.2782
+2 H -1.4347 1.4460 0.7752
+3 H -0.2564 1.6175 -0.5397
+4 H 0.2949 1.5287 1.1416
+5 H -0.9543 -0.6671 0.8634
+
+
+Energy: -115.794605 Convergence criteria Is converged
+Maximum Force: 0.000561 0.002850 Yes
+RMS Force: 0.000259 0.001900 Yes
+Maximum Displacement: 0.001738 0.003150 Yes
+RMS Displacement: 0.000714 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 9/73: [339.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4415 1.1536 0.4268
+1 O -0.3195 -0.2548 0.2815
+2 H -1.4295 1.4433 0.7917
+3 H -0.2731 1.6187 -0.5434
+4 H 0.3042 1.5306 1.1294
+5 H -0.9915 -0.6654 0.8215
+
+
+Energy: -115.794491 Convergence criteria Is converged
+Maximum Force: 0.000859 0.002850 Yes
+RMS Force: 0.000380 0.001900 Yes
+Maximum Displacement: 0.001787 0.003150 Yes
+RMS Displacement: 0.000713 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 10/73: [344.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4417 1.1537 0.4263
+1 O -0.3169 -0.2550 0.2851
+2 H -1.4248 1.4410 0.8058
+3 H -0.2920 1.6195 -0.5471
+4 H 0.3149 1.5332 1.1152
+5 H -1.0272 -0.6637 0.7751
+
+
+Energy: -115.794397 Convergence criteria Is converged
+Maximum Force: 0.000473 0.002850 Yes
+RMS Force: 0.000221 0.001900 Yes
+Maximum Displacement: 0.001959 0.003150 Yes
+RMS Displacement: 0.000715 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 11/73: [349.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4421 1.1538 0.4252
+1 O -0.3145 -0.2553 0.2888
+2 H -1.4190 1.4392 0.8219
+3 H -0.3084 1.6205 -0.5503
+4 H 0.3242 1.5345 1.1024
+5 H -1.0581 -0.6620 0.7284
+
+
+Energy: -115.794319 Convergence criteria Is converged
+Maximum Force: 0.000816 0.002850 Yes
+RMS Force: 0.000360 0.001900 Yes
+Maximum Displacement: 0.001974 0.003150 Yes
+RMS Displacement: 0.000713 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 12/73: [354.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4424 1.1539 0.4247
+1 O -0.3124 -0.2555 0.2927
+2 H -1.4137 1.4378 0.8356
+3 H -0.3271 1.6209 -0.5536
+4 H 0.3350 1.5363 1.0875
+5 H -1.0869 -0.6599 0.6775
+
+
+Energy: -115.794273 Convergence criteria Is converged
+Maximum Force: 0.000459 0.002850 Yes
+RMS Force: 0.000213 0.001900 Yes
+Maximum Displacement: 0.002124 0.003150 Yes
+RMS Displacement: 0.000715 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 13/73: [359.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4428 1.1539 0.4236
+1 O -0.3105 -0.2557 0.2967
+2 H -1.4072 1.4368 0.8513
+3 H -0.3434 1.6216 -0.5564
+4 H 0.3444 1.5369 1.0741
+5 H -1.1110 -0.6576 0.6270
+
+
+Energy: -115.794253 Convergence criteria Is converged
+Maximum Force: 0.000811 0.002850 Yes
+RMS Force: 0.000356 0.001900 Yes
+Maximum Displacement: 0.002111 0.003150 Yes
+RMS Displacement: 0.000713 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 14/73: [364.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4430 1.1540 0.4230
+1 O -0.3089 -0.2559 0.3009
+2 H -1.4012 1.4363 0.8648
+3 H -0.3618 1.6214 -0.5592
+4 H 0.3551 1.5379 1.0588
+5 H -1.1325 -0.6549 0.5726
+
+
+Energy: -115.794268 Convergence criteria Is converged
+Maximum Force: 0.000455 0.002850 Yes
+RMS Force: 0.000208 0.001900 Yes
+Maximum Displacement: 0.002241 0.003150 Yes
+RMS Displacement: 0.000715 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 15/73: [369.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4512 1.1430 0.4405
+1 O -0.3158 -0.2657 0.3071
+2 H -1.4004 1.4199 0.9046
+3 H -0.3897 1.6215 -0.5381
+4 H 0.3592 1.5199 1.0642
+5 H -1.1571 -0.6639 0.5193
+
+
+Energy: -115.794311 Convergence criteria Is converged
+Maximum Force: 0.000623 0.002850 Yes
+RMS Force: 0.000279 0.001900 Yes
+Maximum Displacement: 0.002262 0.003150 Yes
+RMS Displacement: 0.000715 0.002100 Yes
+
+RFO optimization converged at iteration 7.
+
+----------------------------------------------------------------------
+ Scanning combination 16/73: [374.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4517 1.1430 0.4395
+1 O -0.3147 -0.2659 0.3113
+2 H -1.3928 1.4197 0.9199
+3 H -0.4057 1.6211 -0.5404
+4 H 0.3683 1.5200 1.0501
+5 H -1.1705 -0.6604 0.4649
+
+
+Energy: -115.794380 Convergence criteria Is converged
+Maximum Force: 0.000936 0.002850 Yes
+RMS Force: 0.000406 0.001900 Yes
+Maximum Displacement: 0.002227 0.003150 Yes
+RMS Displacement: 0.000713 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 17/73: [379.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4519 1.1430 0.4389
+1 O -0.3138 -0.2661 0.3157
+2 H -1.3858 1.4203 0.9330
+3 H -0.4236 1.6196 -0.5427
+4 H 0.3787 1.5205 1.0338
+5 H -1.1805 -0.6563 0.4073
+
+
+Energy: -115.794477 Convergence criteria Is converged
+Maximum Force: 0.000529 0.002850 Yes
+RMS Force: 0.000235 0.001900 Yes
+Maximum Displacement: 0.002326 0.003150 Yes
+RMS Displacement: 0.000715 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 18/73: [384.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4523 1.1430 0.4380
+1 O -0.3133 -0.2663 0.3200
+2 H -1.3774 1.4211 0.9482
+3 H -0.4391 1.6186 -0.5446
+4 H 0.3876 1.5204 1.0192
+5 H -1.1861 -0.6526 0.3516
+
+
+Energy: -115.794585 Convergence criteria Is converged
+Maximum Force: 0.000809 0.002850 Yes
+RMS Force: 0.000349 0.001900 Yes
+Maximum Displacement: 0.002296 0.003150 Yes
+RMS Displacement: 0.000713 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 19/73: [389.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4527 1.1430 0.4371
+1 O -0.3130 -0.2665 0.3244
+2 H -1.3686 1.4222 0.9631
+3 H -0.4544 1.6174 -0.5464
+4 H 0.3966 1.5201 1.0043
+5 H -1.1878 -0.6490 0.2956
+
+
+Energy: -115.794701 Convergence criteria Is converged
+Maximum Force: 0.001025 0.002850 Yes
+RMS Force: 0.000437 0.001900 Yes
+Maximum Displacement: 0.002274 0.003150 Yes
+RMS Displacement: 0.000713 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 20/73: [394.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4529 1.1429 0.4366
+1 O -0.3131 -0.2667 0.3287
+2 H -1.3605 1.4242 0.9760
+3 H -0.4715 1.6150 -0.5481
+4 H 0.4066 1.5204 0.9872
+5 H -1.1854 -0.6452 0.2370
+
+
+Energy: -115.794824 Convergence criteria Is converged
+Maximum Force: 0.000534 0.002850 Yes
+RMS Force: 0.000233 0.001900 Yes
+Maximum Displacement: 0.002347 0.003150 Yes
+RMS Displacement: 0.000715 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 21/73: [399.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4533 1.1429 0.4358
+1 O -0.3134 -0.2669 0.3330
+2 H -1.3509 1.4260 0.9908
+3 H -0.4863 1.6134 -0.5495
+4 H 0.4152 1.5203 0.9719
+5 H -1.1791 -0.6418 0.1813
+
+
+Energy: -115.794935 Convergence criteria Is converged
+Maximum Force: 0.000741 0.002850 Yes
+RMS Force: 0.000318 0.001900 Yes
+Maximum Displacement: 0.002304 0.003150 Yes
+RMS Displacement: 0.000713 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 22/73: [404.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4536 1.1429 0.4350
+1 O -0.3140 -0.2672 0.3372
+2 H -1.3409 1.4281 1.0054
+3 H -0.5010 1.6118 -0.5506
+4 H 0.4237 1.5202 0.9564
+5 H -1.1690 -0.6385 0.1261
+
+
+Energy: -115.795031 Convergence criteria Is converged
+Maximum Force: 0.000906 0.002850 Yes
+RMS Force: 0.000388 0.001900 Yes
+Maximum Displacement: 0.002254 0.003150 Yes
+RMS Displacement: 0.000712 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 23/73: [409.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4539 1.1429 0.4342
+1 O -0.3150 -0.2674 0.3414
+2 H -1.3307 1.4301 1.0198
+3 H -0.5156 1.6100 -0.5515
+4 H 0.4320 1.5202 0.9408
+5 H -1.1551 -0.6350 0.0716
+
+
+Energy: -115.795108 Convergence criteria Is converged
+Maximum Force: 0.001056 0.002850 Yes
+RMS Force: 0.000455 0.001900 Yes
+Maximum Displacement: 0.002197 0.003150 Yes
+RMS Displacement: 0.000711 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 24/73: [414.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4539 1.1429 0.4339
+1 O -0.3162 -0.2677 0.3455
+2 H -1.3212 1.4325 1.0323
+3 H -0.5322 1.6070 -0.5523
+4 H 0.4411 1.5213 0.9231
+5 H -1.1369 -0.6306 0.0157
+
+
+Energy: -115.795165 Convergence criteria Is converged
+Maximum Force: 0.000575 0.002850 Yes
+RMS Force: 0.000258 0.001900 Yes
+Maximum Displacement: 0.002199 0.003150 Yes
+RMS Displacement: 0.000713 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 25/73: [419.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4540 1.1430 0.4331
+1 O -0.3178 -0.2680 0.3495
+2 H -1.3101 1.4344 1.0466
+3 H -0.5467 1.6050 -0.5528
+4 H 0.4487 1.5219 0.9076
+5 H -1.1158 -0.6263 -0.0362
+
+
+Energy: -115.795188 Convergence criteria Is converged
+Maximum Force: 0.000836 0.002850 Yes
+RMS Force: 0.000377 0.001900 Yes
+Maximum Displacement: 0.002112 0.003150 Yes
+RMS Displacement: 0.000710 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 26/73: [424.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4540 1.1430 0.4325
+1 O -0.3195 -0.2684 0.3533
+2 H -1.2989 1.4360 1.0604
+3 H -0.5616 1.6028 -0.5529
+4 H 0.4561 1.5230 0.8916
+5 H -1.0910 -0.6215 -0.0872
+
+
+Energy: -115.795181 Convergence criteria Is converged
+Maximum Force: 0.001018 0.002850 Yes
+RMS Force: 0.000472 0.001900 Yes
+Maximum Displacement: 0.002023 0.003150 Yes
+RMS Displacement: 0.000708 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 27/73: [429.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4537 1.1431 0.4323
+1 O -0.3217 -0.2689 0.3571
+2 H -1.2887 1.4377 1.0723
+3 H -0.5787 1.5992 -0.5528
+4 H 0.4642 1.5254 0.8738
+5 H -1.0619 -0.6156 -0.1386
+
+
+Energy: -115.795148 Convergence criteria Is converged
+Maximum Force: 0.000641 0.002850 Yes
+RMS Force: 0.000313 0.001900 Yes
+Maximum Displacement: 0.001970 0.003150 Yes
+RMS Displacement: 0.000709 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 28/73: [434.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4535 1.1431 0.4316
+1 O -0.3240 -0.2693 0.3606
+2 H -1.2769 1.4390 1.0859
+3 H -0.5938 1.5966 -0.5524
+4 H 0.4710 1.5273 0.8580
+5 H -1.0304 -0.6101 -0.1858
+
+
+Energy: -115.795081 Convergence criteria Is converged
+Maximum Force: 0.000949 0.002850 Yes
+RMS Force: 0.000467 0.001900 Yes
+Maximum Displacement: 0.001861 0.003150 Yes
+RMS Displacement: 0.000705 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 29/73: [439.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4530 1.1432 0.4315
+1 O -0.3267 -0.2698 0.3641
+2 H -1.2662 1.4402 1.0976
+3 H -0.6110 1.5929 -0.5516
+4 H 0.4784 1.5304 0.8402
+5 H -0.9944 -0.6035 -0.2327
+
+
+Energy: -115.794994 Convergence criteria Is converged
+Maximum Force: 0.000727 0.002850 Yes
+RMS Force: 0.000372 0.001900 Yes
+Maximum Displacement: 0.001777 0.003150 Yes
+RMS Displacement: 0.000705 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 30/73: [444.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4523 1.1433 0.4313
+1 O -0.3297 -0.2704 0.3673
+2 H -1.2550 1.4413 1.1093
+3 H -0.6282 1.5890 -0.5505
+4 H 0.4853 1.5339 0.8226
+5 H -0.9554 -0.5966 -0.2770
+
+
+Energy: -115.794887 Convergence criteria Is converged
+Maximum Force: 0.000602 0.002850 Yes
+RMS Force: 0.000321 0.001900 Yes
+Maximum Displacement: 0.001685 0.003150 Yes
+RMS Displacement: 0.000704 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 31/73: [449.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4516 1.1434 0.4311
+1 O -0.3330 -0.2709 0.3703
+2 H -1.2436 1.4422 1.1209
+3 H -0.6453 1.5851 -0.5490
+4 H 0.4920 1.5376 0.8050
+5 H -0.9132 -0.5897 -0.3184
+
+
+Energy: -115.794766 Convergence criteria Is converged
+Maximum Force: 0.000539 0.002850 Yes
+RMS Force: 0.000297 0.001900 Yes
+Maximum Displacement: 0.001587 0.003150 Yes
+RMS Displacement: 0.000702 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 32/73: [454.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4507 1.1436 0.4309
+1 O -0.3365 -0.2715 0.3731
+2 H -1.2319 1.4430 1.1324
+3 H -0.6626 1.5815 -0.5470
+4 H 0.4983 1.5414 0.7874
+5 H -0.8680 -0.5832 -0.3567
+
+
+Energy: -115.794642 Convergence criteria Is converged
+Maximum Force: 0.000543 0.002850 Yes
+RMS Force: 0.000285 0.001900 Yes
+Maximum Displacement: 0.001479 0.003150 Yes
+RMS Displacement: 0.000700 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 33/73: [459.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4498 1.1437 0.4308
+1 O -0.3403 -0.2720 0.3756
+2 H -1.2201 1.4435 1.1437
+3 H -0.6799 1.5781 -0.5445
+4 H 0.5045 1.5452 0.7698
+5 H -0.8201 -0.5771 -0.3916
+
+
+Energy: -115.794522 Convergence criteria Is converged
+Maximum Force: 0.000553 0.002850 Yes
+RMS Force: 0.000277 0.001900 Yes
+Maximum Displacement: 0.001507 0.003150 Yes
+RMS Displacement: 0.000697 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 34/73: [464.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4488 1.1438 0.4307
+1 O -0.3443 -0.2726 0.3779
+2 H -1.2080 1.4437 1.1550
+3 H -0.6973 1.5751 -0.5415
+4 H 0.5103 1.5489 0.7522
+5 H -0.7695 -0.5714 -0.4230
+
+
+Energy: -115.794417 Convergence criteria Is converged
+Maximum Force: 0.000559 0.002850 Yes
+RMS Force: 0.000269 0.001900 Yes
+Maximum Displacement: 0.001607 0.003150 Yes
+RMS Displacement: 0.000694 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 35/73: [469.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4477 1.1440 0.4305
+1 O -0.3485 -0.2730 0.3800
+2 H -1.1959 1.4434 1.1661
+3 H -0.7147 1.5725 -0.5379
+4 H 0.5159 1.5527 0.7345
+5 H -0.7167 -0.5661 -0.4507
+
+
+Energy: -115.794333 Convergence criteria Is converged
+Maximum Force: 0.000550 0.002850 Yes
+RMS Force: 0.000255 0.001900 Yes
+Maximum Displacement: 0.001699 0.003150 Yes
+RMS Displacement: 0.000692 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 36/73: [474.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4465 1.1441 0.4304
+1 O -0.3528 -0.2735 0.3817
+2 H -1.1835 1.4427 1.1770
+3 H -0.7322 1.5702 -0.5338
+4 H 0.5213 1.5562 0.7168
+5 H -0.6619 -0.5611 -0.4745
+
+
+Energy: -115.794278 Convergence criteria Is converged
+Maximum Force: 0.000516 0.002850 Yes
+RMS Force: 0.000232 0.001900 Yes
+Maximum Displacement: 0.001782 0.003150 Yes
+RMS Displacement: 0.000689 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 37/73: [479.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4453 1.1442 0.4303
+1 O -0.3573 -0.2739 0.3832
+2 H -1.1711 1.4416 1.1879
+3 H -0.7497 1.5682 -0.5292
+4 H 0.5265 1.5596 0.6990
+5 H -0.6053 -0.5564 -0.4943
+
+
+Energy: -115.794256 Convergence criteria Is converged
+Maximum Force: 0.000448 0.002850 Yes
+RMS Force: 0.000196 0.001900 Yes
+Maximum Displacement: 0.001862 0.003150 Yes
+RMS Displacement: 0.000687 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 38/73: [484.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4440 1.1442 0.4301
+1 O -0.3619 -0.2742 0.3844
+2 H -1.1585 1.4402 1.1986
+3 H -0.7672 1.5665 -0.5240
+4 H 0.5314 1.5627 0.6812
+5 H -0.5475 -0.5520 -0.5099
+
+
+Energy: -115.794268 Convergence criteria Is converged
+Maximum Force: 0.000336 0.002850 Yes
+RMS Force: 0.000146 0.001900 Yes
+Maximum Displacement: 0.001945 0.003150 Yes
+RMS Displacement: 0.000686 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 39/73: [489.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4415 1.1453 0.4415
+1 O -0.3412 -0.2718 0.3919
+2 H -1.1313 1.4257 1.2374
+3 H -0.8103 1.5626 -0.4982
+4 H 0.5349 1.5824 0.6554
+5 H -0.4792 -0.5458 -0.5121
+
+
+Energy: -115.794312 Convergence criteria Is converged
+Maximum Force: 0.000527 0.002850 Yes
+RMS Force: 0.000215 0.001900 Yes
+Maximum Displacement: 0.001999 0.003150 Yes
+RMS Displacement: 0.000681 0.002100 Yes
+
+RFO optimization converged at iteration 6.
+
+----------------------------------------------------------------------
+ Scanning combination 40/73: [494.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4403 1.1453 0.4413
+1 O -0.3458 -0.2721 0.3927
+2 H -1.1179 1.4239 1.2478
+3 H -0.8271 1.5616 -0.4917
+4 H 0.5389 1.5845 0.6381
+5 H -0.4200 -0.5413 -0.5203
+
+
+Energy: -115.794387 Convergence criteria Is converged
+Maximum Force: 0.000397 0.002850 Yes
+RMS Force: 0.000163 0.001900 Yes
+Maximum Displacement: 0.002033 0.003150 Yes
+RMS Displacement: 0.000682 0.002100 Yes
+
+RFO optimization converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 41/73: [499.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4392 1.1453 0.4411
+1 O -0.3505 -0.2723 0.3931
+2 H -1.1042 1.4221 1.2581
+3 H -0.8437 1.5609 -0.4848
+4 H 0.5428 1.5862 0.6208
+5 H -0.3604 -0.5372 -0.5243
+
+
+Energy: -115.794486 Convergence criteria Is converged
+Maximum Force: 0.000199 0.002850 Yes
+RMS Force: 0.000086 0.001900 Yes
+Maximum Displacement: 0.002123 0.003150 Yes
+RMS Displacement: 0.000683 0.002100 Yes
+
+RFO optimization converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 42/73: [504.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4384 1.1453 0.4407
+1 O -0.3550 -0.2724 0.3932
+2 H -1.0891 1.4204 1.2694
+3 H -0.8590 1.5614 -0.4778
+4 H 0.5462 1.5868 0.6049
+5 H -0.3021 -0.5343 -0.5237
+
+
+Energy: -115.794600 Convergence criteria Is converged
+Maximum Force: 0.000507 0.002850 Yes
+RMS Force: 0.000201 0.001900 Yes
+Maximum Displacement: 0.002112 0.003150 Yes
+RMS Displacement: 0.000681 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 43/73: [509.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4374 1.1453 0.4405
+1 O -0.3595 -0.2725 0.3929
+2 H -1.0747 1.4185 1.2798
+3 H -0.8750 1.5617 -0.4701
+4 H 0.5496 1.5877 0.5883
+5 H -0.2429 -0.5317 -0.5190
+
+
+Energy: -115.794724 Convergence criteria Is converged
+Maximum Force: 0.000279 0.002850 Yes
+RMS Force: 0.000109 0.001900 Yes
+Maximum Displacement: 0.000891 0.003150 Yes
+RMS Displacement: 0.000334 0.002100 Yes
+
+RFO optimization converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 44/73: [514.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4367 1.1453 0.4402
+1 O -0.3639 -0.2726 0.3924
+2 H -1.0592 1.4168 1.2908
+3 H -0.8901 1.5628 -0.4622
+4 H 0.5526 1.5879 0.5726
+5 H -0.1852 -0.5302 -0.5101
+
+
+Energy: -115.794845 Convergence criteria Is converged
+Maximum Force: 0.000342 0.002850 Yes
+RMS Force: 0.000133 0.001900 Yes
+Maximum Displacement: 0.002156 0.003150 Yes
+RMS Displacement: 0.000680 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 45/73: [519.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4174 1.1474 0.4187
+1 O -0.3844 -0.2728 0.4123
+2 H -0.9961 1.4576 1.2865
+3 H -0.9036 1.5492 -0.4740
+4 H 0.5866 1.5702 0.4928
+5 H -0.1734 -0.5615 -0.4739
+
+
+Energy: -115.794958 Convergence criteria Is converged
+Maximum Force: 0.000515 0.002850 Yes
+RMS Force: 0.000218 0.001900 Yes
+Maximum Displacement: 0.002979 0.003150 Yes
+RMS Displacement: 0.001312 0.002100 Yes
+
+RFO optimization converged at iteration 2.
+
+----------------------------------------------------------------------
+ Scanning combination 46/73: [524.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4174 1.1473 0.4182
+1 O -0.3883 -0.2727 0.4113
+2 H -0.9776 1.4568 1.2981
+3 H -0.9157 1.5516 -0.4665
+4 H 0.5885 1.5686 0.4794
+5 H -0.1196 -0.5614 -0.4592
+
+
+Energy: -115.795054 Convergence criteria Is converged
+Maximum Force: 0.000603 0.002850 Yes
+RMS Force: 0.000227 0.001900 Yes
+Maximum Displacement: 0.001998 0.003150 Yes
+RMS Displacement: 0.000684 0.002100 Yes
+
+RFO optimization converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 47/73: [529.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4399 1.1261 0.4128
+1 O -0.3871 -0.2931 0.4110
+2 H -0.9616 1.4280 1.3186
+3 H -0.9905 1.5164 -0.4467
+4 H 0.5593 1.5678 0.4222
+5 H -0.0808 -0.5806 -0.4477
+
+
+Energy: -115.795129 Convergence criteria Is converged
+Maximum Force: 0.000082 0.002850 Yes
+RMS Force: 0.000034 0.001900 Yes
+Maximum Displacement: 0.000551 0.003150 Yes
+RMS Displacement: 0.000223 0.002100 Yes
+
+RFO optimization converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 48/73: [534.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4400 1.1261 0.4125
+1 O -0.3909 -0.2931 0.4096
+2 H -0.9428 1.4279 1.3289
+3 H -1.0023 1.5188 -0.4382
+4 H 0.5604 1.5657 0.4083
+5 H -0.0284 -0.5796 -0.4273
+
+
+Energy: -115.795174 Convergence criteria Is converged
+Maximum Force: 0.000902 0.002850 Yes
+RMS Force: 0.000350 0.001900 Yes
+Maximum Displacement: 0.001895 0.003150 Yes
+RMS Displacement: 0.000686 0.002100 Yes
+
+RFO optimization converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 49/73: [539.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4395 1.1261 0.4127
+1 O -0.3948 -0.2932 0.4078
+2 H -0.9261 1.4279 1.3377
+3 H -1.0157 1.5202 -0.4281
+4 H 0.5614 1.5642 0.3919
+5 H 0.0248 -0.5783 -0.4025
+
+
+Energy: -115.795193 Convergence criteria Is converged
+Maximum Force: 0.000625 0.002850 Yes
+RMS Force: 0.000243 0.001900 Yes
+Maximum Displacement: 0.001809 0.003150 Yes
+RMS Displacement: 0.000677 0.002100 Yes
+
+RFO optimization converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 50/73: [544.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4391 1.1261 0.4129
+1 O -0.3987 -0.2934 0.4057
+2 H -0.9094 1.4286 1.3461
+3 H -1.0289 1.5210 -0.4179
+4 H 0.5619 1.5629 0.3751
+5 H 0.0763 -0.5765 -0.3742
+
+
+Energy: -115.795181 Convergence criteria Is converged
+Maximum Force: 0.000241 0.002850 Yes
+RMS Force: 0.000100 0.001900 Yes
+Maximum Displacement: 0.001913 0.003150 Yes
+RMS Displacement: 0.000679 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 51/73: [549.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4389 1.1261 0.4133
+1 O -0.4022 -0.2935 0.4033
+2 H -0.8918 1.4299 1.3547
+3 H -1.0410 1.5218 -0.4080
+4 H 0.5622 1.5611 0.3589
+5 H 0.1251 -0.5746 -0.3428
+
+
+Energy: -115.795138 Convergence criteria Is converged
+Maximum Force: 0.000248 0.002850 Yes
+RMS Force: 0.000098 0.001900 Yes
+Maximum Displacement: 0.000787 0.003150 Yes
+RMS Displacement: 0.000334 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 52/73: [554.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4388 1.1261 0.4137
+1 O -0.4056 -0.2936 0.4007
+2 H -0.8741 1.4314 1.3630
+3 H -1.0529 1.5226 -0.3980
+4 H 0.5622 1.5590 0.3425
+5 H 0.1716 -0.5727 -0.3082
+
+
+Energy: -115.795068 Convergence criteria Is converged
+Maximum Force: 0.000289 0.002850 Yes
+RMS Force: 0.000116 0.001900 Yes
+Maximum Displacement: 0.000754 0.003150 Yes
+RMS Displacement: 0.000334 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 53/73: [559.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4394 1.1261 0.4139
+1 O -0.4085 -0.2938 0.3980
+2 H -0.8534 1.4331 1.3723
+3 H -1.0624 1.5240 -0.3898
+4 H 0.5618 1.5563 0.3292
+5 H 0.2134 -0.5708 -0.2726
+
+
+Energy: -115.794968 Convergence criteria Is converged
+Maximum Force: 0.001562 0.002850 Yes
+RMS Force: 0.000642 0.001900 Yes
+Maximum Displacement: 0.003121 0.003150 Yes
+RMS Displacement: 0.001384 0.002100 Yes
+
+RFO optimization converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 54/73: [564.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4391 1.1262 0.4146
+1 O -0.4116 -0.2939 0.3948
+2 H -0.8369 1.4351 1.3795
+3 H -1.0749 1.5246 -0.3787
+4 H 0.5612 1.5540 0.3115
+5 H 0.2557 -0.5692 -0.2311
+
+
+Energy: -115.794860 Convergence criteria Is converged
+Maximum Force: 0.001251 0.002850 Yes
+RMS Force: 0.000521 0.001900 Yes
+Maximum Displacement: 0.003016 0.003150 Yes
+RMS Displacement: 0.001370 0.002100 Yes
+
+RFO optimization converged at iteration 3.
+
+----------------------------------------------------------------------
+ Scanning combination 55/73: [569.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4386 1.1262 0.4156
+1 O -0.4146 -0.2941 0.3913
+2 H -0.8212 1.4378 1.3860
+3 H -1.0878 1.5240 -0.3668
+4 H 0.5599 1.5524 0.2927
+5 H 0.2957 -0.5677 -0.1860
+
+
+Energy: -115.794743 Convergence criteria Is converged
+Maximum Force: 0.000589 0.002850 Yes
+RMS Force: 0.000245 0.001900 Yes
+Maximum Displacement: 0.001599 0.003150 Yes
+RMS Displacement: 0.000675 0.002100 Yes
+
+RFO optimization converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 56/73: [574.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4386 1.1262 0.4164
+1 O -0.4171 -0.2942 0.3877
+2 H -0.8033 1.4402 1.3932
+3 H -1.0993 1.5241 -0.3560
+4 H 0.5584 1.5506 0.2761
+5 H 0.3309 -0.5669 -0.1399
+
+
+Energy: -115.794619 Convergence criteria Is converged
+Maximum Force: 0.000878 0.002850 Yes
+RMS Force: 0.000363 0.001900 Yes
+Maximum Displacement: 0.001612 0.003150 Yes
+RMS Displacement: 0.000677 0.002100 Yes
+
+RFO optimization converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 57/73: [579.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4381 1.1263 0.4175
+1 O -0.4196 -0.2943 0.3837
+2 H -0.7877 1.4429 1.3993
+3 H -1.1124 1.5229 -0.3435
+4 H 0.5561 1.5499 0.2573
+5 H 0.3639 -0.5669 -0.0893
+
+
+Energy: -115.794504 Convergence criteria Is converged
+Maximum Force: 0.000303 0.002850 Yes
+RMS Force: 0.000133 0.001900 Yes
+Maximum Displacement: 0.001889 0.003150 Yes
+RMS Displacement: 0.000677 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 58/73: [584.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4382 1.1263 0.4183
+1 O -0.4216 -0.2943 0.3798
+2 H -0.7696 1.4451 1.4060
+3 H -1.1237 1.5227 -0.3323
+4 H 0.5537 1.5487 0.2413
+5 H 0.3920 -0.5673 -0.0389
+
+
+Energy: -115.794400 Convergence criteria Is converged
+Maximum Force: 0.000907 0.002850 Yes
+RMS Force: 0.000371 0.001900 Yes
+Maximum Displacement: 0.001793 0.003150 Yes
+RMS Displacement: 0.000678 0.002100 Yes
+
+RFO optimization converged at iteration 4.
+
+----------------------------------------------------------------------
+ Scanning combination 59/73: [589.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4433 1.1255 0.4263
+1 O -0.4226 -0.2953 0.3868
+2 H -0.7142 1.4488 1.4312
+3 H -1.1802 1.5126 -0.2790
+4 H 0.5311 1.5532 0.1800
+5 H 0.4019 -0.5658 -0.0114
+
+
+Energy: -115.794323 Convergence criteria Is converged
+Maximum Force: 0.000332 0.002850 Yes
+RMS Force: 0.000142 0.001900 Yes
+Maximum Displacement: 0.001910 0.003150 Yes
+RMS Displacement: 0.000680 0.002100 Yes
+
+RFO optimization converged at iteration 7.
+
+----------------------------------------------------------------------
+ Scanning combination 60/73: [594.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4391 1.1226 0.4347
+1 O -0.4257 -0.2981 0.3901
+2 H -0.6906 1.4492 1.4440
+3 H -1.1884 1.5103 -0.2567
+4 H 0.5313 1.5472 0.1681
+5 H 0.4226 -0.5731 0.0490
+
+
+Energy: -115.794273 Convergence criteria Is converged
+Maximum Force: 0.000366 0.002850 Yes
+RMS Force: 0.000153 0.001900 Yes
+Maximum Displacement: 0.002039 0.003150 Yes
+RMS Displacement: 0.000684 0.002100 Yes
+
+RFO optimization converged at iteration 6.
+
+----------------------------------------------------------------------
+ Scanning combination 61/73: [599.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4346 1.1326 0.4374
+1 O -0.4343 -0.2881 0.3856
+2 H -0.6686 1.4615 1.4505
+3 H -1.1907 1.5255 -0.2431
+4 H 0.5348 1.5497 0.1562
+5 H 0.4334 -0.5712 0.1058
+
+
+Energy: -115.794254 Convergence criteria Is converged
+Maximum Force: 0.000769 0.002850 Yes
+RMS Force: 0.000301 0.001900 Yes
+Maximum Displacement: 0.002015 0.003150 Yes
+RMS Displacement: 0.000684 0.002100 Yes
+
+RFO optimization converged at iteration 6.
+
+----------------------------------------------------------------------
+ Scanning combination 62/73: [604.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4342 1.1325 0.4385
+1 O -0.4356 -0.2879 0.3811
+2 H -0.6524 1.4629 1.4549
+3 H -1.2026 1.5229 -0.2291
+4 H 0.5293 1.5508 0.1389
+5 H 0.4489 -0.5737 0.1635
+
+
+Energy: -115.794272 Convergence criteria Is converged
+Maximum Force: 0.000748 0.002850 Yes
+RMS Force: 0.000293 0.001900 Yes
+Maximum Displacement: 0.002058 0.003150 Yes
+RMS Displacement: 0.000684 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 63/73: [609.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4337 1.1324 0.4396
+1 O -0.4366 -0.2876 0.3765
+2 H -0.6361 1.4639 1.4592
+3 H -1.2143 1.5200 -0.2150
+4 H 0.5234 1.5521 0.1221
+5 H 0.4603 -0.5762 0.2220
+
+
+Energy: -115.794322 Convergence criteria Is converged
+Maximum Force: 0.000768 0.002850 Yes
+RMS Force: 0.000300 0.001900 Yes
+Maximum Displacement: 0.002084 0.003150 Yes
+RMS Displacement: 0.000686 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 64/73: [614.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4333 1.1323 0.4406
+1 O -0.4372 -0.2873 0.3719
+2 H -0.6197 1.4645 1.4632
+3 H -1.2259 1.5170 -0.2007
+4 H 0.5170 1.5537 0.1055
+5 H 0.4674 -0.5791 0.2811
+
+
+Energy: -115.794401 Convergence criteria Is converged
+Maximum Force: 0.000811 0.002850 Yes
+RMS Force: 0.000316 0.001900 Yes
+Maximum Displacement: 0.002097 0.003150 Yes
+RMS Displacement: 0.000689 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 65/73: [619.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4329 1.1322 0.4415
+1 O -0.4376 -0.2870 0.3674
+2 H -0.6034 1.4647 1.4671
+3 H -1.2373 1.5139 -0.1862
+4 H 0.5103 1.5557 0.0893
+5 H 0.4702 -0.5823 0.3404
+
+
+Energy: -115.794504 Convergence criteria Is converged
+Maximum Force: 0.000859 0.002850 Yes
+RMS Force: 0.000334 0.001900 Yes
+Maximum Displacement: 0.002097 0.003150 Yes
+RMS Displacement: 0.000692 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 66/73: [624.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4326 1.1321 0.4424
+1 O -0.4376 -0.2866 0.3628
+2 H -0.5870 1.4645 1.4708
+3 H -1.2486 1.5108 -0.1715
+4 H 0.5031 1.5581 0.0733
+5 H 0.4686 -0.5860 0.3997
+
+
+Energy: -115.794621 Convergence criteria Is converged
+Maximum Force: 0.000898 0.002850 Yes
+RMS Force: 0.000348 0.001900 Yes
+Maximum Displacement: 0.002086 0.003150 Yes
+RMS Displacement: 0.000694 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 67/73: [629.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4323 1.1320 0.4432
+1 O -0.4373 -0.2862 0.3583
+2 H -0.5706 1.4641 1.4742
+3 H -1.2597 1.5078 -0.1566
+4 H 0.4956 1.5607 0.0577
+5 H 0.4627 -0.5902 0.4586
+
+
+Energy: -115.794746 Convergence criteria Is converged
+Maximum Force: 0.000918 0.002850 Yes
+RMS Force: 0.000356 0.001900 Yes
+Maximum Displacement: 0.002063 0.003150 Yes
+RMS Displacement: 0.000697 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 68/73: [634.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4321 1.1319 0.4440
+1 O -0.4367 -0.2858 0.3539
+2 H -0.5543 1.4634 1.4774
+3 H -1.2707 1.5047 -0.1415
+4 H 0.4876 1.5637 0.0425
+5 H 0.4526 -0.5948 0.5168
+
+
+Energy: -115.794868 Convergence criteria Is converged
+Maximum Force: 0.000909 0.002850 Yes
+RMS Force: 0.000353 0.001900 Yes
+Maximum Displacement: 0.002032 0.003150 Yes
+RMS Displacement: 0.000700 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 69/73: [639.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4319 1.1318 0.4446
+1 O -0.4357 -0.2854 0.3496
+2 H -0.5380 1.4626 1.4803
+3 H -1.2815 1.5018 -0.1262
+4 H 0.4794 1.5669 0.0275
+5 H 0.4383 -0.5999 0.5741
+
+
+Energy: -115.794979 Convergence criteria Is converged
+Maximum Force: 0.000856 0.002850 Yes
+RMS Force: 0.000334 0.001900 Yes
+Maximum Displacement: 0.001996 0.003150 Yes
+RMS Displacement: 0.000702 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 70/73: [644.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4318 1.1318 0.4453
+1 O -0.4344 -0.2850 0.3454
+2 H -0.5219 1.4617 1.4829
+3 H -1.2922 1.4990 -0.1106
+4 H 0.4708 1.5702 0.0127
+5 H 0.4200 -0.6050 0.6301
+
+
+Energy: -115.795072 Convergence criteria Is converged
+Maximum Force: 0.000701 0.002850 Yes
+RMS Force: 0.000279 0.001900 Yes
+Maximum Displacement: 0.001937 0.003150 Yes
+RMS Displacement: 0.000706 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 71/73: [649.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4323 1.1317 0.4458
+1 O -0.4328 -0.2846 0.3414
+2 H -0.5038 1.4608 1.4852
+3 H -1.3017 1.4974 -0.0964
+4 H 0.4629 1.5722 -0.0001
+5 H 0.3991 -0.6091 0.6828
+
+
+Energy: -115.795137 Convergence criteria Is converged
+Maximum Force: 0.001187 0.002850 Yes
+RMS Force: 0.000459 0.001900 Yes
+Maximum Displacement: 0.001921 0.003150 Yes
+RMS Displacement: 0.000706 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 72/73: [654.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4323 1.1317 0.4462
+1 O -0.4309 -0.2843 0.3375
+2 H -0.4880 1.4594 1.4872
+3 H -1.3122 1.4952 -0.0801
+4 H 0.4537 1.5754 -0.0145
+5 H 0.3732 -0.6140 0.7359
+
+
+Energy: -115.795180 Convergence criteria Is converged
+Maximum Force: 0.000838 0.002850 Yes
+RMS Force: 0.000331 0.001900 Yes
+Maximum Displacement: 0.001849 0.003150 Yes
+RMS Displacement: 0.000708 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+----------------------------------------------------------------------
+ Scanning combination 73/73: [659.60]
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4329 1.1316 0.4466
+1 O -0.4287 -0.2840 0.3338
+2 H -0.4702 1.4581 1.4889
+3 H -1.3214 1.4941 -0.0655
+4 H 0.4454 1.5774 -0.0269
+5 H 0.3452 -0.6177 0.7851
+
+
+Energy: -115.795187 Convergence criteria Is converged
+Maximum Force: 0.001158 0.002850 Yes
+RMS Force: 0.000451 0.001900 Yes
+Maximum Displacement: 0.001810 0.003150 Yes
+RMS Displacement: 0.000708 0.002100 Yes
+
+RFO optimization converged at iteration 5.
+
+======================================================================
+Scan completed! Total points: 73Results saved to: /home/axie/MAPLE/MAPLE-fork/example/scan/rfo/methanol_oh_torsion_scan_final.xyz
+Energy range: -115.795193 to -115.794253 Hartree
+
+
+
+Program started: 2026-05-15 21:46:48
+
+======================================================================
+ TIMING SUMMARY
+======================================================================
+Input Reading....................................... 0.064 s ( 0.0 %)
+ Settings Parsing.................................... 0.063 s ( 98.3 %)
+ Coordinate Section Parsing.......................... 0.000 s ( 0.5 %)
+ Post-Processing Expansion........................... 0.000 s ( 0.1 %)
+MLP Initialization.................................. 0.235 s ( 0.1 %)
+Job Dispatching..................................... 334.513 s ( 99.9 %)
+ Scan................................................ 334.508 s ( 100.0 %)
+ Optimization (×73).................................. 334.482 s ( 100.0 %)
+======================================================================
+Total wall time: 334.812 s
+Total CPU time: 330.747 s
+======================================================================
+
+Program ended: 2026-05-15 22:07:02
+TOTAL RUN TIME: 0 days 0 hours 5 minutes 34 seconds 812 msec
diff --git a/example/scan/rfo/methanol_oh_torsion_scan_final.xyz b/example/scan/rfo/methanol_oh_torsion_scan_final.xyz
new file mode 100644
index 0000000..cf8143f
--- /dev/null
+++ b/example/scan/rfo/methanol_oh_torsion_scan_final.xyz
@@ -0,0 +1,584 @@
+6
+Scanning combination 1/73: [299.5959] Energy = -115.7951877043
+C -0.4383946674 1.1530801018 0.4332798144
+O -0.3465779857 -0.2539564750 0.2614330339
+H -1.4605776516 1.4702668321 0.6551607401
+H -0.1392011432 1.6099020883 -0.5079103487
+H 0.2287514266 1.5135800094 1.2200934621
+H -0.6262956419 -0.6735793873 1.0736822808
+6
+Scanning combination 2/73: [304.5959] Energy = -115.7951702509
+C -0.4392438371 1.1530371791 0.4315939327
+O -0.3429125164 -0.2537906741 0.2631426986
+H -1.4564606783 1.4675294625 0.6777187625
+H -0.1505458365 1.6114010760 -0.5117225692
+H 0.2352504815 1.5131082132 1.2123889780
+H -0.6736269654 -0.6739893534 1.0555935437
+6
+Scanning combination 3/73: [309.5959] Energy = -115.7951196602
+C -0.4396765380 1.1530662949 0.4309069390
+O -0.3390813285 -0.2538118610 0.2650484725
+H -1.4535981534 1.4636764160 0.6948612392
+H -0.1674878914 1.6124962213 -0.5168237439
+H 0.2451663669 1.5152290565 1.2015794495
+H -0.7251161036 -0.6733629519 1.0322992807
+6
+Scanning combination 4/73: [314.5959] Energy = -115.7950436731
+C -0.4400737060 1.1531152407 0.4302054704
+O -0.3354057083 -0.2538739142 0.2671975421
+H -1.4502875629 1.4599731133 0.7119430796
+H -0.1844223273 1.6134244525 -0.5217692498
+H 0.2548503735 1.5176747848 1.1905351353
+H -0.7747832697 -0.6726319220 1.0054556481
+6
+Scanning combination 5/73: [319.5959] Energy = -115.7949524320
+C -0.4402707616 1.1531521982 0.4299005477
+O -0.3318076095 -0.2539703545 0.2695885884
+H -1.4471821992 1.4561666812 0.7269408673
+H -0.2035443769 1.6139860183 -0.5269619128
+H 0.2656270076 1.5211566790 1.1780124815
+H -0.8243042804 -0.6717786223 0.9738557904
+6
+Scanning combination 6/73: [324.5959] Energy = -115.7948408115
+C -0.4406308719 1.1532318168 0.4290858361
+O -0.3284785850 -0.2541106048 0.2722159836
+H -1.4430765162 1.4526920405 0.7439738031
+H -0.2203361054 1.6151344185 -0.5313343978
+H 0.2749641038 1.5234326514 1.1666448573
+H -0.8695027320 -0.6704510104 0.9405687169
+6
+Scanning combination 7/73: [329.5959] Energy = -115.7947205308
+C -0.4409795780 1.1533410034 0.4282132487
+O -0.3253149203 -0.2543005180 0.2750877326
+H -1.4386796244 1.4492135727 0.7607607866
+H -0.2372427738 1.6165165815 -0.5354497235
+H 0.2842721406 1.5255846581 1.1550121325
+H -0.9123596864 -0.6687934387 0.9043467820
+6
+Scanning combination 8/73: [334.5959] Energy = -115.7946050248
+C -0.4411418517 1.1534440950 0.4277470995
+O -0.3222641720 -0.2545390111 0.2782233300
+H -1.4346516401 1.4459737286 0.7752131802
+H -0.2564135593 1.6174645591 -0.5397383152
+H 0.2948950958 1.5287032779 1.1415961825
+H -0.9543277840 -0.6670632257 0.8633851342
+6
+Scanning combination 9/73: [339.5959] Energy = -115.7944911751
+C -0.4415140244 1.1535668441 0.4267956640
+O -0.3194996802 -0.2547646645 0.2815394446
+H -1.4295137545 1.4432858315 0.7916784166
+H -0.2730899651 1.6187220696 -0.5433810980
+H 0.3041803836 1.5306264558 1.1293523807
+H -0.9915179383 -0.6654370807 0.8215100286
+6
+Scanning combination 10/73: [344.5959] Energy = -115.7943968232
+C -0.4417132165 1.1536780740 0.4262529400
+O -0.3168814402 -0.2550234949 0.2851106920
+H -1.4248266609 1.4409980616 0.8057891209
+H -0.2919755227 1.6194804355 -0.5471352993
+H 0.3148709986 1.5332172032 1.1152195578
+H -1.0271933476 -0.6637156450 0.7750703566
+6
+Scanning combination 11/73: [349.5959] Energy = -115.7943193034
+C -0.4421218827 1.1537903165 0.4252458948
+O -0.3145487272 -0.2552546965 0.2888055725
+H -1.4189930755 1.4391806164 0.8218633419
+H -0.3084446431 1.6205394790 -0.5503258453
+H 0.3242335491 1.5345426953 1.1023531570
+H -1.0580757085 -0.6619505426 0.7284074705
+6
+Scanning combination 12/73: [354.5959] Energy = -115.7942730975
+C -0.4423569934 1.1538736992 0.4246568032
+O -0.3123927368 -0.2555001504 0.2927296748
+H -1.4136852755 1.4378244577 0.8356037960
+H -0.3271077934 1.6209470394 -0.5535899415
+H 0.3349942597 1.5363120766 1.0875496180
+H -1.0868994987 -0.6598690322 0.6774706271
+6
+Scanning combination 13/73: [359.5959] Energy = -115.7942525915
+C -0.4427885726 1.1539488195 0.4236218024
+O -0.3105247367 -0.2557124690 0.2967167616
+H -1.4071728719 1.4367899170 0.8513209183
+H -0.3434029803 1.6216106861 -0.5563766290
+H 0.3443570247 1.5369245768 1.0741435527
+H -1.1109858655 -0.6576358215 0.6269958545
+6
+Scanning combination 14/73: [364.5959] Energy = -115.7942680821
+C -0.4430406006 1.1539788640 0.4230185595
+O -0.3088657036 -0.2559224238 0.3008970118
+H -1.4012428589 1.4362520694 0.8647670288
+H -0.3618421332 1.6214044958 -0.5592155139
+H 0.3550613974 1.5378964942 1.0587704189
+H -1.1325102316 -0.6548892939 0.5726007795
+6
+Scanning combination 15/73: [369.5959] Energy = -115.7943108605
+C -0.4512296467 1.1430129958 0.4404691505
+O -0.3157740645 -0.2657108236 0.3071024704
+H -1.4003835194 1.4198820653 0.9046434638
+H -0.3897471543 1.6215391124 -0.5381424663
+H 0.3591706659 1.5198672707 1.0642296800
+H -1.1571348042 -0.6639169426 0.5192662073
+6
+Scanning combination 16/73: [374.5959] Energy = -115.7943798670
+C -0.4516516624 1.1430231340 0.4394755773
+O -0.3146672454 -0.2659141882 0.3113460268
+H -1.3927548055 1.4197480412 0.9199171850
+H -0.4057044949 1.6211171742 -0.5404164500
+H 0.3682996497 1.5199955650 1.0500622573
+H -1.1704740125 -0.6603822730 0.4649191599
+6
+Scanning combination 17/73: [379.5959] Energy = -115.7944766663
+C -0.4518944929 1.1429825384 0.4389368021
+O -0.3138188757 -0.2661167978 0.3157231684
+H -1.3857702170 1.4203330360 0.9330296702
+H -0.4236240915 1.6196292069 -0.5426921725
+H 0.3787060524 1.5205115242 1.0338246805
+H -1.1805172639 -0.6562957099 0.4072657458
+6
+Scanning combination 18/73: [384.5959] Energy = -115.7945847362
+C -0.4523201777 1.1429711090 0.4379817352
+O -0.3132656730 -0.2663151352 0.3200357748
+H -1.3773568030 1.4210717956 0.9481570864
+H -0.4391021283 1.6186275690 -0.5446212549
+H 0.3876388555 1.5203562934 1.0192069892
+H -1.1860935683 -0.6525933954 0.3516155787
+6
+Scanning combination 19/73: [389.5959] Energy = -115.7947012309
+C -0.4527305094 1.1429572616 0.4370730692
+O -0.3130015073 -0.2665121640 0.3243627091
+H -1.3685925412 1.4222487418 0.9630684230
+H -0.4544471197 1.6174352459 -0.5463685225
+H 0.3965763234 1.5200999313 1.0042537824
+H -1.1877537711 -0.6490294078 0.2955548788
+6
+Scanning combination 20/73: [394.5959] Energy = -115.7948239313
+C -0.4529344490 1.1429081483 0.4366434863
+O -0.3130637641 -0.2667114914 0.3287458220
+H -1.3604902766 1.4242181336 0.9759625739
+H -0.4715185437 1.6150127858 -0.5480888477
+H 0.4066405693 1.5204478940 0.9871927723
+H -1.1854306389 -0.6451753557 0.2369919619
+6
+Scanning combination 21/73: [399.5959] Energy = -115.7949346147
+C -0.4533042989 1.1429041357 0.4357873188
+O -0.3133983656 -0.2669267813 0.3330082844
+H -1.3508772780 1.4260465474 0.9908057340
+H -0.4862639283 1.6134276841 -0.5494663753
+H 0.4151972219 1.5202921461 0.9719365079
+H -1.1791370923 -0.6417980218 0.1813305050
+6
+Scanning combination 22/73: [404.5959] Energy = -115.7950312831
+C -0.4536283589 1.1429115309 0.4349741516
+O -0.3140291895 -0.2671592456 0.3372273842
+H -1.3409350401 1.4280596715 1.0054148003
+H -0.5009595932 1.6117969111 -0.5506065756
+H 0.4236694161 1.5201664379 0.9564358223
+H -1.1689820137 -0.6384531058 0.1260861050
+6
+Scanning combination 23/73: [409.5959] Energy = -115.7951078025
+C -0.4538954564 1.1429268622 0.4341997110
+O -0.3149524026 -0.2674114468 0.3413799990
+H -1.3306531534 1.4301261665 1.0198325771
+H -0.5156270242 1.6100387842 -0.5515271254
+H 0.4319606954 1.5202148116 0.9407778501
+H -1.1550518430 -0.6349895852 0.0715644340
+6
+Scanning combination 24/73: [414.5959] Energy = -115.7951648840
+C -0.4538698701 1.1429288723 0.4338827313
+O -0.3162423691 -0.2677167073 0.3455093097
+H -1.3211846047 1.4325010757 1.0323014717
+H -0.5321844050 1.6070200556 -0.5522886639
+H 0.4410620920 1.5212570340 0.9231310491
+H -1.1368949064 -0.6305668387 0.0157403907
+6
+Scanning combination 25/73: [419.5959] Energy = -115.7951878445
+C -0.4539825162 1.1429632842 0.4331210622
+O -0.3177540996 -0.2680427400 0.3494653207
+H -1.3100700512 1.4343736141 1.0466135889
+H -0.5466688869 1.6049806169 -0.5527605266
+H 0.4486734887 1.5219307542 0.9075560884
+H -1.1157999024 -0.6263089004 -0.0362390024
+6
+Scanning combination 26/73: [424.5959] Energy = -115.7951806610
+C -0.4540243532 1.1430237520 0.4324723213
+O -0.3195119233 -0.2684220266 0.3533049328
+H -1.2989322955 1.4360289833 1.0604275499
+H -0.5616319347 1.6027691352 -0.5529196379
+H 0.4561448313 1.5230260820 0.8916491969
+H -1.0910472182 -0.6215485850 -0.0871991918
+6
+Scanning combination 27/73: [429.5959] Energy = -115.7951484777
+C -0.4536840114 1.1430738505 0.4322594979
+O -0.3216810894 -0.2688667009 0.3570705885
+H -1.2887480095 1.4377091232 1.0723204168
+H -0.5786687825 1.5992018503 -0.5528008739
+H 0.4642406639 1.5254142678 0.8738077380
+H -1.0619168362 -0.6155887036 -0.1386020083
+6
+Scanning combination 28/73: [434.5959] Energy = -115.7950813041
+C -0.4535470003 1.1431476534 0.4316498184
+O -0.3239890226 -0.2693083204 0.3606180236
+H -1.2769445115 1.4389893089 1.0858893169
+H -0.5937901014 1.5966438611 -0.5524260386
+H 0.4710189305 1.5273212415 0.8579777003
+H -1.0303782916 -0.6100878913 -0.1857559394
+6
+Scanning combination 29/73: [439.5959] Energy = -115.7949942418
+C -0.4529889104 1.1432308916 0.4314532102
+O -0.3267322739 -0.2698242005 0.3640581807
+H -1.2661628788 1.4402195639 1.0975659143
+H -0.6109990909 1.5928907824 -0.5516352736
+H 0.4784057471 1.5304271172 0.8402058538
+H -0.9944468196 -0.6034747220 -0.2327109987
+6
+Scanning combination 30/73: [444.5959] Energy = -115.7948867319
+C -0.4523419767 1.1433248985 0.4312609619
+O -0.3297367424 -0.2703713124 0.3672968611
+H -1.2550224066 1.4412934993 1.1092507555
+H -0.6281679753 1.5889676493 -0.5505325050
+H 0.4853414790 1.5339375116 0.8225717547
+H -0.9553757901 -0.5965723000 -0.2769781572
+6
+Scanning combination 31/73: [449.5959] Energy = -115.7947664511
+C -0.4515904788 1.1434364864 0.4310860271
+O -0.3330138153 -0.2709355759 0.3703169240
+H -1.2435860327 1.4422320698 1.1208598117
+H -0.6453465090 1.5851289339 -0.5490102216
+H 0.4919727872 1.5376119588 0.8049862097
+H -0.9132057579 -0.5897202421 -0.3183739991
+6
+Scanning combination 32/73: [454.5959] Energy = -115.7946419467
+C -0.4507430903 1.1435621786 0.4309296518
+O -0.3365461789 -0.2714960054 0.3731041805
+H -1.2319166128 1.4429842632 1.1323589931
+H -0.6625856079 1.5814950224 -0.5470148912
+H 0.4983381659 1.5413662276 0.7874002547
+H -0.8680329073 -0.5831953530 -0.3566586419
+6
+Scanning combination 33/73: [459.5959] Energy = -115.7945223892
+C -0.4498037928 1.1436972525 0.4307872097
+O -0.3403159745 -0.2720411125 0.3756479531
+H -1.2200516912 1.4434859874 1.1437329365
+H -0.6798973578 1.5781474149 -0.5445143209
+H 0.5044503435 1.5451539136 0.7697944471
+H -0.8200563290 -0.5770947021 -0.3916048741
+6
+Scanning combination 34/73: [464.5959] Energy = -115.7944167799
+C -0.4487754083 1.1438349490 0.4306538104
+O -0.3443041745 -0.2725609615 0.3779393140
+H -1.2080230473 1.4436542579 1.1549704425
+H -0.6972843215 1.5751341718 -0.5414853969
+H 0.5103170775 1.5489348004 0.7521552708
+H -0.7695178354 -0.5714203092 -0.4230111269
+6
+Scanning combination 35/73: [469.5959] Energy = -115.7943332069
+C -0.4476647508 1.1439660414 0.4305240025
+O -0.3484881424 -0.2730448851 0.3799707400
+H -1.1958520223 1.4434155900 1.1660675424
+H -0.7147371845 1.5724729122 -0.5379154700
+H 0.5159432203 1.5526569793 0.7344752664
+H -0.7166883353 -0.5661237657 -0.4506942394
+6
+Scanning combination 36/73: [474.5959] Energy = -115.7942780859
+C -0.4464848668 1.1440811099 0.4303936909
+O -0.3528409995 -0.2734828996 0.3817348205
+H -1.1835465289 1.4427365552 1.1770276791
+H -0.7322321306 1.5701594036 -0.5338029204
+H 0.5213342177 1.5562480865 0.7167522577
+H -0.6618603413 -0.5611412734 -0.4744906960
+6
+Scanning combination 37/73: [479.5959] Energy = -115.7942556451
+C -0.4452552505 1.1441717050 0.4302607610
+O -0.3573319006 -0.2738663187 0.3832231948
+H -1.1710990200 1.4416371691 1.1878626030
+H -0.7497309598 1.5681819244 -0.5291546811
+H 0.5264968719 1.5596169297 0.6989938874
+H -0.6053436935 -0.5564271151 -0.4942550575
+6
+Scanning combination 38/73: [484.5959] Energy = -115.7942675434
+C -0.4440009274 1.1442324106 0.4301243540
+O -0.3619265288 -0.2741889451 0.3844263023
+H -1.1584851576 1.4401846278 1.1985946636
+H -0.7671816474 1.5665374688 -0.5239840706
+H 0.5314370760 1.5626631365 0.6812252200
+H -0.5474671334 -0.5519789369 -0.5098594316
+6
+Scanning combination 39/73: [489.5959] Energy = -115.7943120520
+C -0.4414654430 1.1452945363 0.4414790719
+O -0.3411925309 -0.2717992851 0.3919464311
+H -1.1313323900 1.4256544246 1.2373502518
+H -0.8102851980 1.5626455766 -0.4981957280
+H 0.5349038332 1.5823937511 0.6554346997
+H -0.4791548827 -0.5458408130 -0.5120968922
+6
+Scanning combination 40/73: [494.5959] Energy = -115.7943870779
+C -0.4402969753 1.1453076367 0.4412713945
+O -0.3458406158 -0.2720516653 0.3926529286
+H -1.1179122108 1.4239065101 1.2477718339
+H -0.8270621424 1.5616024257 -0.4917303393
+H 0.5389386919 1.5845294647 0.6380529668
+H -0.4199815414 -0.5413357787 -0.5203410628
+6
+Scanning combination 41/73: [499.5959] Energy = -115.7944860466
+C -0.4391685326 1.1453114592 0.4410703119
+O -0.3504991852 -0.2722662193 0.3930514962
+H -1.1042484498 1.4221138439 1.2581238760
+H -0.8436663436 1.5609289891 -0.4848059180
+H 0.5427657887 1.5862450498 0.6207806899
+H -0.3603734259 -0.5372254033 -0.5242752903
+6
+Scanning combination 42/73: [504.5959] Energy = -115.7946004331
+C -0.4383956151 1.1453194072 0.4406803698
+O -0.3549567467 -0.2724161593 0.3931613917
+H -1.0891267087 1.4203906719 1.2694000810
+H -0.8589551043 1.5614139565 -0.4778447824
+H 0.5462326906 1.5868470979 0.6048971346
+H -0.3021326161 -0.5343041015 -0.5237269154
+6
+Scanning combination 43/73: [509.5959] Energy = -115.7947236028
+C -0.4374258051 1.1453132184 0.4404605531
+O -0.3595266175 -0.2725300166 0.3929290128
+H -1.0747241043 1.4185234691 1.2798096371
+H -0.8749808305 1.5617176051 -0.4700597090
+H 0.5496062399 1.5877360707 0.5882774761
+H -0.2429058890 -0.5317486317 -0.5189942993
+6
+Scanning combination 44/73: [514.5959] Energy = -115.7948452441
+C -0.4367159532 1.1453162927 0.4401510084
+O -0.3639100018 -0.2726043618 0.3924051875
+H -1.0592242068 1.4168027452 1.2907616859
+H -0.8901083599 1.5628127576 -0.4622000738
+H 0.5526446375 1.5879095512 0.5725598216
+H -0.1852018379 -0.5301531625 -0.5100857281
+6
+Scanning combination 45/73: [519.5959] Energy = -115.7949575216
+C -0.4174326433 1.1473529861 0.4186641923
+O -0.3843973889 -0.2727504372 0.4122582402
+H -0.9960580308 1.4575947925 1.2865400623
+H -0.9035550172 1.5491504452 -0.4740215754
+H 0.5866234424 1.5702124423 0.4927776137
+H -0.1734415450 -0.5615132121 -0.4738966602
+6
+Scanning combination 46/73: [524.5959] Energy = -115.7950537472
+C -0.4174460533 1.1472953191 0.4181721243
+O -0.3883021275 -0.2727119070 0.4113390580
+H -0.9776184240 1.4567869524 1.2981495752
+H -0.9156525630 1.5516104141 -0.4664835626
+H 0.5885422404 1.5685662868 0.4794211376
+H -0.1195665102 -0.5614435958 -0.4592351057
+6
+Scanning combination 47/73: [529.5959] Energy = -115.7951286126
+C -0.4398849300 1.1261238203 0.4128206034
+O -0.3871461760 -0.2930661102 0.4109730726
+H -0.9616111760 1.4279630380 1.3185615111
+H -0.9905265675 1.5163957090 -0.4467090716
+H 0.5593402563 1.5678157811 0.4222363947
+H -0.0807847592 -0.5805841760 -0.4476503634
+6
+Scanning combination 48/73: [534.5959] Energy = -115.7951739277
+C -0.4399643015 1.1261108792 0.4125494427
+O -0.3909039386 -0.2931302892 0.4095893336
+H -0.9427612050 1.4278747007 1.3288591790
+H -1.0022820771 1.5188089482 -0.4381999350
+H 0.5604369511 1.5656782096 0.4083108433
+H -0.0283868507 -0.5795986554 -0.4273378168
+6
+Scanning combination 49/73: [539.5959] Energy = -115.7951928532
+C -0.4395287470 1.1261208027 0.4126595240
+O -0.3948431658 -0.2932207198 0.4077879370
+H -0.9260896491 1.4278964857 1.3376512443
+H -1.0157414289 1.5202498662 -0.4280584047
+H 0.5613614345 1.5642481860 0.3918527728
+H 0.0248100449 -0.5783142616 -0.4025332215
+6
+Scanning combination 50/73: [544.5959] Energy = -115.7951807368
+C -0.4390963075 1.1261298469 0.4129487593
+O -0.3986725887 -0.2933503439 0.4056654478
+H -0.9093681685 1.4286395991 1.3461188985
+H -1.0288773625 1.5210032845 -0.4178588371
+H 0.5619131904 1.5629264298 0.3750790020
+H 0.0763006245 -0.5765394129 -0.3741849022
+6
+Scanning combination 51/73: [549.5959] Energy = -115.7951380616
+C -0.4389111095 1.1261377326 0.4132755905
+O -0.4022423179 -0.2934918520 0.4033030474
+H -0.8918025532 1.4298653386 1.3546968261
+H -1.0410396923 1.5218375576 -0.4080109621
+H 0.5621884511 1.5611003365 0.3588922667
+H 0.1250741450 -0.5746212733 -0.3428223115
+6
+Scanning combination 52/73: [554.5959] Energy = -115.7950679678
+C -0.4387899647 1.1261459885 0.4136973057
+O -0.4056250998 -0.2936341007 0.4006820486
+H -0.8741041959 1.4314243765 1.3630180214
+H -1.0529376665 1.5226097196 -0.3980247655
+H 0.5621572642 1.5590107876 0.3425448936
+H 0.1715530197 -0.5727035227 -0.3082067916
+6
+Scanning combination 53/73: [559.5959] Energy = -115.7949678449
+C -0.4393567279 1.1261366945 0.4138998489
+O -0.4085190481 -0.2937663191 0.3980231716
+H -0.8533756652 1.4330774639 1.3723225470
+H -1.0624379083 1.5240446238 -0.3898274893
+H 0.5618158860 1.5562763663 0.3292393366
+H 0.2133522862 -0.5708477747 -0.2726147216
+6
+Scanning combination 54/73: [564.5959] Energy = -115.7948601523
+C -0.4391060882 1.1261519296 0.4146177589
+O -0.4115921215 -0.2938972935 0.3948316132
+H -0.8368694660 1.4351247333 1.3795324723
+H -1.0748602863 1.5245677331 -0.3786698808
+H 0.5611694185 1.5539537274 0.3114576844
+H 0.2557042882 -0.5691982233 -0.2310984922
+6
+Scanning combination 55/73: [569.5959] Energy = -115.7947428439
+C -0.4386179628 1.1261927090 0.4155909335
+O -0.4145696601 -0.2940636318 0.3912865465
+H -0.8212115227 1.4378093472 1.3860356753
+H -1.0877964570 1.5239965522 -0.3668434012
+H 0.5599385311 1.5524490310 0.2926699174
+H 0.2956566323 -0.5676527476 -0.1859690608
+6
+Scanning combination 56/73: [574.5959] Energy = -115.7946185588
+C -0.4386191059 1.1262188024 0.4163546981
+O -0.4170910900 -0.2941699601 0.3877189275
+H -0.8033173700 1.4401526582 1.3932262988
+H -1.0992892821 1.5240937166 -0.3560467938
+H 0.5583725653 1.5506322755 0.2761259886
+H 0.3308550835 -0.5668997401 -0.1398877999
+6
+Scanning combination 57/73: [579.5959] Energy = -115.7945036088
+C -0.4380906821 1.1262822427 0.4174591321
+O -0.4195795089 -0.2942773540 0.3837187460
+H -0.7877298932 1.4429092344 1.3992896863
+H -1.1123916689 1.5229495308 -0.3435081565
+H 0.5560678969 1.5499293113 0.2573155432
+H 0.3638743847 -0.5668605409 -0.0893484817
+6
+Scanning combination 58/73: [584.5959] Energy = -115.7943997912
+C -0.4381581781 1.1262983813 0.4182805337
+O -0.4215741280 -0.2943027866 0.3798049141
+H -0.7696157833 1.4450669513 1.4060489787
+H -1.1237095410 1.5226983511 -0.3323470636
+H 0.5536569182 1.5486862846 0.2412902812
+H 0.3919520250 -0.5673126930 -0.0389107256
+6
+Scanning combination 59/73: [589.5959] Energy = -115.7943227235
+C -0.4433155475 1.1254530960 0.4262682012
+O -0.4225787401 -0.2952711754 0.3868231211
+H -0.7142483186 1.4487939691 1.4312204145
+H -1.1802207895 1.5126006136 -0.2789564401
+H 0.5311189633 1.5532268761 0.1800109987
+H 0.4019395783 -0.5657531362 -0.0113573491
+6
+Scanning combination 60/73: [594.5959] Energy = -115.7942726237
+C -0.4391211010 1.1226339451 0.4346952411
+O -0.4256523002 -0.2981190637 0.3900638907
+H -0.6905596219 1.4491859494 1.4440136984
+H -1.1884029660 1.5102652866 -0.2567417556
+H 0.5312679083 1.5472304654 0.1680638917
+H 0.4225732514 -0.5731217492 0.0489892748
+6
+Scanning combination 61/73: [599.5959] Energy = -115.7942542479
+C -0.4346441679 1.1325532533 0.4374458995
+O -0.4343281927 -0.2880596084 0.3856235250
+H -0.6685849077 1.4615472560 1.4504958389
+H -1.1906773030 1.5255099908 -0.2431104657
+H 0.5348174142 1.5497280581 0.1561510691
+H 0.4333807846 -0.5712270534 0.1057648861
+6
+Scanning combination 62/73: [604.5959] Energy = -115.7942716561
+C -0.4341524952 1.1325075226 0.4385233527
+O -0.4355981429 -0.2878551070 0.3810994329
+H -0.6523962950 1.4629016261 1.4549259312
+H -1.2026007434 1.5228608693 -0.2290928091
+H 0.5292927109 1.5507699388 0.1389451683
+H 0.4489383800 -0.5736751209 0.1634909525
+6
+Scanning combination 63/73: [609.5959] Energy = -115.7943219024
+C -0.4336940072 1.1324367609 0.4395696197
+O -0.4365717944 -0.2876075073 0.3765315084
+H -0.6361012303 1.4639176990 1.4591705055
+H -1.2143256874 1.5199923529 -0.2149587243
+H 0.5233569708 1.5520992444 0.1220648422
+H 0.4602946333 -0.5762387198 0.2220278503
+6
+Scanning combination 64/73: [614.5959] Energy = -115.7944012224
+C -0.4332729601 1.1323449417 0.4405676230
+O -0.4372366783 -0.2873115537 0.3719467130
+H -0.6197483766 1.4645093179 1.4632320928
+H -1.2258824303 1.5169967450 -0.2006605777
+H 0.5170109882 1.5537376388 0.1055006666
+H 0.4673804984 -0.5790764227 0.2811103948
+6
+Scanning combination 65/73: [619.5959] Energy = -115.7945036411
+C -0.4328931322 1.1322396801 0.4415082683
+O -0.4375848105 -0.2869730183 0.3673692151
+H -0.6033669274 1.4646895815 1.4671007299
+H -1.2372877582 1.5139317342 -0.1861738175
+H 0.5102567519 1.5557186839 0.0892573687
+H 0.4701582718 -0.5822917002 0.3404440296
+6
+Scanning combination 66/73: [624.5959] Energy = -115.7946213763
+C -0.4325600421 1.1321299860 0.4423872030
+O -0.4376090205 -0.2866002692 0.3628216761
+H -0.5869824105 1.4645173807 1.4707606494
+H -1.2485521159 1.5108406821 -0.1714848158
+H 0.5030999637 1.5580572483 0.0733382148
+H 0.4686101719 -0.5859762135 0.3997198053
+6
+Scanning combination 67/73: [629.5959] Energy = -115.7947456959
+C -0.4322798315 1.1320242423 0.4432030618
+O -0.4373046930 -0.2862029780 0.3583261146
+H -0.5706163682 1.4640713500 1.4741912275
+H -1.2596788578 1.5077596524 -0.1565879665
+H 0.4955524595 1.5607369607 0.0577420335
+H 0.4627491837 -0.5901746717 0.4586207122
+6
+Scanning combination 68/73: [634.5959] Energy = -115.7948676679
+C -0.4320583929 1.1319287050 0.4439553248
+O -0.4366714366 -0.2857915556 0.3539044919
+H -0.5542840152 1.4634217673 1.4773694207
+H -1.2706640707 1.5047271031 -0.1414818408
+H 0.4876359226 1.5637021416 0.0424636025
+H 0.4526289293 -0.5948494355 0.5168312009
+6
+Scanning combination 69/73: [639.5959] Energy = -115.7949788837
+C -0.4319008833 1.1318467843 0.4446425755
+O -0.4357133704 -0.2853772771 0.3495784373
+H -0.5379965537 1.4626128420 1.4802728554
+H -1.2814999925 1.5017939888 -0.1261629109
+H 0.4793805816 1.5668618634 0.0274943200
+H 0.4383494477 -0.5998664133 0.5740523061
+6
+Scanning combination 70/73: [644.5959] Energy = -115.7950723094
+C -0.4318033961 1.1317812617 0.4452595258
+O -0.4344277538 -0.2849782355 0.3453658931
+H -0.5218935118 1.4616996863 1.4828569536
+H -1.2922371963 1.4989628919 -0.1105678899
+H 0.4707592057 1.5701660654 0.0127404050
+H 0.4200380215 -0.6049792178 0.6301373244
+6
+Scanning combination 71/73: [649.5959] Energy = -115.7951370591
+C -0.4322688606 1.1317138090 0.4457775229
+O -0.4328012807 -0.2846419946 0.3414301383
+H -0.5038418943 1.4607850918 1.4852215561
+H -1.3017130088 1.4973692387 -0.0964484611
+H 0.4628820094 1.5722496571 -0.0001416180
+H 0.3990703138 -0.6090876414 0.6828314299
+6
+Scanning combination 72/73: [654.5959] Energy = -115.7951799332
+C -0.4322798051 1.1316708428 0.4462381879
+O -0.4309186405 -0.2842752939 0.3374947044
+H -0.4880476925 1.4593719510 1.4871970961
+H -1.3122155796 1.4951919013 -0.0801400488
+H 0.4537299581 1.5754125615 -0.0145079295
+H 0.3731798331 -0.6139683786 0.7358879569
+6
+Scanning combination 73/73: [659.5959] Energy = -115.7951874762
+C -0.4328620797 1.1316287224 0.4466423335
+O -0.4287429553 -0.2839845324 0.3338469986
+H -0.4701561878 1.4580544814 1.4888793792
+H -1.3214287329 1.4941450009 -0.0655112300
+H 0.4454166557 1.5774122320 -0.0269252844
+H 0.3452204544 -0.6177167581 0.7850750119
diff --git a/example/scan/sd/dimethyl_peroxide_torsion.inp b/example/scan/sd/dimethyl_peroxide_torsion.inp
new file mode 100644
index 0000000..27a0923
--- /dev/null
+++ b/example/scan/sd/dimethyl_peroxide_torsion.inp
@@ -0,0 +1,16 @@
+#model=aimnet2nse
+#scan(method=sd,mode=relaxed)
+#device=gpu0
+
+C -0.38846526 -0.54120852 0.47889724
+O -0.43299775 -0.36385918 -0.93087360
+O 0.57946000 0.64373500 -1.22768354
+C 1.45974812 0.03203524 -2.16138925
+H 0.59947954 -0.89956469 0.78229810
+H -1.13763115 -1.28584057 0.75935167
+H -0.61851510 0.40189440 0.98297169
+H 2.23953829 0.75053877 -2.42607962
+H 1.92682619 -0.85102187 -1.71579499
+H 0.91182580 -0.24730864 -3.06593618
+
+S 1 2 3 4 5.0 72
diff --git a/example/scan/sd/dimethyl_peroxide_torsion.out b/example/scan/sd/dimethyl_peroxide_torsion.out
new file mode 100644
index 0000000..07ad4f6
--- /dev/null
+++ b/example/scan/sd/dimethyl_peroxide_torsion.out
@@ -0,0 +1,3288 @@
+
+**********************************************************************
+* *
+* M A P L E *
+* *
+* MAchine-learning Potential for Landscape Exploration *
+* *
+* *
+* © 2025 University of Pittsburgh. All rights reserved. *
+* Licensed under CC BY 4.0 for academic use. *
+* *
+* Principal Developer: Xujian Wang *
+* *
+**********************************************************************
+
+
+Parsing # commands...
+Global parameter: model = aimnet2nse
+Task set to 'scan'
+Global parameter: device = gpu0
+Parsed configuration:
+----------------------------------------
+Task: scan
+model : aimnet2nse
+method : sd
+mode : relaxed
+device : gpu0
+
+ Coordinates
+**********************************************************************
+
+Group 1 (inline)
+--------------------
+1 C -0.388465 -0.541209 0.478897
+2 O -0.432998 -0.363859 -0.930874
+3 O 0.579460 0.643735 -1.227684
+4 C 1.459748 0.032035 -2.161389
+5 H 0.599480 -0.899565 0.782298
+6 H -1.137631 -1.285841 0.759352
+7 H -0.618515 0.401894 0.982972
+8 H 2.239538 0.750539 -2.426080
+9 H 1.926826 -0.851022 -1.715795
+10 H 0.911826 -0.247309 -3.065936
+
+======================================================================
+ Constraints and Restraints Summary
+======================================================================
+Scan coordinates: 1
+======================================================================
+
+----------------------------------------------------------------------
+ Scanning combination 1/73: [123.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3735 -0.5293 0.4800
+1 O -0.4196 -0.3569 -0.9240
+2 O 0.5771 0.6274 -1.2289
+3 C 1.4501 0.0155 -2.1597
+4 H 0.6044 -0.8944 0.7989
+5 H -1.1357 -1.2714 0.7052
+6 H -0.6082 0.4042 0.9918
+7 H 2.1992 0.7689 -2.3917
+8 H 1.9310 -0.8639 -1.7278
+9 H 0.9144 -0.2606 -3.0681
+
+
+Energy: -230.304260 Convergence criteria Is converged
+Maximum Force: 0.001128 0.002850 Yes
+RMS Force: 0.000436 0.001900 Yes
+Maximum Displacement: 0.000413 0.003150 Yes
+RMS Displacement: 0.000145 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 2/73: [128.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3840 -0.5279 0.4877
+1 O -0.3860 -0.3910 -0.9197
+2 O 0.6086 0.6059 -1.1997
+3 C 1.4530 0.0207 -2.1714
+4 H 0.5862 -0.8881 0.8362
+5 H -1.1537 -1.2634 0.7094
+6 H -0.6274 0.4180 0.9752
+7 H 2.1944 0.7802 -2.4076
+8 H 1.9448 -0.8665 -1.7673
+9 H 0.8940 -0.2406 -3.0719
+
+
+Energy: -230.304523 Convergence criteria Is converged
+Maximum Force: 0.002364 0.002850 Yes
+RMS Force: 0.001151 0.001900 Yes
+Maximum Displacement: 0.000632 0.003150 Yes
+RMS Displacement: 0.000313 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 3/73: [133.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3950 -0.5272 0.4995
+1 O -0.3497 -0.4247 -0.9093
+2 O 0.6430 0.5793 -1.1737
+3 C 1.4584 0.0248 -2.1860
+4 H 0.5630 -0.8803 0.8861
+5 H -1.1735 -1.2548 0.7143
+6 H -0.6518 0.4306 0.9543
+7 H 2.1896 0.7928 -2.4252
+8 H 1.9638 -0.8707 -1.8194
+9 H 0.8723 -0.2139 -3.0748
+
+
+Energy: -230.304596 Convergence criteria Is converged
+Maximum Force: 0.002312 0.002850 Yes
+RMS Force: 0.001087 0.001900 Yes
+Maximum Displacement: 0.000592 0.003150 Yes
+RMS Displacement: 0.000273 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 4/73: [138.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4055 -0.5261 0.5113
+1 O -0.3127 -0.4585 -0.8967
+2 O 0.6786 0.5512 -1.1489
+3 C 1.4635 0.0283 -2.2006
+4 H 0.5380 -0.8697 0.9394
+5 H -1.1925 -1.2470 0.7174
+6 H -0.6770 0.4427 0.9327
+7 H 2.1844 0.8056 -2.4407
+8 H 1.9822 -0.8757 -1.8761
+9 H 0.8507 -0.1861 -3.0772
+
+
+Energy: -230.304652 Convergence criteria Is converged
+Maximum Force: 0.002335 0.002850 Yes
+RMS Force: 0.001087 0.001900 Yes
+Maximum Displacement: 0.000605 0.003150 Yes
+RMS Displacement: 0.000273 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 5/73: [143.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4154 -0.5247 0.5224
+1 O -0.2752 -0.4924 -0.8824
+2 O 0.7151 0.5219 -1.1251
+3 C 1.4680 0.0315 -2.2145
+4 H 0.5121 -0.8563 0.9924
+5 H -1.2098 -1.2401 0.7191
+6 H -0.7018 0.4541 0.9092
+7 H 2.1793 0.8178 -2.4540
+8 H 1.9981 -0.8804 -1.9343
+9 H 0.8287 -0.1576 -3.0778
+
+
+Energy: -230.304684 Convergence criteria Is converged
+Maximum Force: 0.002258 0.002850 Yes
+RMS Force: 0.001021 0.001900 Yes
+Maximum Displacement: 0.000591 0.003150 Yes
+RMS Displacement: 0.000260 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 6/73: [148.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4247 -0.5230 0.5321
+1 O -0.2374 -0.5264 -0.8674
+2 O 0.7521 0.4921 -1.1016
+3 C 1.4715 0.0347 -2.2272
+4 H 0.4860 -0.8409 1.0426
+5 H -1.2255 -1.2341 0.7198
+6 H -0.7254 0.4650 0.8843
+7 H 2.1745 0.8292 -2.4652
+8 H 2.0106 -0.8844 -1.9914
+9 H 0.8064 -0.1293 -3.0765
+
+
+Energy: -230.304672 Convergence criteria Is converged
+Maximum Force: 0.002775 0.002850 Yes
+RMS Force: 0.001194 0.001900 Yes
+Maximum Displacement: 0.000758 0.003150 Yes
+RMS Displacement: 0.000327 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 7/73: [153.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4338 -0.5209 0.5410
+1 O -0.1995 -0.5601 -0.8509
+2 O 0.7896 0.4615 -1.0793
+3 C 1.4743 0.0380 -2.2394
+4 H 0.4592 -0.8237 1.0903
+5 H -1.2394 -1.2288 0.7197
+6 H -0.7475 0.4749 0.8573
+7 H 2.1698 0.8398 -2.4747
+8 H 2.0204 -0.8871 -2.0478
+9 H 0.7839 -0.1011 -3.0725
+
+
+Energy: -230.304652 Convergence criteria Is converged
+Maximum Force: 0.002577 0.002850 Yes
+RMS Force: 0.001105 0.001900 Yes
+Maximum Displacement: 0.000710 0.003150 Yes
+RMS Displacement: 0.000304 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 8/73: [158.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4422 -0.5186 0.5486
+1 O -0.1614 -0.5937 -0.8335
+2 O 0.8275 0.4302 -1.0576
+3 C 1.4762 0.0412 -2.2503
+4 H 0.4319 -0.8049 1.1354
+5 H -1.2521 -1.2238 0.7186
+6 H -0.7680 0.4840 0.8283
+7 H 2.1649 0.8498 -2.4826
+8 H 2.0276 -0.8887 -2.1033
+9 H 0.7611 -0.0733 -3.0658
+
+
+Energy: -230.304632 Convergence criteria Is converged
+Maximum Force: 0.002298 0.002850 Yes
+RMS Force: 0.000993 0.001900 Yes
+Maximum Displacement: 0.000639 0.003150 Yes
+RMS Displacement: 0.000273 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 9/73: [163.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4497 -0.5162 0.5545
+1 O -0.1230 -0.6273 -0.8153
+2 O 0.8659 0.3984 -1.0363
+3 C 1.4772 0.0444 -2.2596
+4 H 0.4044 -0.7847 1.1779
+5 H -1.2634 -1.2190 0.7161
+6 H -0.7866 0.4923 0.7968
+7 H 2.1595 0.8593 -2.4888
+8 H 2.0321 -0.8893 -2.1576
+9 H 0.7376 -0.0457 -3.0560
+
+
+Energy: -230.304615 Convergence criteria Is converged
+Maximum Force: 0.001993 0.002850 Yes
+RMS Force: 0.000887 0.001900 Yes
+Maximum Displacement: 0.000558 0.003150 Yes
+RMS Displacement: 0.000243 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 10/73: [168.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4562 -0.5136 0.5588
+1 O -0.0843 -0.6609 -0.7962
+2 O 0.9045 0.3659 -1.0155
+3 C 1.4772 0.0474 -2.2672
+4 H 0.3767 -0.7627 1.2179
+5 H -1.2734 -1.2142 0.7123
+6 H -0.8033 0.4998 0.7626
+7 H 2.1534 0.8682 -2.4932
+8 H 2.0339 -0.8892 -2.2110
+9 H 0.7135 -0.0184 -3.0427
+
+
+Energy: -230.304601 Convergence criteria Is converged
+Maximum Force: 0.001662 0.002850 Yes
+RMS Force: 0.000787 0.001900 Yes
+Maximum Displacement: 0.000467 0.003150 Yes
+RMS Displacement: 0.000215 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 11/73: [173.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4616 -0.5110 0.5615
+1 O -0.0454 -0.6943 -0.7764
+2 O 0.9435 0.3329 -0.9952
+3 C 1.4763 0.0501 -2.2731
+4 H 0.3488 -0.7389 1.2553
+5 H -1.2819 -1.2097 0.7070
+6 H -0.8179 0.5063 0.7257
+7 H 2.1468 0.8766 -2.4957
+8 H 2.0328 -0.8881 -2.2634
+9 H 0.6889 0.0087 -3.0261
+
+
+Energy: -230.304591 Convergence criteria Is converged
+Maximum Force: 0.001279 0.002850 Yes
+RMS Force: 0.000682 0.001900 Yes
+Maximum Displacement: 0.000366 0.003150 Yes
+RMS Displacement: 0.000185 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 12/73: [178.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4661 -0.5082 0.5624
+1 O -0.0065 -0.7275 -0.7560
+2 O 0.9827 0.2994 -0.9755
+3 C 1.4743 0.0528 -2.2773
+4 H 0.3210 -0.7136 1.2893
+5 H -1.2889 -1.2055 0.7003
+6 H -0.8303 0.5117 0.6862
+7 H 2.1397 0.8844 -2.4963
+8 H 2.0285 -0.8861 -2.3138
+9 H 0.6637 0.0352 -3.0059
+
+
+Energy: -230.304576 Convergence criteria Is converged
+Maximum Force: 0.001139 0.002850 Yes
+RMS Force: 0.000572 0.001900 Yes
+Maximum Displacement: 0.000311 0.003150 Yes
+RMS Displacement: 0.000153 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 13/73: [183.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4695 -0.5052 0.5613
+1 O 0.0324 -0.7603 -0.7351
+2 O 1.0217 0.2658 -0.9562
+3 C 1.4712 0.0554 -2.2796
+4 H 0.2939 -0.6868 1.3188
+5 H -1.2943 -1.2015 0.6924
+6 H -0.8402 0.5163 0.6440
+7 H 2.1322 0.8914 -2.4950
+8 H 2.0207 -0.8832 -2.3613
+9 H 0.6380 0.0611 -2.9820
+
+
+Energy: -230.304547 Convergence criteria Is converged
+Maximum Force: 0.001183 0.002850 Yes
+RMS Force: 0.000491 0.001900 Yes
+Maximum Displacement: 0.000317 0.003150 Yes
+RMS Displacement: 0.000128 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 14/73: [188.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4720 -0.5022 0.5581
+1 O 0.0710 -0.7928 -0.7140
+2 O 1.0606 0.2322 -0.9374
+3 C 1.4669 0.0581 -2.2799
+4 H 0.2677 -0.6587 1.3440
+5 H -1.2982 -1.1978 0.6834
+6 H -0.8477 0.5197 0.5990
+7 H 2.1243 0.8978 -2.4921
+8 H 2.0096 -0.8794 -2.4057
+9 H 0.6118 0.0864 -2.9544
+
+
+Energy: -230.304506 Convergence criteria Is converged
+Maximum Force: 0.001208 0.002850 Yes
+RMS Force: 0.000485 0.001900 Yes
+Maximum Displacement: 0.000320 0.003150 Yes
+RMS Displacement: 0.000121 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 15/73: [193.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4735 -0.4990 0.5530
+1 O 0.1095 -0.8249 -0.6925
+2 O 1.0993 0.1984 -0.9192
+3 C 1.4616 0.0608 -2.2783
+4 H 0.2422 -0.6295 1.3651
+5 H -1.3007 -1.1942 0.6733
+6 H -0.8528 0.5221 0.5517
+7 H 2.1161 0.9034 -2.4876
+8 H 1.9954 -0.8747 -2.4472
+9 H 0.5853 0.1110 -2.9234
+
+
+Energy: -230.304462 Convergence criteria Is converged
+Maximum Force: 0.001208 0.002850 Yes
+RMS Force: 0.000556 0.001900 Yes
+Maximum Displacement: 0.000317 0.003150 Yes
+RMS Displacement: 0.000138 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 16/73: [198.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4741 -0.4957 0.5460
+1 O 0.1475 -0.8564 -0.6707
+2 O 1.1377 0.1647 -0.9017
+3 C 1.4552 0.0635 -2.2750
+4 H 0.2171 -0.5992 1.3825
+5 H -1.3020 -1.1909 0.6625
+6 H -0.8560 0.5233 0.5026
+7 H 2.1076 0.9084 -2.4817
+8 H 1.9784 -0.8691 -2.4863
+9 H 0.5589 0.1350 -2.8895
+
+
+Energy: -230.304425 Convergence criteria Is converged
+Maximum Force: 0.001216 0.002850 Yes
+RMS Force: 0.000661 0.001900 Yes
+Maximum Displacement: 0.000336 0.003150 Yes
+RMS Displacement: 0.000167 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 17/73: [203.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4739 -0.4922 0.5376
+1 O 0.1851 -0.8872 -0.6483
+2 O 1.1757 0.1310 -0.8851
+3 C 1.4478 0.0662 -2.2702
+4 H 0.1925 -0.5682 1.3966
+5 H -1.3020 -1.1877 0.6508
+6 H -0.8573 0.5235 0.4526
+7 H 2.0989 0.9127 -2.4746
+8 H 1.9590 -0.8627 -2.5230
+9 H 0.5329 0.1582 -2.8535
+
+
+Energy: -230.304394 Convergence criteria Is converged
+Maximum Force: 0.001579 0.002850 Yes
+RMS Force: 0.000767 0.001900 Yes
+Maximum Displacement: 0.000437 0.003150 Yes
+RMS Displacement: 0.000196 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 18/73: [208.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4731 -0.4886 0.5278
+1 O 0.2221 -0.9172 -0.6255
+2 O 1.2133 0.0973 -0.8695
+3 C 1.4397 0.0688 -2.2642
+4 H 0.1684 -0.5366 1.4075
+5 H -1.3011 -1.1847 0.6386
+6 H -0.8572 0.5226 0.4021
+7 H 2.0900 0.9164 -2.4664
+8 H 1.9375 -0.8553 -2.5574
+9 H 0.5075 0.1805 -2.8161
+
+
+Energy: -230.304362 Convergence criteria Is converged
+Maximum Force: 0.001856 0.002850 Yes
+RMS Force: 0.000865 0.001900 Yes
+Maximum Displacement: 0.000514 0.003150 Yes
+RMS Displacement: 0.000222 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 19/73: [213.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4716 -0.4849 0.5168
+1 O 0.2585 -0.9463 -0.6020
+2 O 1.2505 0.0637 -0.8551
+3 C 1.4309 0.0714 -2.2570
+4 H 0.1448 -0.5044 1.4153
+5 H -1.2992 -1.1819 0.6257
+6 H -0.8559 0.5207 0.3516
+7 H 2.0810 0.9197 -2.4573
+8 H 1.9138 -0.8472 -2.5895
+9 H 0.4831 0.2022 -2.7775
+
+
+Energy: -230.304313 Convergence criteria Is converged
+Maximum Force: 0.002071 0.002850 Yes
+RMS Force: 0.000959 0.001900 Yes
+Maximum Displacement: 0.000572 0.003150 Yes
+RMS Displacement: 0.000247 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 20/73: [218.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4696 -0.4813 0.5050
+1 O 0.2942 -0.9745 -0.5778
+2 O 1.2873 0.0300 -0.8420
+3 C 1.4216 0.0739 -2.2489
+4 H 0.1217 -0.4716 1.4203
+5 H -1.2966 -1.1792 0.6124
+6 H -0.8535 0.5175 0.3011
+7 H 2.0718 0.9227 -2.4473
+8 H 1.8883 -0.8385 -2.6196
+9 H 0.4598 0.2233 -2.7377
+
+
+Energy: -230.304228 Convergence criteria Is converged
+Maximum Force: 0.002255 0.002850 Yes
+RMS Force: 0.001058 0.001900 Yes
+Maximum Displacement: 0.000620 0.003150 Yes
+RMS Displacement: 0.000271 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 21/73: [223.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4669 -0.4777 0.4924
+1 O 0.3293 -1.0017 -0.5528
+2 O 1.3236 -0.0037 -0.8303
+3 C 1.4121 0.0762 -2.2399
+4 H 0.0989 -0.4383 1.4228
+5 H -1.2935 -1.1766 0.5987
+6 H -0.8497 0.5129 0.2500
+7 H 2.0625 0.9254 -2.4368
+8 H 1.8610 -0.8291 -2.6479
+9 H 0.4373 0.2438 -2.6963
+
+
+Energy: -230.303910 Convergence criteria Is converged
+Maximum Force: 0.002373 0.002850 Yes
+RMS Force: 0.001152 0.001900 Yes
+Maximum Displacement: 0.000630 0.003150 Yes
+RMS Displacement: 0.000288 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 22/73: [228.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4635 -0.4743 0.4789
+1 O 0.3637 -1.0280 -0.5273
+2 O 1.3594 -0.0373 -0.8197
+3 C 1.4022 0.0782 -2.2297
+4 H 0.0764 -0.4043 1.4229
+5 H -1.2898 -1.1740 0.5843
+6 H -0.8440 0.5070 0.1973
+7 H 2.0528 0.9279 -2.4255
+8 H 1.8319 -0.8190 -2.6745
+9 H 0.4152 0.2638 -2.6520
+
+
+Energy: -230.303733 Convergence criteria Is converged
+Maximum Force: 0.002804 0.002850 Yes
+RMS Force: 0.001290 0.001900 Yes
+Maximum Displacement: 0.000708 0.003150 Yes
+RMS Displacement: 0.000323 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 23/73: [233.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4556 -0.4730 0.4611
+1 O 0.4005 -1.0578 -0.5039
+2 O 1.3971 -0.0711 -0.8046
+3 C 1.3919 0.0790 -2.2130
+4 H 0.0524 -0.3591 1.4203
+5 H -1.2827 -1.1712 0.5668
+6 H -0.8317 0.4938 0.1254
+7 H 2.0414 0.9287 -2.4102
+8 H 1.7917 -0.8095 -2.7050
+9 H 0.3893 0.2884 -2.5870
+
+
+Energy: -230.303689 Convergence criteria Is converged
+Maximum Force: 0.001728 0.002850 Yes
+RMS Force: 0.000795 0.001900 Yes
+Maximum Displacement: 0.000379 0.003150 Yes
+RMS Displacement: 0.000163 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 24/73: [238.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4531 -0.4693 0.4451
+1 O 0.4315 -1.0801 -0.4779
+2 O 1.4298 -0.1031 -0.7979
+3 C 1.3805 0.0829 -2.2017
+4 H 0.0353 -0.3295 1.4104
+5 H -1.2786 -1.1691 0.5545
+6 H -0.8258 0.4874 0.0790
+7 H 2.0332 0.9301 -2.4000
+8 H 1.7612 -0.7984 -2.7196
+9 H 0.3709 0.3056 -2.5471
+
+
+Energy: -230.303444 Convergence criteria Is converged
+Maximum Force: 0.002827 0.002850 Yes
+RMS Force: 0.001062 0.001900 Yes
+Maximum Displacement: 0.000573 0.003150 Yes
+RMS Displacement: 0.000226 0.002100 Yes
+
+SDCG converged at iteration 18 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 25/73: [243.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4439 -0.4677 0.4254
+1 O 0.4664 -1.1071 -0.4535
+2 O 1.4657 -0.1365 -0.7859
+3 C 1.3690 0.0833 -2.1831
+4 H 0.0137 -0.2849 1.3995
+5 H -1.2707 -1.1657 0.5349
+6 H -0.8102 0.4722 0.0104
+7 H 2.0202 0.9310 -2.3830
+8 H 1.7173 -0.7871 -2.7424
+9 H 0.3485 0.3265 -2.4820
+
+
+Energy: -230.303333 Convergence criteria Is converged
+Maximum Force: 0.001955 0.002850 Yes
+RMS Force: 0.000837 0.001900 Yes
+Maximum Displacement: 0.000425 0.003150 Yes
+RMS Displacement: 0.000171 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 26/73: [248.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4367 -0.4656 0.4044
+1 O 0.4983 -1.1307 -0.4291
+2 O 1.4986 -0.1682 -0.7769
+3 C 1.3564 0.0858 -2.1649
+4 H -0.0021 -0.2460 1.3813
+5 H -1.2631 -1.1633 0.5180
+6 H -0.7969 0.4585 -0.0503
+7 H 2.0095 0.9313 -2.3678
+8 H 1.6745 -0.7761 -2.7544
+9 H 0.3289 0.3456 -2.4245
+
+
+Energy: -230.303164 Convergence criteria Is converged
+Maximum Force: 0.001895 0.002850 Yes
+RMS Force: 0.000830 0.001900 Yes
+Maximum Displacement: 0.000409 0.003150 Yes
+RMS Displacement: 0.000170 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 27/73: [253.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4293 -0.4635 0.3833
+1 O 0.5290 -1.1526 -0.4039
+2 O 1.5304 -0.1996 -0.7699
+3 C 1.3436 0.0882 -2.1465
+4 H -0.0178 -0.2074 1.3613
+5 H -1.2553 -1.1610 0.5016
+6 H -0.7824 0.4430 -0.1111
+7 H 1.9991 0.9313 -2.3526
+8 H 1.6311 -0.7642 -2.7648
+9 H 0.3108 0.3642 -2.3656
+
+
+Energy: -230.302997 Convergence criteria Is converged
+Maximum Force: 0.001996 0.002850 Yes
+RMS Force: 0.000878 0.001900 Yes
+Maximum Displacement: 0.000429 0.003150 Yes
+RMS Displacement: 0.000179 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 28/73: [258.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4218 -0.4616 0.3621
+1 O 0.5582 -1.1725 -0.3780
+2 O 1.5610 -0.2307 -0.7651
+3 C 1.3312 0.0906 -2.1279
+4 H -0.0335 -0.1687 1.3394
+5 H -1.2473 -1.1590 0.4860
+6 H -0.7674 0.4252 -0.1710
+7 H 1.9894 0.9307 -2.3380
+8 H 1.5866 -0.7515 -2.7739
+9 H 0.2952 0.3825 -2.3060
+
+
+Energy: -230.302787 Convergence criteria Is converged
+Maximum Force: 0.002055 0.002850 Yes
+RMS Force: 0.000906 0.001900 Yes
+Maximum Displacement: 0.000441 0.003150 Yes
+RMS Displacement: 0.000185 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 29/73: [263.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4145 -0.4601 0.3419
+1 O 0.5859 -1.1901 -0.3509
+2 O 1.5902 -0.2617 -0.7629
+3 C 1.3195 0.0929 -2.1100
+4 H -0.0500 -0.1305 1.3168
+5 H -1.2393 -1.1574 0.4718
+6 H -0.7531 0.4054 -0.2280
+7 H 1.9806 0.9297 -2.3241
+8 H 1.5421 -0.7378 -2.7826
+9 H 0.2828 0.4007 -2.2480
+
+
+Energy: -230.302427 Convergence criteria Is converged
+Maximum Force: 0.002068 0.002850 Yes
+RMS Force: 0.000892 0.001900 Yes
+Maximum Displacement: 0.000446 0.003150 Yes
+RMS Displacement: 0.000182 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 30/73: [268.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4108 -0.4576 0.3271
+1 O 0.6095 -1.2007 -0.3206
+2 O 1.6149 -0.2923 -0.7683
+3 C 1.3096 0.0955 -2.0984
+4 H -0.0657 -0.1048 1.2998
+5 H -1.2340 -1.1562 0.4605
+6 H -0.7455 0.3929 -0.2650
+7 H 1.9738 0.9299 -2.3136
+8 H 1.5113 -0.7237 -2.7896
+9 H 0.2744 0.4139 -2.2115
+
+
+Energy: -230.301649 Convergence criteria Is converged
+Maximum Force: 0.002846 0.002850 Yes
+RMS Force: 0.001204 0.001900 Yes
+Maximum Displacement: 0.000561 0.003150 Yes
+RMS Displacement: 0.000274 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 31/73: [273.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4052 -0.4551 0.3131
+1 O 0.6333 -1.2110 -0.2898
+2 O 1.6398 -0.3236 -0.7740
+3 C 1.3003 0.0963 -2.0863
+4 H -0.0850 -0.0742 1.2836
+5 H -1.2268 -1.1555 0.4468
+6 H -0.7349 0.3772 -0.3056
+7 H 1.9662 0.9295 -2.3002
+8 H 1.4767 -0.7083 -2.8012
+9 H 0.2669 0.4269 -2.1692
+
+
+Energy: -230.300621 Convergence criteria Is converged
+Maximum Force: 0.002796 0.002850 Yes
+RMS Force: 0.001265 0.001900 Yes
+Maximum Displacement: 0.000597 0.003150 Yes
+RMS Displacement: 0.000298 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 32/73: [278.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3999 -0.4530 0.2996
+1 O 0.6560 -1.2193 -0.2591
+2 O 1.6629 -0.3543 -0.7812
+3 C 1.2915 0.0971 -2.0746
+4 H -0.1035 -0.0440 1.2665
+5 H -1.2190 -1.1560 0.4341
+6 H -0.7256 0.3609 -0.3440
+7 H 1.9600 0.9286 -2.2865
+8 H 1.4419 -0.6931 -2.8114
+9 H 0.2611 0.4403 -2.1291
+
+
+Energy: -230.299286 Convergence criteria Is converged
+Maximum Force: 0.002589 0.002850 Yes
+RMS Force: 0.001209 0.001900 Yes
+Maximum Displacement: 0.000577 0.003150 Yes
+RMS Displacement: 0.000285 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 33/73: [283.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3955 -0.4512 0.2875
+1 O 0.6771 -1.2249 -0.2283
+2 O 1.6836 -0.3844 -0.7904
+3 C 1.2838 0.0981 -2.0642
+4 H -0.1213 -0.0152 1.2493
+5 H -1.2108 -1.1582 0.4235
+6 H -0.7194 0.3438 -0.3788
+7 H 1.9565 0.9268 -2.2736
+8 H 1.4083 -0.6780 -2.8207
+9 H 0.2577 0.4549 -2.0928
+
+
+Energy: -230.297632 Convergence criteria Is converged
+Maximum Force: 0.002437 0.002850 Yes
+RMS Force: 0.001155 0.001900 Yes
+Maximum Displacement: 0.000534 0.003150 Yes
+RMS Displacement: 0.000268 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 34/73: [288.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3920 -0.4500 0.2771
+1 O 0.6967 -1.2278 -0.1976
+2 O 1.7020 -0.4139 -0.8016
+3 C 1.2774 0.0994 -2.0553
+4 H -0.1391 0.0127 1.2325
+5 H -1.2023 -1.1622 0.4157
+6 H -0.7160 0.3253 -0.4104
+7 H 1.9559 0.9241 -2.2618
+8 H 1.3757 -0.6629 -2.8299
+9 H 0.2572 0.4709 -2.0597
+
+
+Energy: -230.295691 Convergence criteria Is converged
+Maximum Force: 0.002317 0.002850 Yes
+RMS Force: 0.001132 0.001900 Yes
+Maximum Displacement: 0.000489 0.003150 Yes
+RMS Displacement: 0.000256 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 35/73: [293.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3895 -0.4494 0.2684
+1 O 0.7147 -1.2281 -0.1673
+2 O 1.7180 -0.4426 -0.8144
+3 C 1.2724 0.1010 -2.0478
+4 H -0.1572 0.0395 1.2162
+5 H -1.1937 -1.1677 0.4109
+6 H -0.7154 0.3053 -0.4391
+7 H 1.9582 0.9203 -2.2513
+8 H 1.3442 -0.6475 -2.8391
+9 H 0.2595 0.4885 -2.0295
+
+
+Energy: -230.293518 Convergence criteria Is converged
+Maximum Force: 0.002289 0.002850 Yes
+RMS Force: 0.001134 0.001900 Yes
+Maximum Displacement: 0.000472 0.003150 Yes
+RMS Displacement: 0.000250 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 36/73: [298.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3879 -0.4494 0.2612
+1 O 0.7313 -1.2258 -0.1376
+2 O 1.7314 -0.4706 -0.8286
+3 C 1.2686 0.1028 -2.0418
+4 H -0.1754 0.0654 1.2003
+5 H -1.1849 -1.1748 0.4090
+6 H -0.7175 0.2837 -0.4654
+7 H 1.9633 0.9155 -2.2423
+8 H 1.3138 -0.6319 -2.8482
+9 H 0.2645 0.5076 -2.0018
+
+
+Energy: -230.291177 Convergence criteria Is converged
+Maximum Force: 0.002340 0.002850 Yes
+RMS Force: 0.001163 0.001900 Yes
+Maximum Displacement: 0.000465 0.003150 Yes
+RMS Displacement: 0.000249 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 37/73: [303.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3873 -0.4499 0.2553
+1 O 0.7467 -1.2212 -0.1088
+2 O 1.7424 -0.4976 -0.8438
+3 C 1.2660 0.1049 -2.0369
+4 H -0.1935 0.0900 1.1847
+5 H -1.1759 -1.1831 0.4101
+6 H -0.7218 0.2605 -0.4898
+7 H 1.9710 0.9095 -2.2348
+8 H 1.2845 -0.6161 -2.8570
+9 H 0.2717 0.5284 -1.9758
+
+
+Energy: -230.288750 Convergence criteria Is converged
+Maximum Force: 0.002486 0.002850 Yes
+RMS Force: 0.001219 0.001900 Yes
+Maximum Displacement: 0.000484 0.003150 Yes
+RMS Displacement: 0.000255 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 38/73: [308.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3874 -0.4509 0.2503
+1 O 0.7609 -1.2145 -0.0814
+2 O 1.7509 -0.5237 -0.8596
+3 C 1.2644 0.1075 -2.0329
+4 H -0.2114 0.1136 1.1689
+5 H -1.1667 -1.1925 0.4141
+6 H -0.7281 0.2355 -0.5130
+7 H 1.9811 0.9024 -2.2288
+8 H 1.2561 -0.6001 -2.8651
+9 H 0.2811 0.5507 -1.9511
+
+
+Energy: -230.286328 Convergence criteria Is converged
+Maximum Force: 0.002723 0.002850 Yes
+RMS Force: 0.001299 0.001900 Yes
+Maximum Displacement: 0.000531 0.003150 Yes
+RMS Displacement: 0.000267 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 39/73: [313.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3805 -0.4305 0.2674
+1 O 0.7759 -1.1929 -0.0438
+2 O 1.7519 -0.5589 -0.8889
+3 C 1.2557 0.0886 -2.0508
+4 H -0.2397 0.0753 1.2268
+5 H -1.1819 -1.1646 0.3465
+6 H -0.6628 0.3146 -0.4652
+7 H 1.9223 0.9377 -2.1993
+8 H 1.3188 -0.5911 -2.9053
+9 H 0.2383 0.4524 -1.9873
+
+
+Energy: -230.282376 Convergence criteria Is converged
+Maximum Force: 0.002603 0.002850 Yes
+RMS Force: 0.001060 0.001900 Yes
+Maximum Displacement: 0.000579 0.003150 Yes
+RMS Displacement: 0.000253 0.002100 Yes
+
+SDCG converged at iteration 61 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 40/73: [318.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3838 -0.4318 0.2621
+1 O 0.7870 -1.1806 -0.0218
+2 O 1.7527 -0.5815 -0.9048
+3 C 1.2542 0.0941 -2.0481
+4 H -0.2439 0.0747 1.2195
+5 H -1.1832 -1.1670 0.3456
+6 H -0.6637 0.3132 -0.4697
+7 H 1.9239 0.9399 -2.1982
+8 H 1.3155 -0.5842 -2.9019
+9 H 0.2372 0.4555 -1.9838
+
+
+Energy: -230.279738 Convergence criteria Is converged
+Maximum Force: 0.002679 0.002850 Yes
+RMS Force: 0.001454 0.001900 Yes
+Maximum Displacement: 0.000584 0.003150 Yes
+RMS Displacement: 0.000324 0.002100 Yes
+
+SDCG converged at iteration 6 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 41/73: [323.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3799 -0.4296 0.2634
+1 O 0.8026 -1.1685 0.0046
+2 O 1.7560 -0.6097 -0.9214
+3 C 1.2529 0.0896 -2.0479
+4 H -0.2692 0.0958 1.2144
+5 H -1.1720 -1.1733 0.3384
+6 H -0.6603 0.2957 -0.4864
+7 H 1.9256 0.9352 -2.1844
+8 H 1.2947 -0.5659 -2.9205
+9 H 0.2435 0.4647 -1.9621
+
+
+Energy: -230.277561 Convergence criteria Is converged
+Maximum Force: 0.001537 0.002850 Yes
+RMS Force: 0.000684 0.001900 Yes
+Maximum Displacement: 0.000307 0.003150 Yes
+RMS Displacement: 0.000142 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 42/73: [328.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3832 -0.4315 0.2591
+1 O 0.8132 -1.1541 0.0239
+2 O 1.7538 -0.6311 -0.9364
+3 C 1.2523 0.0949 -2.0456
+4 H -0.2724 0.0949 1.2091
+5 H -1.1736 -1.1770 0.3376
+6 H -0.6611 0.2952 -0.4900
+7 H 1.9283 0.9379 -2.1830
+8 H 1.2927 -0.5606 -2.9178
+9 H 0.2421 0.4671 -1.9596
+
+
+Energy: -230.275333 Convergence criteria Is converged
+Maximum Force: 0.002723 0.002850 Yes
+RMS Force: 0.001462 0.001900 Yes
+Maximum Displacement: 0.000694 0.003150 Yes
+RMS Displacement: 0.000368 0.002100 Yes
+
+SDCG converged at iteration 5 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 43/73: [333.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3803 -0.4277 0.2629
+1 O 0.8275 -1.1375 0.0474
+2 O 1.7517 -0.6582 -0.9537
+3 C 1.2510 0.0896 -2.0487
+4 H -0.2974 0.1112 1.2087
+5 H -1.1603 -1.1854 0.3309
+6 H -0.6594 0.2824 -0.5011
+7 H 1.9321 0.9317 -2.1675
+8 H 1.2784 -0.5434 -2.9376
+9 H 0.2473 0.4740 -1.9450
+
+
+Energy: -230.273614 Convergence criteria Is converged
+Maximum Force: 0.001024 0.002850 Yes
+RMS Force: 0.000462 0.001900 Yes
+Maximum Displacement: 0.000205 0.003150 Yes
+RMS Displacement: 0.000097 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 44/73: [338.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3831 -0.4300 0.2595
+1 O 0.8380 -1.1216 0.0643
+2 O 1.7469 -0.6789 -0.9677
+3 C 1.2512 0.0942 -2.0466
+4 H -0.3003 0.1098 1.2042
+5 H -1.1618 -1.1892 0.3302
+6 H -0.6601 0.2819 -0.5035
+7 H 1.9350 0.9344 -2.1661
+8 H 1.2774 -0.5386 -2.9352
+9 H 0.2465 0.4758 -1.9433
+
+
+Energy: -230.271976 Convergence criteria Is converged
+Maximum Force: 0.002548 0.002850 Yes
+RMS Force: 0.001283 0.001900 Yes
+Maximum Displacement: 0.000671 0.003150 Yes
+RMS Displacement: 0.000329 0.002100 Yes
+
+SDCG converged at iteration 5 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 45/73: [343.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3804 -0.4251 0.2643
+1 O 0.8515 -1.1019 0.0848
+2 O 1.7407 -0.7048 -0.9844
+3 C 1.2495 0.0884 -2.0509
+4 H -0.3238 0.1204 1.2077
+5 H -1.1477 -1.1972 0.3229
+6 H -0.6590 0.2747 -0.5091
+7 H 1.9381 0.9276 -2.1500
+8 H 1.2700 -0.5228 -2.9545
+9 H 0.2498 0.4793 -1.9355
+
+
+Energy: -230.270832 Convergence criteria Is converged
+Maximum Force: 0.000448 0.002850 Yes
+RMS Force: 0.000212 0.001900 Yes
+Maximum Displacement: 0.000090 0.003150 Yes
+RMS Displacement: 0.000047 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 46/73: [348.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3828 -0.4278 0.2616
+1 O 0.8619 -1.0846 0.0995
+2 O 1.7335 -0.7249 -0.9975
+3 C 1.2504 0.0924 -2.0489
+4 H -0.3264 0.1184 1.2040
+5 H -1.1493 -1.2010 0.3220
+6 H -0.6595 0.2743 -0.5105
+7 H 1.9409 0.9304 -2.1484
+8 H 1.2698 -0.5185 -2.9523
+9 H 0.2494 0.4804 -1.9346
+
+
+Energy: -230.269861 Convergence criteria Is converged
+Maximum Force: 0.002357 0.002850 Yes
+RMS Force: 0.001183 0.001900 Yes
+Maximum Displacement: 0.000667 0.003150 Yes
+RMS Displacement: 0.000306 0.002100 Yes
+
+SDCG converged at iteration 5 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 47/73: [353.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3795 -0.4215 0.2666
+1 O 0.8753 -1.0623 0.1172
+2 O 1.7235 -0.7502 -1.0133
+3 C 1.2476 0.0856 -2.0537
+4 H -0.3480 0.1232 1.2111
+5 H -1.1340 -1.2077 0.3119
+6 H -0.6577 0.2741 -0.5108
+7 H 1.9415 0.9235 -2.1302
+8 H 1.2692 -0.5043 -2.9708
+9 H 0.2495 0.4790 -1.9333
+
+
+Energy: -230.269393 Convergence criteria Is converged
+Maximum Force: 0.000725 0.002850 Yes
+RMS Force: 0.000266 0.001900 Yes
+Maximum Displacement: 0.000149 0.003150 Yes
+RMS Displacement: 0.000055 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 48/73: [358.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3813 -0.4244 0.2644
+1 O 0.8857 -1.0437 0.1298
+2 O 1.7141 -0.7697 -1.0254
+3 C 1.2489 0.0890 -2.0518
+4 H -0.3503 0.1207 1.2081
+5 H -1.1355 -1.2115 0.3105
+6 H -0.6577 0.2741 -0.5110
+7 H 1.9441 0.9265 -2.1282
+8 H 1.2699 -0.5004 -2.9688
+9 H 0.2493 0.4792 -1.9332
+
+
+Energy: -230.269126 Convergence criteria Is converged
+Maximum Force: 0.002310 0.002850 Yes
+RMS Force: 0.001214 0.001900 Yes
+Maximum Displacement: 0.000680 0.003150 Yes
+RMS Displacement: 0.000306 0.002100 Yes
+
+SDCG converged at iteration 5 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 49/73: [363.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3802 -0.4224 0.2657
+1 O 0.8976 -1.0218 0.1429
+2 O 1.7022 -0.7915 -1.0386
+3 C 1.2479 0.0869 -2.0530
+4 H -0.3594 0.1192 1.2104
+5 H -1.1295 -1.2162 0.3042
+6 H -0.6575 0.2749 -0.5104
+7 H 1.9448 0.9254 -2.1185
+8 H 1.2723 -0.4932 -2.9744
+9 H 0.2490 0.4785 -1.9339
+
+
+Energy: -230.269280 Convergence criteria Is converged
+Maximum Force: 0.002740 0.002850 Yes
+RMS Force: 0.001293 0.001900 Yes
+Maximum Displacement: 0.000573 0.003150 Yes
+RMS Displacement: 0.000268 0.002100 Yes
+
+SDCG converged at iteration 14 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 50/73: [368.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3749 -0.4135 0.2702
+1 O 0.9116 -0.9957 0.1567
+2 O 1.6871 -0.8166 -1.0529
+3 C 1.2426 0.0779 -2.0575
+4 H -0.3793 0.1164 1.2227
+5 H -1.1097 -1.2204 0.2868
+6 H -0.6530 0.2874 -0.5025
+7 H 1.9395 0.9173 -2.0936
+8 H 1.2810 -0.4809 -2.9925
+9 H 0.2423 0.4678 -1.9428
+
+
+Energy: -230.270023 Convergence criteria Is converged
+Maximum Force: 0.002137 0.002850 Yes
+RMS Force: 0.000869 0.001900 Yes
+Maximum Displacement: 0.000430 0.003150 Yes
+RMS Displacement: 0.000174 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 51/73: [373.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3754 -0.4158 0.2691
+1 O 0.9225 -0.9744 0.1664
+2 O 1.6739 -0.8359 -1.0638
+3 C 1.2440 0.0795 -2.0559
+4 H -0.3818 0.1127 1.2214
+5 H -1.1102 -1.2242 0.2833
+6 H -0.6520 0.2889 -0.5005
+7 H 1.9410 0.9203 -2.0896
+8 H 1.2835 -0.4771 -2.9912
+9 H 0.2421 0.4657 -1.9444
+
+
+Energy: -230.270867 Convergence criteria Is converged
+Maximum Force: 0.002764 0.002850 Yes
+RMS Force: 0.001414 0.001900 Yes
+Maximum Displacement: 0.000571 0.003150 Yes
+RMS Displacement: 0.000292 0.002100 Yes
+
+SDCG converged at iteration 7 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 52/73: [378.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3760 -0.4174 0.2689
+1 O 0.9324 -0.9506 0.1731
+2 O 1.6569 -0.8538 -1.0740
+3 C 1.2451 0.0806 -2.0554
+4 H -0.3974 0.1322 1.2103
+5 H -1.0864 -1.2465 0.3015
+6 H -0.6772 0.2558 -0.5205
+7 H 1.9695 0.8979 -2.0809
+8 H 1.2610 -0.4642 -2.9999
+9 H 0.2602 0.5049 -1.9281
+
+
+Energy: -230.271684 Convergence criteria Is converged
+Maximum Force: 0.002244 0.002850 Yes
+RMS Force: 0.001064 0.001900 Yes
+Maximum Displacement: 0.000511 0.003150 Yes
+RMS Displacement: 0.000259 0.002100 Yes
+
+SDCG converged at iteration 26 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 53/73: [383.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3760 -0.4190 0.2681
+1 O 0.9436 -0.9277 0.1816
+2 O 1.6418 -0.8733 -1.0846
+3 C 1.2463 0.0813 -2.0541
+4 H -0.4005 0.1277 1.2095
+5 H -1.0853 -1.2503 0.2972
+6 H -0.6758 0.2579 -0.5175
+7 H 1.9705 0.8998 -2.0755
+8 H 1.2645 -0.4600 -2.9988
+9 H 0.2598 0.5019 -1.9306
+
+
+Energy: -230.273154 Convergence criteria Is converged
+Maximum Force: 0.002781 0.002850 Yes
+RMS Force: 0.001404 0.001900 Yes
+Maximum Displacement: 0.000573 0.003150 Yes
+RMS Displacement: 0.000287 0.002100 Yes
+
+SDCG converged at iteration 9 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 54/73: [388.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3748 -0.4183 0.2677
+1 O 0.9545 -0.9014 0.1867
+2 O 1.6220 -0.8920 -1.0943
+3 C 1.2454 0.0803 -2.0535
+4 H -0.4155 0.1400 1.2027
+5 H -1.0612 -1.2674 0.3076
+6 H -0.6937 0.2351 -0.5310
+7 H 1.9906 0.8793 -2.0631
+8 H 1.2503 -0.4474 -3.0069
+9 H 0.2723 0.5294 -1.9199
+
+
+Energy: -230.274691 Convergence criteria Is converged
+Maximum Force: 0.002462 0.002850 Yes
+RMS Force: 0.001070 0.001900 Yes
+Maximum Displacement: 0.000529 0.003150 Yes
+RMS Displacement: 0.000234 0.002100 Yes
+
+SDCG converged at iteration 26 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 55/73: [393.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3736 -0.4196 0.2674
+1 O 0.9661 -0.8762 0.1925
+2 O 1.6035 -0.9113 -1.1037
+3 C 1.2464 0.0797 -2.0521
+4 H -0.4189 0.1346 1.2034
+5 H -1.0581 -1.2716 0.3017
+6 H -0.6921 0.2388 -0.5266
+7 H 1.9912 0.8803 -2.0553
+8 H 1.2553 -0.4433 -3.0068
+9 H 0.2714 0.5250 -1.9239
+
+
+Energy: -230.276774 Convergence criteria Is converged
+Maximum Force: 0.002808 0.002850 Yes
+RMS Force: 0.001420 0.001900 Yes
+Maximum Displacement: 0.000578 0.003150 Yes
+RMS Displacement: 0.000289 0.002100 Yes
+
+SDCG converged at iteration 12 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 56/73: [398.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3738 -0.4204 0.2669
+1 O 0.9759 -0.8486 0.1946
+2 O 1.5809 -0.9280 -1.1125
+3 C 1.2468 0.0803 -2.0515
+4 H -0.4333 0.1485 1.1947
+5 H -1.0341 -1.2911 0.3166
+6 H -0.7111 0.2113 -0.5421
+7 H 2.0157 0.8585 -2.0453
+8 H 1.2388 -0.4309 -3.0140
+9 H 0.2869 0.5555 -1.9102
+
+
+Energy: -230.278749 Convergence criteria Is converged
+Maximum Force: 0.002379 0.002850 Yes
+RMS Force: 0.001195 0.001900 Yes
+Maximum Displacement: 0.000554 0.003150 Yes
+RMS Displacement: 0.000271 0.002100 Yes
+
+SDCG converged at iteration 26 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 57/73: [403.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3682 -0.4145 0.2681
+1 O 0.9902 -0.8173 0.1981
+2 O 1.5560 -0.9502 -1.1213
+3 C 1.2424 0.0734 -2.0520
+4 H -0.4403 0.1349 1.2051
+5 H -1.0179 -1.2933 0.2983
+6 H -0.7087 0.2308 -0.5289
+7 H 2.0082 0.8532 -2.0225
+8 H 1.2558 -0.4259 -3.0193
+9 H 0.2770 0.5424 -1.9273
+
+
+Energy: -230.281569 Convergence criteria Is converged
+Maximum Force: 0.002688 0.002850 Yes
+RMS Force: 0.001238 0.001900 Yes
+Maximum Displacement: 0.000533 0.003150 Yes
+RMS Displacement: 0.000252 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 58/73: [408.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3686 -0.4173 0.2682
+1 O 0.9991 -0.7883 0.1970
+2 O 1.5306 -0.9652 -1.1287
+3 C 1.2449 0.0745 -2.0511
+4 H -0.4496 0.1417 1.1990
+5 H -1.0011 -1.3081 0.3092
+6 H -0.7218 0.2105 -0.5377
+7 H 2.0266 0.8381 -2.0153
+8 H 1.2468 -0.4170 -3.0226
+9 H 0.2898 0.5629 -1.9187
+
+
+Energy: -230.283969 Convergence criteria Is converged
+Maximum Force: 0.002627 0.002850 Yes
+RMS Force: 0.001191 0.001900 Yes
+Maximum Displacement: 0.000505 0.003150 Yes
+RMS Displacement: 0.000243 0.002100 Yes
+
+SDCG converged at iteration 26 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 59/73: [413.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3639 -0.4111 0.2715
+1 O 1.0115 -0.7537 0.1954
+2 O 1.5002 -0.9844 -1.1364
+3 C 1.2413 0.0674 -2.0538
+4 H -0.4554 0.1251 1.2138
+5 H -0.9819 -1.3129 0.2922
+6 H -0.7239 0.2311 -0.5209
+7 H 2.0219 0.8304 -1.9908
+8 H 1.2686 -0.4141 -3.0291
+9 H 0.2808 0.5518 -1.9411
+
+
+Energy: -230.287079 Convergence criteria Is converged
+Maximum Force: 0.002803 0.002850 Yes
+RMS Force: 0.001319 0.001900 Yes
+Maximum Displacement: 0.000563 0.003150 Yes
+RMS Displacement: 0.000273 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 60/73: [418.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3782 -0.4347 0.2658
+1 O 1.0097 -0.7328 0.1888
+2 O 1.4790 -0.9856 -1.1417
+3 C 1.2585 0.0885 -2.0466
+4 H -0.4803 0.1898 1.1528
+5 H -0.9531 -1.3579 0.3808
+6 H -0.7772 0.1041 -0.5857
+7 H 2.1063 0.7788 -2.0211
+8 H 1.1816 -0.3833 -3.0257
+9 H 0.3559 0.6602 -1.8651
+
+
+Energy: -230.288291 Convergence criteria Is converged
+Maximum Force: 0.002777 0.002850 Yes
+RMS Force: 0.001207 0.001900 Yes
+Maximum Displacement: 0.000669 0.003150 Yes
+RMS Displacement: 0.000300 0.002100 Yes
+
+SDCG converged at iteration 37 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 61/73: [423.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3752 -0.4315 0.2697
+1 O 1.0187 -0.6969 0.1834
+2 O 1.4454 -1.0006 -1.1489
+3 C 1.2578 0.0833 -2.0494
+4 H -0.4877 0.1748 1.1657
+5 H -0.9361 -1.3638 0.3735
+6 H -0.7805 0.1128 -0.5750
+7 H 2.1077 0.7691 -2.0044
+8 H 1.2012 -0.3787 -3.0324
+9 H 0.3540 0.6559 -1.8785
+
+
+Energy: -230.291122 Convergence criteria Is converged
+Maximum Force: 0.001906 0.002850 Yes
+RMS Force: 0.000945 0.001900 Yes
+Maximum Displacement: 0.000409 0.003150 Yes
+RMS Displacement: 0.000216 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 62/73: [428.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3735 -0.4283 0.2760
+1 O 1.0252 -0.6595 0.1753
+2 O 1.4093 -1.0127 -1.1561
+3 C 1.2583 0.0783 -2.0545
+4 H -0.4943 0.1600 1.1825
+5 H -0.9136 -1.3742 0.3658
+6 H -0.7902 0.1236 -0.5595
+7 H 2.1127 0.7560 -1.9825
+8 H 1.2224 -0.3765 -3.0416
+9 H 0.3526 0.6546 -1.8997
+
+
+Energy: -230.293843 Convergence criteria Is converged
+Maximum Force: 0.002210 0.002850 Yes
+RMS Force: 0.001029 0.001900 Yes
+Maximum Displacement: 0.000443 0.003150 Yes
+RMS Displacement: 0.000236 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 63/73: [433.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3728 -0.4258 0.2835
+1 O 1.0294 -0.6212 0.1649
+2 O 1.3711 -1.0220 -1.1632
+3 C 1.2600 0.0736 -2.0608
+4 H -0.4997 0.1435 1.2013
+5 H -0.8901 -1.3853 0.3597
+6 H -0.8032 0.1338 -0.5416
+7 H 2.1191 0.7416 -1.9610
+8 H 1.2462 -0.3756 -3.0509
+9 H 0.3531 0.6551 -1.9240
+
+
+Energy: -230.296350 Convergence criteria Is converged
+Maximum Force: 0.002371 0.002850 Yes
+RMS Force: 0.001076 0.001900 Yes
+Maximum Displacement: 0.000475 0.003150 Yes
+RMS Displacement: 0.000251 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 64/73: [438.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3731 -0.4239 0.2924
+1 O 1.0310 -0.5823 0.1526
+2 O 1.3314 -1.0284 -1.1705
+3 C 1.2631 0.0695 -2.0682
+4 H -0.5042 0.1260 1.2213
+5 H -0.8660 -1.3969 0.3558
+6 H -0.8197 0.1418 -0.5217
+7 H 2.1271 0.7258 -1.9406
+8 H 1.2716 -0.3759 -3.0602
+9 H 0.3566 0.6582 -1.9507
+
+
+Energy: -230.298540 Convergence criteria Is converged
+Maximum Force: 0.002431 0.002850 Yes
+RMS Force: 0.001089 0.001900 Yes
+Maximum Displacement: 0.000486 0.003150 Yes
+RMS Displacement: 0.000261 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 65/73: [443.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3745 -0.4233 0.3027
+1 O 1.0296 -0.5432 0.1385
+2 O 1.2906 -1.0316 -1.1780
+3 C 1.2678 0.0660 -2.0768
+4 H -0.5078 0.1080 1.2421
+5 H -0.8419 -1.4092 0.3550
+6 H -0.8399 0.1464 -0.4996
+7 H 2.1373 0.7088 -1.9221
+8 H 1.2977 -0.3771 -3.0694
+9 H 0.3639 0.6645 -1.9794
+
+
+Energy: -230.300338 Convergence criteria Is converged
+Maximum Force: 0.002415 0.002850 Yes
+RMS Force: 0.001085 0.001900 Yes
+Maximum Displacement: 0.000493 0.003150 Yes
+RMS Displacement: 0.000270 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 66/73: [448.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3775 -0.4243 0.3146
+1 O 1.0248 -0.5045 0.1229
+2 O 1.2494 -1.0310 -1.1862
+3 C 1.2748 0.0636 -2.0866
+4 H -0.5104 0.0902 1.2634
+5 H -0.8186 -1.4224 0.3582
+6 H -0.8642 0.1466 -0.4756
+7 H 2.1504 0.6909 -1.9066
+8 H 1.3240 -0.3794 -3.0786
+9 H 0.3760 0.6747 -2.0097
+
+
+Energy: -230.301708 Convergence criteria Is converged
+Maximum Force: 0.002340 0.002850 Yes
+RMS Force: 0.001093 0.001900 Yes
+Maximum Displacement: 0.000551 0.003150 Yes
+RMS Displacement: 0.000281 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 67/73: [453.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3823 -0.4270 0.3280
+1 O 1.0162 -0.4664 0.1061
+2 O 1.2080 -1.0265 -1.1950
+3 C 1.2840 0.0625 -2.0978
+4 H -0.5122 0.0728 1.2851
+5 H -0.7963 -1.4366 0.3662
+6 H -0.8925 0.1421 -0.4499
+7 H 2.1667 0.6722 -1.8947
+8 H 1.3500 -0.3828 -3.0877
+9 H 0.3931 0.6888 -2.0411
+
+
+Energy: -230.302653 Convergence criteria Is converged
+Maximum Force: 0.002270 0.002850 Yes
+RMS Force: 0.001138 0.001900 Yes
+Maximum Displacement: 0.000602 0.003150 Yes
+RMS Displacement: 0.000298 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 68/73: [458.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3887 -0.4313 0.3427
+1 O 1.0039 -0.4290 0.0883
+2 O 1.1669 -1.0182 -1.2048
+3 C 1.2953 0.0627 -2.1100
+4 H -0.5129 0.0563 1.3067
+5 H -0.7746 -1.4517 0.3786
+6 H -0.9247 0.1327 -0.4229
+7 H 2.1862 0.6522 -1.8860
+8 H 1.3754 -0.3873 -3.0967
+9 H 0.4150 0.7070 -2.0734
+
+
+Energy: -230.303208 Convergence criteria Is converged
+Maximum Force: 0.002423 0.002850 Yes
+RMS Force: 0.001234 0.001900 Yes
+Maximum Displacement: 0.000645 0.003150 Yes
+RMS Displacement: 0.000323 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 69/73: [463.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.3967 -0.4369 0.3586
+1 O 0.9878 -0.3925 0.0698
+2 O 1.1260 -1.0061 -1.2156
+3 C 1.3082 0.0641 -2.1233
+4 H -0.5123 0.0406 1.3285
+5 H -0.7528 -1.4678 0.3950
+6 H -0.9615 0.1185 -0.3938
+7 H 2.2085 0.6306 -1.8796
+8 H 1.4000 -0.3931 -3.1055
+9 H 0.4420 0.7296 -2.1076
+
+
+Energy: -230.303448 Convergence criteria Is converged
+Maximum Force: 0.002630 0.002850 Yes
+RMS Force: 0.001384 0.001900 Yes
+Maximum Displacement: 0.000687 0.003150 Yes
+RMS Displacement: 0.000356 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 70/73: [468.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4068 -0.4439 0.3760
+1 O 0.9671 -0.3570 0.0508
+2 O 1.0857 -0.9896 -1.2280
+3 C 1.3232 0.0668 -2.1382
+4 H -0.5106 0.0253 1.3510
+5 H -0.7302 -1.4843 0.4152
+6 H -1.0050 0.0995 -0.3601
+7 H 2.2331 0.6068 -1.8755
+8 H 1.4248 -0.4004 -3.1143
+9 H 0.4755 0.7571 -2.1464
+
+
+Energy: -230.303537 Convergence criteria Is converged
+Maximum Force: 0.002596 0.002850 Yes
+RMS Force: 0.001355 0.001900 Yes
+Maximum Displacement: 0.000584 0.003150 Yes
+RMS Displacement: 0.000314 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 71/73: [473.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4184 -0.4514 0.3947
+1 O 0.9423 -0.3222 0.0317
+2 O 1.0460 -0.9693 -1.2421
+3 C 1.3393 0.0706 -2.1547
+4 H -0.5079 0.0095 1.3750
+5 H -0.7081 -1.5015 0.4390
+6 H -1.0543 0.0764 -0.3209
+7 H 2.2602 0.5820 -1.8740
+8 H 1.4507 -0.4091 -3.1236
+9 H 0.5154 0.7882 -2.1904
+
+
+Energy: -230.303652 Convergence criteria Is converged
+Maximum Force: 0.002649 0.002850 Yes
+RMS Force: 0.001438 0.001900 Yes
+Maximum Displacement: 0.000644 0.003150 Yes
+RMS Displacement: 0.000336 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 72/73: [478.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4308 -0.4595 0.4139
+1 O 0.9141 -0.2880 0.0125
+2 O 1.0066 -0.9459 -1.2577
+3 C 1.3560 0.0749 -2.1716
+4 H -0.5046 -0.0067 1.3993
+5 H -0.6868 -1.5181 0.4645
+6 H -1.1043 0.0509 -0.2790
+7 H 2.2877 0.5571 -1.8744
+8 H 1.4772 -0.4183 -3.1326
+9 H 0.5587 0.8195 -2.2358
+
+
+Energy: -230.303863 Convergence criteria Is converged
+Maximum Force: 0.002702 0.002850 Yes
+RMS Force: 0.001420 0.001900 Yes
+Maximum Displacement: 0.000658 0.003150 Yes
+RMS Displacement: 0.000339 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 73/73: [483.10]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD only
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: False
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 C -0.4425 -0.4675 0.4319
+1 O 0.8843 -0.2537 -0.0068
+2 O 0.9672 -0.9211 -1.2740
+3 C 1.3722 0.0791 -2.1873
+4 H -0.5005 -0.0221 1.4220
+5 H -0.6649 -1.5336 0.4890
+6 H -1.1508 0.0244 -0.2386
+7 H 2.3137 0.5317 -1.8742
+8 H 1.5021 -0.4276 -3.1403
+9 H 0.6021 0.8486 -2.2778
+
+
+Energy: -230.304093 Convergence criteria Is converged
+Maximum Force: 0.002552 0.002850 Yes
+RMS Force: 0.001310 0.001900 Yes
+Maximum Displacement: 0.000626 0.003150 Yes
+RMS Displacement: 0.000320 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+======================================================================
+Scan completed! Total points: 73Results saved to: /home/axie/MAPLE/MAPLE-fork/example/scan/sd/dimethyl_peroxide_torsion_scan_final.xyz
+Energy range: -230.304684 to -230.269126 Hartree
+
+
+
+Program started: 2026-05-15 22:07:04
+
+======================================================================
+ TIMING SUMMARY
+======================================================================
+Input Reading....................................... 0.071 s ( 0.1 %)
+ Settings Parsing.................................... 0.070 s ( 98.6 %)
+ Coordinate Section Parsing.......................... 0.000 s ( 0.5 %)
+ Post-Processing Expansion........................... 0.000 s ( 0.1 %)
+MLP Initialization.................................. 0.192 s ( 0.4 %)
+Job Dispatching..................................... 49.949 s ( 99.5 %)
+ Scan................................................ 49.945 s ( 100.0 %)
+ Optimization (×73).................................. 49.922 s ( 100.0 %)
+======================================================================
+Total wall time: 50.212 s
+Total CPU time: 45.437 s
+======================================================================
+
+Program ended: 2026-05-15 22:07:54
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 50 seconds 212 msec
diff --git a/example/scan/sd/dimethyl_peroxide_torsion_scan_final.xyz b/example/scan/sd/dimethyl_peroxide_torsion_scan_final.xyz
new file mode 100644
index 0000000..f3fa116
--- /dev/null
+++ b/example/scan/sd/dimethyl_peroxide_torsion_scan_final.xyz
@@ -0,0 +1,876 @@
+10
+Scanning combination 1/73: [123.1008] Energy = -230.3042596203
+C -0.3734612190 -0.5292621661 0.4799780792
+O -0.4196205642 -0.3569033030 -0.9240032806
+O 0.5771013170 0.6273788069 -1.2288833226
+C 1.4501307068 0.0154931174 -2.1596974270
+H 0.6043557140 -0.8943887088 0.7989203697
+H -1.1356992779 -1.2714480378 0.7051980331
+H -0.6082241077 0.4041898918 0.9917643691
+H 2.1992457341 0.7688741462 -2.3916720292
+H 1.9309991102 -0.8639185935 -1.7277592882
+H 0.9144392631 -0.2606135032 -3.0680850152
+10
+Scanning combination 2/73: [128.1008] Energy = -230.3045227016
+C -0.3839862915 -0.5279136702 0.4877492838
+O -0.3860448144 -0.3909536952 -0.9196981491
+O 0.6085994308 0.6059072087 -1.1996893620
+C 1.4529553425 0.0207157831 -2.1714309957
+H 0.5861556209 -0.8881008052 0.8361813135
+H -1.1536573699 -1.2633563631 0.7093689511
+H -0.6273896391 0.4180039153 0.9752403230
+H 2.1944091018 0.7802328937 -2.4075780161
+H 1.9447979447 -0.8664515847 -1.7672855451
+H 0.8940063227 -0.2406440995 -3.0719469297
+10
+Scanning combination 3/73: [133.1008] Energy = -230.3045961082
+C -0.3949990470 -0.5272110619 0.4994661131
+O -0.3497449141 -0.4246889328 -0.9093284861
+O 0.6429700941 0.5793474559 -1.1736795462
+C 1.4583651715 0.0247920495 -2.1860339921
+H 0.5629785915 -0.8802909795 0.8861277978
+H -1.1735389185 -1.2548194662 0.7142973543
+H -0.6517953607 0.4306162963 0.9543482168
+H 2.1895748584 0.7927818356 -2.4252289999
+H 1.9638316754 -0.8707256732 -1.8193644326
+H 0.8723290320 -0.2139371231 -3.0747762023
+10
+Scanning combination 4/73: [138.1008] Energy = -230.3046518116
+C -0.4054638889 -0.5260973529 0.5112511218
+O -0.3127206177 -0.4585237182 -0.8966815290
+O 0.6786049111 0.5511903311 -1.1489250766
+C 1.4634632448 0.0282573057 -2.2005808342
+H 0.5380203830 -0.8696783929 0.9394137914
+H -1.1925135019 -1.2470340305 0.7173615763
+H -0.6769516217 0.4427246656 0.9326616139
+H 2.1844247526 0.8055807955 -2.4407113736
+H 1.9821834534 -0.8757020855 -1.8760521692
+H 0.8506680633 -0.1861027684 -3.0771887192
+10
+Scanning combination 5/73: [143.1008] Energy = -230.3046836744
+C -0.4154079993 -0.5246737547 0.5224180327
+O -0.2751948115 -0.4923947110 -0.8823537816
+O 0.7151392716 0.5218726041 -1.1251277151
+C 1.4679777536 0.0314657658 -2.2145438404
+H 0.5120588948 -0.8563280469 0.9924425367
+H -1.2098333837 -1.2401217848 0.7190605436
+H -0.7017544181 0.4540779216 0.9092191379
+H 2.1793232028 0.8177987740 -2.4539529027
+H 1.9980552423 -0.8804437237 -1.9342753048
+H 0.8287490503 -0.1575924331 -3.0777960389
+10
+Scanning combination 6/73: [148.1008] Energy = -230.3046720317
+C -0.4247212096 -0.5229881357 0.5321369025
+O -0.2374444684 -0.5263913906 -0.8674139346
+O 0.7521012714 0.4921254911 -1.1016092568
+C 1.4715211608 0.0347024288 -2.2272305158
+H 0.4860063733 -0.8408867175 1.0425887485
+H -1.2254516020 -1.2341067701 0.7198423253
+H -0.7254136238 0.4650007745 0.8842857043
+H 2.1745223960 0.8292072289 -2.4652464627
+H 2.0106464318 -0.8844003048 -1.9913501129
+H 0.8064312030 -0.1292895339 -3.0765313188
+10
+Scanning combination 7/73: [153.1008] Energy = -230.3046519358
+C -0.4337831835 -0.5209241781 0.5410300593
+O -0.1995347989 -0.5600929456 -0.8509218535
+O 0.7896116014 0.4614789737 -1.0792766811
+C 1.4743172920 0.0379857093 -2.2393515067
+H 0.4591529012 -0.8236544592 1.0902685785
+H -1.2394421291 -1.2287751438 0.7197100229
+H -0.7475354395 0.4748979253 0.8573194086
+H 2.1698379454 0.8398063607 -2.4747264587
+H 2.0204273100 -0.8870655934 -2.0478178835
+H 0.7839482255 -0.1011293609 -3.0725260501
+10
+Scanning combination 8/73: [158.1008] Energy = -230.3046324519
+C -0.4422060705 -0.5186287700 0.5485872545
+O -0.1614191740 -0.5937077543 -0.8334768238
+O 0.8275409468 0.4302145837 -1.0575775433
+C 1.4762255212 0.0412490251 -2.2502624443
+H 0.4318804136 -0.8049224172 1.1354219654
+H -1.2520899162 -1.2237968950 0.7185541247
+H -0.7679888467 0.4840218982 0.8282841430
+H 2.1649322350 0.8498030933 -2.4826053965
+H 2.0276176151 -0.8886650474 -2.1033097329
+H 0.7610650023 -0.0732782031 -3.0657978411
+10
+Scanning combination 9/73: [163.1008] Energy = -230.3046149337
+C -0.4497237141 -0.5161767039 0.5545201223
+O -0.1230293355 -0.6272980693 -0.8152549728
+O 0.8658514778 0.3983637594 -1.0363172643
+C 1.4771651642 0.0444098466 -2.2595810882
+H 0.4044342322 -0.7846505029 1.1778770881
+H -1.2634054299 -1.2189573429 0.7161259349
+H -0.7865817004 0.4923401293 0.7967988684
+H 2.1594942311 0.8592575036 -2.4888019952
+H 2.0320941294 -0.8893386552 -2.1575878885
+H 0.7376109250 -0.0457227047 -3.0559569433
+10
+Scanning combination 10/73: [168.1008] Energy = -230.3046011403
+C -0.4562008270 -0.5136283750 0.5588152618
+O -0.0843405796 -0.6608523737 -0.7962332809
+O 0.9045470912 0.3658961302 -1.0155058907
+C 1.4771776031 0.0473759283 -2.2672007986
+H 0.3767233915 -0.7626650803 1.2179284309
+H -1.2733617837 -1.2142386765 0.7122737411
+H -0.8032513989 0.4997718909 0.7625847363
+H 2.1534283816 0.8682087467 -2.4931971545
+H 2.0338618927 -0.8891896433 -2.2109941929
+H 0.7135133967 -0.0183727025 -3.0427298102
+10
+Scanning combination 11/73: [173.1008] Energy = -230.3045906893
+C -0.4616366548 -0.5109747383 0.5614886658
+O -0.0454440554 -0.6942775386 -0.7764199091
+O 0.9435383525 0.3328663954 -0.9952223737
+C 1.4762660878 0.0501372544 -2.2731464263
+H 0.3487706113 -0.7389218433 1.2553475334
+H -1.2818722619 -1.2097257098 0.7069840421
+H -0.8178800481 0.5062529996 0.7256912063
+H 2.1468026387 0.8766113475 -2.4956997091
+H 2.0327640533 -0.8881473560 -2.2633674572
+H 0.6888543658 0.0086670929 -3.0260577739
+10
+Scanning combination 12/73: [178.1008] Energy = -230.3045756454
+C -0.4660664397 -0.5081772869 0.5623902621
+O -0.0064901243 -0.7274648433 -0.7559735533
+O 0.9826555912 0.2994449231 -0.9754815207
+C 1.4743216483 0.0527780837 -2.2773265778
+H 0.3209890634 -0.7135517618 1.2892546894
+H -1.2888528956 -1.2054827021 0.7003292163
+H -0.8302581133 0.5117496482 0.6861752656
+H 2.1397068322 0.8843783075 -2.4962907758
+H 2.0284591899 -0.8861414087 -2.3137919534
+H 0.6636890560 0.0352011659 -3.0058691893
+10
+Scanning combination 13/73: [183.1008] Energy = -230.3045469190
+C -0.4695083798 -0.5052352167 0.5612837874
+O 0.0323702730 -0.7603396401 -0.7351194555
+O 1.0217146143 0.2658391289 -0.9562234142
+C 1.4712179292 0.0554204951 -2.2795886834
+H 0.2939086876 -0.6867640870 1.3188124354
+H -1.2942671580 -1.2015063965 0.6924189133
+H -0.8402066251 0.5162543390 0.6439699242
+H 2.1321969725 0.8914298571 -2.4950341664
+H 2.0206969975 -0.8832022387 -2.3612861048
+H 0.6379935480 0.0611077091 -2.9820135694
+10
+Scanning combination 14/73: [188.1008] Energy = -230.3045058966
+C -0.4719631282 -0.5021714637 0.5580964343
+O 0.0710490028 -0.7928476238 -0.7139709464
+O 1.0606111628 0.2321613593 -0.9374385296
+C 1.4669403064 0.0581021250 -2.2798687824
+H 0.2676848442 -0.6587004727 1.3439508404
+H -1.2981814875 -1.1977622471 0.6833759891
+H -0.8476894692 0.5197179242 0.5990246108
+H 2.1243035480 0.8977563026 -2.4920673797
+H 2.0095612432 -0.8793909531 -2.4056565580
+H 0.6117844387 0.0863913044 -2.9544116144
+10
+Scanning combination 15/73: [193.1008] Energy = -230.3044624434
+C -0.4734713754 -0.4989946674 0.5529527169
+O 0.1094618838 -0.8249072273 -0.6925065819
+O 1.0992858612 0.1984497681 -0.9192224140
+C 1.4615577397 0.0608033556 -2.2782721907
+H 0.2421595195 -0.6294737086 1.3650608763
+H -1.3007055215 -1.1942157606 0.6733375529
+H -0.8528489666 0.5220719148 0.5516749879
+H 2.1160739321 0.9033879131 -2.4875655405
+H 1.9953507581 -0.8747155828 -2.4472201998
+H 0.5852889696 0.1110438937 -2.9233553747
+10
+Scanning combination 16/73: [198.1008] Energy = -230.3044250041
+C -0.4741045137 -0.4956874525 0.5460467913
+O 0.1475113731 -0.8563984425 -0.6706513379
+O 1.1376763004 0.1647250130 -0.9017293660
+C 1.4551548359 0.0634977300 -2.2749823729
+H 0.2171406258 -0.5992453520 1.3825430940
+H -1.3019616227 -1.1908628643 0.6624537020
+H -0.8559575961 0.5233100828 0.5026169837
+H 2.1075769018 0.9083575394 -2.4817031034
+H 1.9784115109 -0.8691457202 -2.4863030592
+H 0.5588735292 0.1349938512 -2.8894979243
+10
+Scanning combination 17/73: [203.1008] Energy = -230.3043941738
+C -0.4739471427 -0.4922311870 0.5375783835
+O 0.1850969014 -0.8872072516 -0.6483419212
+O 1.1757128655 0.1310116141 -0.8851114166
+C 1.4478229652 0.0661651523 -2.2702123482
+H 0.1925471674 -0.5682152272 1.3966496310
+H -1.3020430243 -1.1876997533 0.6508370844
+H -0.8573122472 0.5234845729 0.4525705314
+H 2.0988658611 0.9126932124 -2.4746117259
+H 1.9590418669 -0.8626660361 -2.5230377530
+H 0.5328670889 0.1581652145 -2.8535338634
+10
+Scanning combination 18/73: [208.1008] Energy = -230.3043619673
+C -0.4730915721 -0.4886248322 0.5277585032
+O 0.2221242606 -0.9172164610 -0.6255023837
+O 1.2133379120 0.0973291364 -0.8695225048
+C 1.4396652276 0.0687887449 -2.2641511698
+H 0.1684246229 -0.5365647831 1.4075080033
+H -1.3010544937 -1.1847233343 0.6385744722
+H -0.8572090376 0.5226259687 0.4021225201
+H 2.0899852136 0.9164493015 -2.4664107281
+H 1.9374656251 -0.8553273841 -2.5574211501
+H 0.5075423098 0.1805434233 -2.8160693149
+10
+Scanning combination 19/73: [213.1008] Energy = -230.3043133395
+C -0.4716311442 -0.4849290918 0.5168332276
+O 0.2585192186 -0.9463356383 -0.6020285741
+O 1.2505264431 0.0636666842 -0.8551190220
+C 1.4308604125 0.0713576522 -2.2570059573
+H 0.1448305825 -0.5043686369 1.4153071896
+H -1.2991594844 -1.1819199550 0.6257491743
+H -0.8559112808 0.5206712846 0.3516200265
+H 2.0809673943 0.9197243111 -2.4572530276
+H 1.9138439375 -0.8472382729 -2.5895239676
+H 0.4831310884 0.2022181805 -2.7774648339
+10
+Scanning combination 20/73: [218.1008] Energy = -230.3042280912
+C -0.4696273524 -0.4812680577 0.5050341103
+O 0.2942456236 -0.9745064101 -0.5778150264
+O 1.2872828286 0.0299962954 -0.8420193770
+C 1.4216401674 0.0738563854 -2.2489207211
+H 0.1217135383 -0.4716189790 1.4203333891
+H -1.2965725928 -1.1792402961 0.6124457600
+H -0.8535079818 0.5174868576 0.3010768571
+H 2.0718085902 0.9226508117 -2.4473324686
+H 1.8883168681 -0.8384865801 -2.6195915685
+H 0.4597546976 0.2232957134 -2.7377193762
+10
+Scanning combination 21/73: [223.1008] Energy = -230.3039100306
+C -0.4669430184 -0.4776911502 0.4924204219
+O 0.3292836461 -1.0017219062 -0.5528439584
+O 1.3236102552 -0.0036762437 -0.8302552834
+C 1.4120704082 0.0761519208 -2.2398532958
+H 0.0989367985 -0.4383141791 1.4228225467
+H -1.2935222661 -1.1766330574 0.5986901410
+H -0.8497276003 0.5129401894 0.2499826161
+H 2.0624813251 0.9253995174 -2.4368072558
+H 1.8610051198 -0.8290551892 -2.6478628778
+H 0.4372662952 0.2438040670 -2.6962545974
+10
+Scanning combination 22/73: [228.1008] Energy = -230.3037331401
+C -0.4634883348 -0.4743047646 0.4789230733
+O 0.3636784872 -1.0279749106 -0.5272567877
+O 1.3594271429 -0.0373300253 -0.8196997401
+C 1.4022095659 0.0782314153 -2.2296522312
+H 0.0764196234 -0.4043344515 1.4228778272
+H -1.2898055683 -1.1739684713 0.5842665308
+H -0.8440196685 0.5069509221 0.1972799075
+H 2.0527632785 0.9278577491 -2.4254753133
+H 1.8318602086 -0.8189574799 -2.6745121304
+H 0.4151890965 0.2637596999 -2.6519772578
+10
+Scanning combination 23/73: [233.1008] Energy = -230.3036892330
+C -0.4555847034 -0.4729898438 0.4610516243
+O 0.4005179079 -1.0577973085 -0.5039363155
+O 1.3971412033 -0.0711130378 -0.8046428802
+C 1.3918803269 0.0789863211 -2.2130303206
+H 0.0524098971 -0.3591095206 1.4203295040
+H -1.2827179939 -1.1711580967 0.5668197947
+H -0.8316934586 0.4937962058 0.1253722142
+H 2.0413682929 0.9287201668 -2.4102437256
+H 1.7917353127 -0.8094638265 -2.7049795094
+H 0.3893492462 0.2884436197 -2.5870255129
+10
+Scanning combination 24/73: [238.1008] Energy = -230.3034443846
+C -0.4531182497 -0.4693410984 0.4451401042
+O 0.4315173372 -1.0801416119 -0.4779328982
+O 1.4298161077 -0.1030957001 -0.7978693287
+C 1.3805450385 0.0829043368 -2.2016840399
+H 0.0352908458 -0.3294544061 1.4104220285
+H -1.2785937729 -1.1691023505 0.5544716570
+H -0.8258247029 0.4873901379 0.0790156846
+H 2.0332431147 0.9300772367 -2.3999551297
+H 1.7611650389 -0.7984305242 -2.7196201097
+H 0.3709082177 0.3055773335 -2.5471412592
+10
+Scanning combination 25/73: [243.1008] Energy = -230.3033330510
+C -0.4438894950 -0.4677451264 0.4253919217
+O 0.4664091237 -1.1071352736 -0.4534806776
+O 1.4656846381 -0.1364742337 -0.7858963607
+C 1.3690095714 0.0832767197 -2.1831234947
+H 0.0136670685 -0.2848685452 1.3994637869
+H -1.2707054939 -1.1656778870 0.5348638276
+H -0.8101807484 0.4722336404 0.0103969306
+H 2.0202103665 0.9310428711 -2.3829955166
+H 1.7172517338 -0.7871008374 -2.7423979141
+H 0.3484922824 0.3265106832 -2.4820086437
+10
+Scanning combination 26/73: [248.1008] Energy = -230.3031638101
+C -0.4366747259 -0.4656001057 0.4044040481
+O 0.4983443829 -1.1307481181 -0.4290817327
+O 1.4986199103 -0.1682090078 -0.7769017344
+C 1.3563563298 0.0857718391 -2.1649347507
+H -0.0021449433 -0.2459526467 1.3813166146
+H -1.2631208069 -1.1632871938 0.5180105014
+H -0.7969143482 0.4585111816 -0.0503496775
+H 2.0094838540 0.9313326350 -2.3677600332
+H 1.6745003512 -0.7760507270 -2.7543973044
+H 0.3289078313 0.3456241085 -2.4245145306
+10
+Scanning combination 27/73: [253.1008] Energy = -230.3029968315
+C -0.4292892644 -0.4634530585 0.3832609573
+O 0.5289599451 -1.1525718312 -0.4039092222
+O 1.5304188166 -0.1996364056 -0.7699455194
+C 1.3436217622 0.0881884412 -2.1465452862
+H -0.0178128251 -0.2073866849 1.3613222466
+H -1.2552878691 -1.1610341807 0.5015787724
+H -0.7824340660 0.4430407946 -0.1110765849
+H 1.9990942024 0.9312607266 -2.3526446061
+H 1.6310949677 -0.7642156177 -2.7648121473
+H 0.3108339008 0.3641603467 -2.3656368024
+10
+Scanning combination 28/73: [258.1008] Energy = -230.3027871084
+C -0.4217846322 -0.4616431228 0.3621059354
+O 0.5582004684 -1.1724896625 -0.3779656514
+O 1.5609795773 -0.2307401940 -0.7651058672
+C 1.3311703475 0.0905989870 -2.1279367376
+H -0.0335298414 -0.1686887569 1.3394163800
+H -1.2472813973 -1.1590390074 0.4860047705
+H -0.7674127936 0.4252241805 -0.1709946242
+H 1.9893688492 0.9307322092 -2.3379555028
+H 1.5865881101 -0.7515313425 -2.7739068881
+H 0.2951892901 0.3825087026 -2.3060396652
+10
+Scanning combination 29/73: [263.1008] Energy = -230.3024268221
+C -0.4145079982 -0.4601391639 0.3418953307
+O 0.5858998058 -1.1901112892 -0.3508629870
+O 1.5901666222 -0.2616537681 -0.7629254172
+C 1.3194674872 0.0928712283 -2.1100041702
+H -0.0499575744 -0.1304909575 1.3167979264
+H -1.2392923919 -1.1574059851 0.4717551327
+H -0.7531018396 0.4053748106 -0.2280049643
+H 1.9806378093 0.9297324943 -2.3240876781
+H 1.5421395420 -0.7377901954 -2.7826255304
+H 0.2827842383 0.4007324050 -2.2480487116
+10
+Scanning combination 30/73: [268.1008] Energy = -230.3016491769
+C -0.4108149016 -0.4575699378 0.3271054930
+O 0.6094691432 -1.2006651979 -0.3205682237
+O 1.6149366943 -0.2923423403 -0.7683367126
+C 1.3096411056 0.0955350908 -2.0983717893
+H -0.0657076547 -0.1047698707 1.2997796371
+H -1.2340153387 -1.1562224472 0.4604608442
+H -0.7455448792 0.3928652233 -0.2649932610
+H 1.9738082135 0.9298729389 -2.3135919470
+H 1.5112685927 -0.7237346441 -2.7896061584
+H 0.2744144494 0.4139356329 -2.2114791963
+10
+Scanning combination 31/73: [273.1008] Energy = -230.3006213947
+C -0.4052243386 -0.4551022888 0.3130868328
+O 0.6333464075 -1.2110410151 -0.2897540382
+O 1.6398236928 -0.3235724917 -0.7740473156
+C 1.3003050309 0.0962636136 -2.0862804832
+H -0.0850423160 -0.0741572566 1.2836373125
+H -1.2268284375 -1.1555059575 0.4468097441
+H -0.7348786672 0.3771747562 -0.3056359427
+H 1.9661689916 0.9295433235 -2.3001749490
+H 1.4766500115 -0.7083151867 -2.8012383150
+H 0.2668913173 0.4269440439 -2.1692182069
+10
+Scanning combination 32/73: [278.1008] Energy = -230.2992864008
+C -0.3998862328 -0.4529547807 0.2995930236
+O 0.6560116942 -1.2193474669 -0.2590633034
+O 1.6628733954 -0.3542683037 -0.7812068323
+C 1.2915139359 0.0970608156 -2.0745648839
+H -0.1034864233 -0.0440495419 1.2664739627
+H -1.2189592878 -1.1560203341 0.4340510997
+H -0.7256470689 0.3608656810 -0.3439941062
+H 1.9600455993 0.9285676782 -2.2865165978
+H 1.4419388355 -0.6930713833 -2.8114360293
+H 0.2610729520 0.4403416244 -2.1291035060
+10
+Scanning combination 33/73: [283.1008] Energy = -230.2976317251
+C -0.3954618667 -0.4512321615 0.2875033082
+O 0.6771119736 -1.2249472761 -0.2283217473
+O 1.6836221912 -0.3843750195 -0.7904049265
+C 1.2838103479 0.0981363739 -2.0641631324
+H -0.1212928458 -0.0151856104 1.2492829245
+H -1.2107552156 -1.1582451519 0.4235057831
+H -0.7193587138 0.3437843850 -0.3787841727
+H 1.9565328093 0.9267907976 -2.2735579070
+H 1.4082812213 -0.6780257358 -2.8207374247
+H 0.2577470269 0.4548945221 -2.0927875046
+10
+Scanning combination 34/73: [288.1008] Energy = -230.2956913489
+C -0.3920168898 -0.4500470080 0.2771081085
+O 0.6966557183 -1.2278234148 -0.1976393970
+O 1.7020044603 -0.4138560099 -0.8015643321
+C 1.2774377659 0.0994490350 -2.0552749970
+H -0.1391338391 0.0126570746 1.2324982218
+H -1.2023403517 -1.1621869995 0.4157244205
+H -0.7159946865 0.3253426678 -0.4103539607
+H 1.9559179670 0.9240774834 -2.2617603881
+H 1.3757067109 -0.6628552622 -2.8299055122
+H 0.2572412750 0.4708977230 -2.0597466315
+10
+Scanning combination 35/73: [293.1008] Energy = -230.2935175382
+C -0.3895030803 -0.4494333849 0.2683718403
+O 0.7147142603 -1.2280842218 -0.1672872720
+O 1.7179708822 -0.4426257301 -0.8144015910
+C 1.2724075923 0.1009816397 -2.0478340846
+H -0.1571740222 0.0395435893 1.2161736470
+H -1.1937304069 -1.1677357383 0.4108516026
+H -0.7154132895 0.3053283265 -0.4390790767
+H 1.9581826338 0.9203487926 -2.2512903840
+H 1.3441889106 -0.6474587662 -2.8390911842
+H 0.2595412892 0.4884538390 -2.0295380364
+10
+Scanning combination 36/73: [298.1008] Energy = -230.2911765383
+C -0.3879243858 -0.4493748122 0.2611813199
+O 0.7313443538 -1.2258063279 -0.1375777911
+O 1.7314288849 -0.4705740673 -0.8286245036
+C 1.2686497546 0.1027834170 -2.0417668099
+H -0.1753564374 0.0653575974 1.2003001783
+H -1.1849117381 -1.1747832814 0.4089871879
+H -0.7174545013 0.2837161609 -0.4653737001
+H 1.9632840603 0.9155186052 -2.2422591578
+H 1.3138212100 -0.6318505880 -2.8482072472
+H 0.2644544935 0.5076156334 -2.0017653799
+10
+Scanning combination 37/73: [303.1008] Energy = -230.2887502126
+C -0.3872528751 -0.4498597654 0.2552916224
+O 0.7466790528 -1.2211877381 -0.1088380896
+O 1.7423751431 -0.4976154476 -0.8438356430
+C 1.2660240117 0.1049357384 -2.0368807077
+H -0.1935179346 0.0900391808 1.1846670417
+H -1.1758847981 -1.1831231420 0.4101197927
+H -0.7218258991 0.2604726928 -0.4898056287
+H 1.9710425539 0.9095381128 -2.2347518531
+H 1.2845478512 -0.6160620136 -2.8569933837
+H 0.2717194503 0.5283904310 -1.9758442562
+10
+Scanning combination 38/73: [308.1008] Energy = -230.2863283913
+C -0.3874159297 -0.4508976112 0.2503465342
+O 0.7608984034 -1.2144995484 -0.0813797785
+O 1.7508841168 -0.5236947691 -0.8595938369
+C 1.2643579661 0.1075338019 -2.0328768345
+H -0.2114246833 0.1136240897 1.1688962476
+H -1.1666788305 -1.1924670529 0.4141150734
+H -0.7281347337 0.2355077714 -0.5129771813
+H 1.9811395334 0.9024124434 -2.2288107837
+H 1.2561430199 -0.6001337249 -2.8650627206
+H 0.2811019036 0.5507327612 -1.9510905384
+10
+Scanning combination 39/73: [313.1008] Energy = -230.2823755254
+C -0.3804799497 -0.4305264605 0.2673923713
+O 0.7759376673 -1.1929412213 -0.0437945404
+O 1.7518933875 -0.5589427035 -0.8889136492
+C 1.2557436367 0.0885909048 -2.0507876225
+H -0.2396721193 0.0752895484 1.2268222098
+H -1.1818596638 -1.1646314257 0.3465280794
+H -0.6627820654 0.3146020450 -0.4651659087
+H 1.9223331615 0.9376964310 -2.1993011038
+H 1.3187880690 -0.5911460157 -2.9052826671
+H 0.2383118531 0.4523939508 -1.9872986953
+10
+Scanning combination 40/73: [318.1008] Energy = -230.2797377408
+C -0.3837694298 -0.4318452843 0.2621447662
+O 0.7870294841 -1.1805912658 -0.0218240077
+O 1.7527074845 -0.5814525944 -0.9047558439
+C 1.2541501427 0.0940774941 -2.0480533513
+H -0.2438624012 0.0747396968 1.2195459299
+H -1.1831937274 -1.1670125793 0.3455619285
+H -0.6636828924 0.3131866155 -0.4696998999
+H 1.9238699047 0.9399073547 -2.1982332631
+H 1.3154863470 -0.5842044279 -2.9018630866
+H 0.2371767195 0.4555443724 -1.9838098633
+10
+Scanning combination 41/73: [323.1008] Energy = -230.2775611831
+C -0.3798971814 -0.4296006403 0.2633712724
+O 0.8025677234 -1.1684611928 0.0045541750
+O 1.7560046949 -0.6096548009 -0.9214410938
+C 1.2528761785 0.0896163374 -2.0479416759
+H -0.2691949861 0.0957876655 1.2144343516
+H -1.1719630091 -1.1733386280 0.3383681842
+H -0.6603037941 0.2957451489 -0.4864148288
+H 1.9256119597 0.9351688945 -2.1843669310
+H 1.2947353615 -0.5659330521 -2.9204716601
+H 0.2434872727 0.4647152861 -1.9621015279
+10
+Scanning combination 42/73: [328.1008] Energy = -230.2753325700
+C -0.3831926407 -0.4315311652 0.2590624818
+O 0.8132183711 -1.1541429245 0.0238605094
+O 1.7537563776 -0.6311420293 -0.9364218475
+C 1.2522922233 0.0948586709 -2.0456306202
+H -0.2723704354 0.0948986374 1.2091363634
+H -1.1735621508 -1.1770021029 0.3375709160
+H -0.6610996144 0.2951723574 -0.4900427336
+H 1.9283305775 0.9378760095 -2.1829929505
+H 1.2927484341 -0.5606398972 -2.9178316359
+H 0.2421007713 0.4671498557 -1.9595965015
+10
+Scanning combination 43/73: [333.1008] Energy = -230.2736137059
+C -0.3802806447 -0.4276922408 0.2629434932
+O 0.8274512748 -1.1375210833 0.0474166657
+O 1.7517443010 -0.6581900526 -0.9536874879
+C 1.2510206687 0.0896199907 -2.0486692739
+H -0.2973783143 0.1112491803 1.2086820254
+H -1.1602719871 -1.1854189321 0.3309093363
+H -0.6594009406 0.2824201228 -0.5010554455
+H 1.9321429177 0.9317009283 -2.1675270455
+H 1.2784251011 -0.5434333540 -2.9376233854
+H 0.2473378259 0.4739843803 -1.9450118936
+10
+Scanning combination 44/73: [338.1008] Energy = -230.2719764138
+C -0.3831459583 -0.4300097148 0.2595202128
+O 0.8379534898 -1.1215966708 0.0643322454
+O 1.7468856413 -0.6789292968 -0.9676983765
+C 1.2512266702 0.0942066368 -2.0466135461
+H -0.3002686365 0.1098087855 1.2042366991
+H -1.1618472620 -1.1892342467 0.3301560722
+H -0.6600890135 0.2818577107 -0.5035475137
+H 1.9350150520 0.9344099748 -2.1661065095
+H 1.2773517637 -0.5386115721 -2.9352193078
+H 0.2465289468 0.4758236777 -1.9432901558
+10
+Scanning combination 45/73: [343.1008] Energy = -230.2708322253
+C -0.3804282025 -0.4251264062 0.2643173853
+O 0.8514850938 -1.1019211781 0.0848157315
+O 1.7406683074 -0.7048446790 -0.9844168594
+C 1.2495337195 0.0884493445 -2.0508840856
+H -0.3237611420 0.1203559127 1.2076563489
+H -1.1477219382 -1.1971762122 0.3229352641
+H -0.6590340472 0.2747069504 -0.5090977976
+H 1.9381350093 0.9276376296 -2.1500077214
+H 1.2700039199 -0.5228459679 -2.9545142241
+H 0.2497883268 0.4792932966 -1.9355189468
+10
+Scanning combination 46/73: [348.1008] Energy = -230.2698611848
+C -0.3828097271 -0.4277581697 0.2615778957
+O 0.8619043613 -1.0846028580 0.0995171124
+O 1.7334723019 -0.7249131805 -0.9974590485
+C 1.2503630460 0.0924049851 -2.0489427451
+H -0.3263710257 0.1183854140 1.2039934869
+H -1.1492783187 -1.2010389915 0.3219705928
+H -0.6594578335 0.2743373253 -0.5104535712
+H 1.9409388104 0.9304368568 -2.1484014120
+H 1.2697897025 -0.5184660745 -2.9523055479
+H 0.2494026327 0.4803535035 -1.9345797712
+10
+Scanning combination 47/73: [353.1008] Energy = -230.2693926712
+C -0.3794849405 -0.4214627691 0.2666464867
+O 0.8752841572 -1.0622921046 0.1171619782
+O 1.7235317708 -0.7501588947 -1.0133332379
+C 1.2476022063 0.0856275886 -2.0537219419
+H -0.3480318217 0.1232114394 1.2110637341
+H -1.1339566077 -1.2076762580 0.3119471077
+H -0.6576853023 0.2740781346 -0.5107768484
+H 1.9414983381 0.9235243828 -2.1302037213
+H 1.2692339802 -0.5043354916 -2.9708115579
+H 0.2494641328 0.4790477043 -1.9333113778
+10
+Scanning combination 48/73: [358.1008] Energy = -230.2691259409
+C -0.3813471863 -0.4243647184 0.2644439031
+O 0.8857076300 -1.0436514648 0.1297940139
+O 1.7141341904 -0.7696746883 -1.0254375458
+C 1.2489432182 0.0889751043 -2.0517865129
+H -0.3503413706 0.1207127207 1.2081324556
+H -1.1354753853 -1.2115354537 0.3105143804
+H -0.6577081563 0.2740882402 -0.5109827067
+H 1.9440569701 0.9264963658 -2.1282356381
+H 1.2698507035 -0.5003933108 -2.9687525126
+H 0.2493486329 0.4791555175 -1.9331767819
+10
+Scanning combination 49/73: [363.1008] Energy = -230.2692795464
+C -0.3802064154 -0.4224091208 0.2656775363
+O 0.8975549764 -1.0217567135 0.1428978244
+O 1.7021990462 -0.7914945894 -1.0385865065
+C 1.2479103040 0.0869275095 -2.0529646733
+H -0.3594158628 0.1191530533 1.2103826775
+H -1.1294750900 -1.2161556121 0.3042410890
+H -0.6575486317 0.2749135492 -0.5103630645
+H 1.9447933159 0.9253690616 -2.1184943729
+H 1.2723159889 -0.4931950184 -2.9744047488
+H 0.2489628563 0.4785233908 -1.9339132478
+10
+Scanning combination 50/73: [368.1008] Energy = -230.2700226102
+C -0.3748692481 -0.4134686444 0.2702393624
+O 0.9116061973 -0.9957167433 0.1566561856
+O 1.6870604431 -0.8166068500 -1.0529048116
+C 1.2426317936 0.0779384117 -2.0574964781
+H -0.3793013416 0.1164157505 1.2227168994
+H -1.1096982629 -1.2204296772 0.2867899836
+H -0.6530183456 0.2873857418 -0.5025424526
+H 1.9395075467 0.9172784655 -2.0935835545
+H 1.2809609085 -0.4808673133 -2.9925253670
+H 0.2423396877 0.4678363998 -1.9428109057
+10
+Scanning combination 51/73: [373.1008] Energy = -230.2708671706
+C -0.3753530634 -0.4158040921 0.2690918615
+O 0.9224583221 -0.9744324060 0.1663978313
+O 1.6739074461 -0.8359280569 -1.0638308195
+C 1.2440360631 0.0794872054 -2.0558749292
+H -0.3818367441 0.1126658843 1.2214420659
+H -1.1102161363 -1.2242276670 0.2833412605
+H -0.6520402369 0.2888584751 -0.5005292792
+H 1.9409764750 0.9202660015 -2.0896453761
+H 1.2835039965 -0.4771239686 -2.9912464490
+H 0.2421225894 0.4657146510 -1.9444326281
+10
+Scanning combination 52/73: [378.1008] Energy = -230.2716839295
+C -0.3760021608 -0.4173898901 0.2689272816
+O 0.9324420173 -0.9505847025 0.1731060529
+O 1.6568655182 -0.8538048820 -1.0740172184
+C 1.2450646132 0.0805959558 -2.0553595823
+H -0.3973542896 0.1322264227 1.2103452117
+H -1.0864380854 -1.2464524383 0.3014921255
+H -0.6771728332 0.2558190051 -0.5205362916
+H 1.9695372249 0.8979447965 -2.0809204650
+H 1.2610219702 -0.4642328193 -2.9999103798
+H 0.2601509142 0.5048803333 -1.9281267496
+10
+Scanning combination 53/73: [383.1008] Energy = -230.2731539319
+C -0.3759579588 -0.4190354082 0.2681355188
+O 0.9436109431 -0.9277164155 0.1815704345
+O 1.6417935214 -0.8733082928 -1.0845987673
+C 1.2462970118 0.0812897333 -2.0540679553
+H -0.4004630540 0.1276804881 1.2095375683
+H -1.0853381982 -1.2502548813 0.2972198310
+H -0.6758472896 0.2578602934 -0.5174799783
+H 1.9705198142 0.8998498079 -2.0755250742
+H 1.2644531487 -0.4599533241 -2.9987866263
+H 0.2598229581 0.5019277513 -1.9306055774
+10
+Scanning combination 54/73: [388.1008] Energy = -230.2746912744
+C -0.3747591416 -0.4182861269 0.2677075592
+O 0.9545202219 -0.9014416791 0.1866540136
+O 1.6219944652 -0.8919765673 -1.0943179336
+C 1.2454436597 0.0802574548 -2.0534509048
+H -0.4155001877 0.1400261422 1.2026734696
+H -1.0612432574 -1.2674073211 0.3075926037
+H -0.6937445438 0.2350703320 -0.5310179417
+H 1.9906469929 0.8792714369 -2.0631096378
+H 1.2502600265 -0.4473988096 -3.0069179395
+H 0.2722864315 0.5293600400 -1.9198920735
+10
+Scanning combination 55/73: [393.1008] Energy = -230.2767739232
+C -0.3735723574 -0.4195864920 0.2674321515
+O 0.9661377006 -0.8762368340 0.1925161066
+O 1.6034764236 -0.9113030968 -1.1037217261
+C 1.2464232752 0.0797130469 -2.0520698643
+H -0.4189191366 0.1345585992 1.2033569871
+H -1.0581335594 -1.2716207841 0.3017226819
+H -0.6921317368 0.2387908986 -0.5266367167
+H 1.9912382387 0.8803383183 -2.0553400545
+H 1.2552826664 -0.4432995509 -3.0067777878
+H 0.2713637200 0.5250452956 -1.9239116680
+10
+Scanning combination 56/73: [398.1008] Energy = -230.2787493453
+C -0.3737757504 -0.4204174100 0.2669340610
+O 0.9758504692 -0.8485620623 0.1946413013
+O 1.5809177424 -0.9280104846 -1.1124637719
+C 1.2468460436 0.0803139900 -2.0514542361
+H -0.4332886826 0.1485137123 1.1946847486
+H -1.0341340392 -1.2910619651 0.3166484283
+H -0.7110672609 0.2112953451 -0.5420877006
+H 2.0156900371 0.8584643740 -2.0453189302
+H 1.2387982879 -0.4309373855 -3.0139743631
+H 0.2868699339 0.5554860778 -1.9102458926
+10
+Scanning combination 57/73: [403.1008] Energy = -230.2815687382
+C -0.3681642343 -0.4144746169 0.2680974450
+O 0.9901631766 -0.8173352882 0.1980565361
+O 1.5559885982 -0.9501900173 -1.1213380034
+C 1.2424084122 0.0734134797 -2.0520154564
+H -0.4402955247 0.1348977151 1.2051309487
+H -1.0179107650 -1.2932837040 0.2983154587
+H -0.7086860758 0.2307709727 -0.5288700143
+H 2.0081693182 0.8532389159 -2.0225150471
+H 1.2558336660 -0.4258698867 -3.0192708275
+H 0.2770172506 0.5423663725 -1.9272920508
+10
+Scanning combination 58/73: [408.1008] Energy = -230.2839688488
+C -0.3685658330 -0.4172687381 0.2682021368
+O 0.9990812983 -0.7883436158 0.1969528821
+O 1.5306275131 -0.9651541393 -1.1286990369
+C 1.2448594637 0.0744653587 -2.0510652612
+H -0.4495923014 0.1416734632 1.1990224221
+H -1.0011331466 -1.3081286011 0.3092041255
+H -0.7217633488 0.2105221473 -0.5376836591
+H 2.0265628844 0.8380790588 -2.0152944102
+H 1.2468403485 -0.4170487526 -3.0225822217
+H 0.2897556180 0.5629044929 -1.9186519008
+10
+Scanning combination 59/73: [413.1008] Energy = -230.2870786303
+C -0.3638943951 -0.4111305381 0.2714915601
+O 1.0114686588 -0.7537034092 0.1953603784
+O 1.5001888385 -0.9843905863 -1.1363986047
+C 1.2413141373 0.0673595523 -2.0537769588
+H -0.4554465451 0.1251334538 1.2137769651
+H -0.9819391726 -1.3128849908 0.2922051607
+H -0.7238955540 0.2310598649 -0.5209163280
+H 2.0219239517 0.8304149946 -1.9908061155
+H 1.2686070861 -0.4140761728 -3.0291419880
+H 0.2808255158 0.5518025416 -1.9411123587
+10
+Scanning combination 60/73: [418.1008] Energy = -230.2882907203
+C -0.3782402574 -0.4346541133 0.2657860541
+O 1.0096685796 -0.7328414342 0.1888413368
+O 1.4789507514 -0.9855988355 -1.1417400066
+C 1.2584613731 0.0884966108 -2.0466303252
+H -0.4803094097 0.1898367038 1.1527942829
+H -0.9531419149 -1.3578851760 0.3807883641
+H -0.7771603820 0.1040773950 -0.5857458989
+H 2.1063196075 0.7788436013 -2.0211232483
+H 1.1816141489 -0.3833443259 -3.0257371602
+H 0.3558705054 0.6601966360 -1.8650689228
+10
+Scanning combination 61/73: [423.1008] Energy = -230.2911217597
+C -0.3752108051 -0.4314536191 0.2697118236
+O 1.0187049584 -0.6968957821 0.1834237140
+O 1.4454086168 -1.0006345300 -1.1489361934
+C 1.2577575545 0.0833108172 -2.0493597363
+H -0.4876981463 0.1747755451 1.1657319738
+H -0.9361113772 -1.3638223199 0.3735396209
+H -0.7804641610 0.1127540527 -0.5749664145
+H 2.1077158985 0.7690533492 -2.0043856902
+H 1.2011688653 -0.3786621619 -3.0324153532
+H 0.3539986373 0.6559398785 -1.8785129603
+10
+Scanning combination 62/73: [428.1008] Energy = -230.2938428434
+C -0.3735440196 -0.4283435273 0.2759564947
+O 1.0252489189 -0.6595493553 0.1752945733
+O 1.4092545409 -1.0127170834 -1.1560502781
+C 1.2583253679 0.0782919648 -2.0544521680
+H -0.4942640603 0.1600463418 1.1825240978
+H -0.9135713347 -1.3742021789 0.3657921313
+H -0.7902212582 0.1236491954 -0.5595298033
+H 2.1126817027 0.7559662649 -1.9824801139
+H 1.2224318824 -0.3764718794 -3.0416405718
+H 0.3526103814 0.6545539397 -1.8996881700
+10
+Scanning combination 63/73: [433.1008] Energy = -230.2963498440
+C -0.3728197134 -0.4257549371 0.2835259018
+O 1.0294144286 -0.6212390790 0.1649375445
+O 1.3711168600 -1.0220428383 -1.1631797393
+C 1.2600210027 0.0736381508 -2.0607762704
+H -0.4997009716 0.1435357983 1.2012728238
+H -0.8901293703 -1.3852531037 0.3596619860
+H -0.8032265366 0.1337717274 -0.5416483416
+H 2.1190612580 0.7415750994 -1.9609987865
+H 1.2462349550 -0.3756323763 -3.0509369488
+H 0.3531334366 0.6550817323 -1.9239940530
+10
+Scanning combination 64/73: [438.1008] Energy = -230.2985399816
+C -0.3730727353 -0.4239441326 0.2924104769
+O 1.0309822107 -0.5823044924 0.1525802800
+O 1.3314019632 -1.0284311143 -1.1704591849
+C 1.2630613204 0.0694510314 -2.0682264740
+H -0.5042033133 0.1259566039 1.2213135915
+H -0.8660410056 -1.3968999819 0.3557625970
+H -0.8196502575 0.1417732201 -0.5216529518
+H 2.1271031920 0.7258068341 -1.9405597696
+H 1.2716231710 -0.3758723541 -3.0602254548
+H 0.3565539658 0.6581745066 -1.9506837168
+10
+Scanning combination 65/73: [443.1008] Energy = -230.3003381211
+C -0.3745311075 -0.4233324228 0.3027048039
+O 1.0295901981 -0.5432127890 0.1384631864
+O 1.2906342908 -1.0315508883 -1.1780457799
+C 1.2678496893 0.0659968595 -2.0768069187
+H -0.5077707640 0.1079884149 1.2421126622
+H -0.8419397951 -1.4092359906 0.3549602768
+H -0.8398916933 0.1463852852 -0.4996130555
+H 2.1373371949 0.7088481773 -1.9220825608
+H 1.2977399937 -0.3771433346 -3.0694161781
+H 0.3639181123 0.6645492928 -1.9793517958
+10
+Scanning combination 66/73: [448.1008] Energy = -230.3017079404
+C -0.3775229647 -0.4243010606 0.3145778014
+O 1.0247779274 -0.5044506395 0.1228664124
+O 1.2493697615 -1.0310020579 -1.1861666054
+C 1.2747998804 0.0635885835 -2.0866398880
+H -0.5104383726 0.0901525058 1.2634214144
+H -0.8185627752 -1.4224234969 0.3582369184
+H -0.8642223182 0.1466368189 -0.4755707620
+H 2.1504052041 0.6909426813 -1.9065998324
+H 1.3240101907 -0.3794461482 -3.0785763668
+H 0.3760377790 0.6747166879 -2.0096809318
+10
+Scanning combination 67/73: [453.1008] Energy = -230.3026530097
+C -0.3822840979 -0.4270000876 0.3280061139
+O 1.0162210734 -0.4663591940 0.1060555097
+O 1.2080404577 -1.0265296722 -1.1950360170
+C 1.2840330110 0.0624715737 -2.0977685723
+H -0.5121811046 0.0728172271 1.2850585232
+H -0.7962823741 -1.4365816504 0.3661964347
+H -0.8924841037 0.1420684711 -0.4498938179
+H 2.1667179552 0.6721724042 -1.8946925954
+H 1.3500240535 -0.3828183635 -3.0877176911
+H 0.3931125667 0.6888294949 -2.0411156952
+10
+Scanning combination 68/73: [458.1008] Energy = -230.3032084782
+C -0.3887409537 -0.4312955812 0.3427244734
+O 1.0038972234 -0.4290428468 0.0882847755
+O 1.1668660895 -1.0182014674 -1.2048034723
+C 1.2952907891 0.0626725324 -2.1100150172
+H -0.5128603814 0.0562763226 1.3067469126
+H -0.7746430476 -1.4517189054 0.3786498783
+H -0.9246765607 0.1326651811 -0.4228734164
+H 2.1861891464 0.6522335165 -1.8859834391
+H 1.3753884376 -0.3873397387 -3.0967009249
+H 0.4150078043 0.7070185173 -2.0734366149
+10
+Scanning combination 69/73: [463.1008] Energy = -230.3034478898
+C -0.3967465554 -0.4369073282 0.3585509475
+O 0.9878258628 -0.3924926284 0.0697792425
+O 1.1259534417 -1.0061331578 -1.2156313806
+C 1.3082438133 0.0640618606 -2.1232951170
+H -0.5123450747 0.0406238931 1.3284708544
+H -0.7527845624 -1.4677687710 0.3949963803
+H -0.9615437027 0.1185358744 -0.3938430329
+H 2.2084538141 0.6306389166 -1.8796177524
+H 1.4000143849 -0.3931372385 -3.1054820768
+H 0.4419717719 0.7295967590 -2.1075644416
+10
+Scanning combination 70/73: [468.1008] Energy = -230.3035366384
+C -0.4067727791 -0.4438677261 0.3760000574
+O 0.9670917959 -0.3570425808 0.0507972227
+O 1.0857213014 -0.9895667856 -1.2280328909
+C 1.3231810241 0.0668318932 -2.1382165307
+H -0.5105566512 0.0252678890 1.3509629471
+H -0.7301922650 -1.4842512696 0.4152075996
+H -1.0049869584 0.0995162595 -0.3601497004
+H 2.2330875220 0.6068281573 -1.8755185848
+H 1.4247879206 -0.4004441248 -3.1143001694
+H 0.4755092956 0.7570685031 -2.1463572679
+10
+Scanning combination 71/73: [473.1008] Energy = -230.3036520549
+C -0.4184316952 -0.4514217200 0.3947426922
+O 0.9422959286 -0.3222364111 0.0316806916
+O 1.0459559943 -0.9692899280 -1.2421497596
+C 1.3392899551 0.0705889856 -2.1546669883
+H -0.5078773030 0.0094918453 1.3749627494
+H -0.7080594930 -1.5014605360 0.4389948492
+H -1.0542931565 0.0763877874 -0.3209480778
+H 2.2601896133 0.5820306370 -1.8739622076
+H 1.4507035333 -0.4090651902 -3.1235813569
+H 0.5153880962 0.7882406799 -2.1904118591
+10
+Scanning combination 72/73: [478.1008] Energy = -230.3038630786
+C -0.4308127524 -0.4594669767 0.4138937312
+O 0.9141093346 -0.2879945558 0.0125297106
+O 1.0066444463 -0.9459428683 -1.2577444567
+C 1.3560278563 0.0749172259 -2.1715753978
+H -0.5045594254 -0.0066953525 1.3993277842
+H -0.6868079233 -1.5181359910 0.4645228586
+H -1.1043036755 0.0508952498 -0.2790311150
+H 2.2877308512 0.5570767853 -1.8743731831
+H 1.4771613529 -0.4182833853 -3.1326187328
+H 0.5586918496 0.8194557905 -2.2357814951
+10
+Scanning combination 73/73: [483.1008] Energy = -230.3040925625
+C -0.4424925956 -0.4675051356 0.4319239883
+O 0.8842895606 -0.2537347861 -0.0068277937
+O 0.9672041046 -0.9211099760 -1.2740402409
+C 1.3721833642 0.0791370209 -2.1873020966
+H -0.5004519583 -0.0221346376 1.4219957697
+H -0.6648725183 -1.5336351105 0.4890290507
+H -1.1508182368 0.0243578205 -0.2386388981
+H 2.3137394709 0.5316705730 -1.8742002651
+H 1.5021059558 -0.4276310484 -3.1403311205
+H 0.6021145389 0.8486302851 -2.2777641603
diff --git a/example/scan/sdcg/glycine_backbone_torsion.inp b/example/scan/sdcg/glycine_backbone_torsion.inp
new file mode 100644
index 0000000..c91a9fe
--- /dev/null
+++ b/example/scan/sdcg/glycine_backbone_torsion.inp
@@ -0,0 +1,16 @@
+#model=aimnet2nse
+#scan(method=sdcg,mode=relaxed)
+#device=gpu0
+
+N -1.64695360 -1.29691911 -0.90833498
+C -0.45216594 -0.59642464 -1.41625210
+C -0.84033589 0.54283507 -2.34787441
+O -1.97257790 0.87393427 -2.66478245
+O 0.22929521 1.20487418 -2.83060947
+H -2.25086549 -0.60633338 -0.45686313
+H -2.19402852 -1.61340515 -1.71207045
+H 0.17205835 -1.30686984 -1.96558531
+H 0.10890908 -0.18794943 -0.57097223
+H -0.15752184 1.89889132 -3.40493371
+
+S 6 1 2 3 5.0 72
diff --git a/example/scan/sdcg/glycine_backbone_torsion.out b/example/scan/sdcg/glycine_backbone_torsion.out
new file mode 100644
index 0000000..5162f80
--- /dev/null
+++ b/example/scan/sdcg/glycine_backbone_torsion.out
@@ -0,0 +1,3288 @@
+
+**********************************************************************
+* *
+* M A P L E *
+* *
+* MAchine-learning Potential for Landscape Exploration *
+* *
+* *
+* © 2025 University of Pittsburgh. All rights reserved. *
+* Licensed under CC BY 4.0 for academic use. *
+* *
+* Principal Developer: Xujian Wang *
+* *
+**********************************************************************
+
+
+Parsing # commands...
+Global parameter: model = aimnet2nse
+Task set to 'scan'
+Global parameter: device = gpu0
+Parsed configuration:
+----------------------------------------
+Task: scan
+model : aimnet2nse
+method : sdcg
+mode : relaxed
+device : gpu0
+
+ Coordinates
+**********************************************************************
+
+Group 1 (inline)
+--------------------
+1 N -1.646954 -1.296919 -0.908335
+2 C -0.452166 -0.596425 -1.416252
+3 C -0.840336 0.542835 -2.347874
+4 O -1.972578 0.873934 -2.664782
+5 O 0.229295 1.204874 -2.830609
+6 H -2.250865 -0.606333 -0.456863
+7 H -2.194029 -1.613405 -1.712070
+8 H 0.172058 -1.306870 -1.965585
+9 H 0.108909 -0.187949 -0.570972
+10 H -0.157522 1.898891 -3.404934
+
+======================================================================
+ Constraints and Restraints Summary
+======================================================================
+Scan coordinates: 1
+======================================================================
+
+----------------------------------------------------------------------
+ Scanning combination 1/73: [304.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6450 -1.2897 -0.9113
+1 C -0.4868 -0.5903 -1.4238
+2 C -0.8544 0.5470 -2.3502
+3 O -1.9762 0.8553 -2.6474
+4 O 0.2264 1.1991 -2.8249
+5 H -2.2483 -0.6170 -0.4555
+6 H -2.1863 -1.6272 -1.6965
+7 H 0.1697 -1.2750 -1.9622
+8 H 0.1100 -0.1864 -0.6055
+9 H -0.1131 1.8968 -3.4009
+
+
+Energy: -284.631985 Convergence criteria Is converged
+Maximum Force: 0.002037 0.002850 Yes
+RMS Force: 0.000956 0.001900 Yes
+Maximum Displacement: 0.000500 0.003150 Yes
+RMS Displacement: 0.000259 0.002100 Yes
+
+SDCG converged at iteration 18 (phase: CG).
+
+----------------------------------------------------------------------
+ Scanning combination 2/73: [309.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6505 -1.2839 -0.9036
+1 C -0.4930 -0.5885 -1.4303
+2 C -0.8599 0.5527 -2.3496
+3 O -1.9804 0.8676 -2.6449
+4 O 0.2281 1.1975 -2.8186
+5 H -2.2809 -0.5933 -0.5130
+6 H -2.1663 -1.6676 -1.6857
+7 H 0.1601 -1.2740 -1.9718
+8 H 0.1082 -0.1859 -0.6154
+9 H -0.0987 1.8974 -3.3982
+
+
+Energy: -284.631933 Convergence criteria Is converged
+Maximum Force: 0.002765 0.002850 Yes
+RMS Force: 0.000757 0.001900 Yes
+Maximum Displacement: 0.000614 0.003150 Yes
+RMS Displacement: 0.000195 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 3/73: [314.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6583 -1.2742 -0.8984
+1 C -0.4996 -0.5879 -1.4352
+2 C -0.8617 0.5589 -2.3491
+3 O -1.9804 0.8828 -2.6410
+4 O 0.2306 1.1978 -2.8161
+5 H -2.3146 -0.5719 -0.5762
+6 H -2.1430 -1.7152 -1.6698
+7 H 0.1478 -1.2755 -1.9805
+8 H 0.1081 -0.1884 -0.6233
+9 H -0.0897 1.9007 -3.3954
+
+
+Energy: -284.631767 Convergence criteria Is converged
+Maximum Force: 0.002795 0.002850 Yes
+RMS Force: 0.000704 0.001900 Yes
+Maximum Displacement: 0.000610 0.003150 Yes
+RMS Displacement: 0.000161 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 4/73: [319.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6672 -1.2640 -0.8946
+1 C -0.5061 -0.5871 -1.4401
+2 C -0.8624 0.5653 -2.3489
+3 O -1.9792 0.8997 -2.6364
+4 O 0.2336 1.1978 -2.8155
+5 H -2.3478 -0.5558 -0.6426
+6 H -2.1184 -1.7641 -1.6500
+7 H 0.1353 -1.2771 -1.9889
+8 H 0.1079 -0.1916 -0.6306
+9 H -0.0823 1.9048 -3.3921
+
+
+Energy: -284.631523 Convergence criteria Is converged
+Maximum Force: 0.002805 0.002850 Yes
+RMS Force: 0.000715 0.001900 Yes
+Maximum Displacement: 0.000594 0.003150 Yes
+RMS Displacement: 0.000150 0.002100 Yes
+
+SDCG converged at iteration 18 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 5/73: [324.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6790 -1.2517 -0.8942
+1 C -0.5151 -0.5844 -1.4457
+2 C -0.8626 0.5743 -2.3505
+3 O -1.9759 0.9262 -2.6308
+4 O 0.2388 1.1963 -2.8175
+5 H -2.3832 -0.5450 -0.7139
+6 H -2.0871 -1.8306 -1.6161
+7 H 0.1179 -1.2771 -2.0001
+8 H 0.1072 -0.1951 -0.6391
+9 H -0.0715 1.9114 -3.3872
+
+
+Energy: -284.631318 Convergence criteria Is converged
+Maximum Force: 0.001402 0.002850 Yes
+RMS Force: 0.000628 0.001900 Yes
+Maximum Displacement: 0.000338 0.003150 Yes
+RMS Displacement: 0.000131 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 6/73: [329.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6880 -1.2439 -0.8922
+1 C -0.5216 -0.5839 -1.4516
+2 C -0.8630 0.5813 -2.3500
+3 O -1.9738 0.9440 -2.6261
+4 O 0.2421 1.1948 -2.8187
+5 H -2.4138 -0.5448 -0.7817
+6 H -2.0638 -1.8705 -1.5912
+7 H 0.1091 -1.2770 -2.0086
+8 H 0.1043 -0.1980 -0.6463
+9 H -0.0639 1.9148 -3.3844
+
+
+Energy: -284.630996 Convergence criteria Is converged
+Maximum Force: 0.002832 0.002850 Yes
+RMS Force: 0.000772 0.001900 Yes
+Maximum Displacement: 0.000597 0.003150 Yes
+RMS Displacement: 0.000159 0.002100 Yes
+
+SDCG converged at iteration 18 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 7/73: [334.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6993 -1.2338 -0.8938
+1 C -0.5287 -0.5828 -1.4573
+2 C -0.8632 0.5888 -2.3495
+3 O -1.9713 0.9642 -2.6195
+4 O 0.2458 1.1938 -2.8197
+5 H -2.4436 -0.5469 -0.8549
+6 H -2.0354 -1.9183 -1.5575
+7 H 0.0966 -1.2768 -2.0191
+8 H 0.1025 -0.2024 -0.6535
+9 H -0.0555 1.9188 -3.3813
+
+
+Energy: -284.630687 Convergence criteria Is converged
+Maximum Force: 0.002731 0.002850 Yes
+RMS Force: 0.000788 0.001900 Yes
+Maximum Displacement: 0.000572 0.003150 Yes
+RMS Displacement: 0.000161 0.002100 Yes
+
+SDCG converged at iteration 19 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 8/73: [339.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7112 -1.2236 -0.8973
+1 C -0.5355 -0.5814 -1.4629
+2 C -0.8632 0.5964 -2.3487
+3 O -1.9689 0.9829 -2.6128
+4 O 0.2493 1.1930 -2.8204
+5 H -2.4715 -0.5547 -0.9299
+6 H -2.0062 -1.9624 -1.5200
+7 H 0.0840 -1.2764 -2.0305
+8 H 0.1007 -0.2080 -0.6604
+9 H -0.0472 1.9229 -3.3780
+
+
+Energy: -284.630355 Convergence criteria Is converged
+Maximum Force: 0.002807 0.002850 Yes
+RMS Force: 0.000816 0.001900 Yes
+Maximum Displacement: 0.000622 0.003150 Yes
+RMS Displacement: 0.000182 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 9/73: [344.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7234 -1.2133 -0.9027
+1 C -0.5423 -0.5805 -1.4687
+2 C -0.8632 0.6036 -2.3477
+3 O -1.9665 1.0004 -2.6064
+4 O 0.2527 1.1925 -2.8206
+5 H -2.4972 -0.5679 -1.0061
+6 H -1.9764 -2.0031 -1.4787
+7 H 0.0711 -1.2755 -2.0429
+8 H 0.0992 -0.2147 -0.6669
+9 H -0.0391 1.9272 -3.3744
+
+
+Energy: -284.630014 Convergence criteria Is converged
+Maximum Force: 0.002611 0.002850 Yes
+RMS Force: 0.000793 0.001900 Yes
+Maximum Displacement: 0.000589 0.003150 Yes
+RMS Displacement: 0.000180 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 10/73: [349.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7358 -1.2033 -0.9096
+1 C -0.5486 -0.5796 -1.4748
+2 C -0.8632 0.6105 -2.3465
+3 O -1.9644 1.0162 -2.6008
+4 O 0.2559 1.1925 -2.8199
+5 H -2.5197 -0.5864 -1.0827
+6 H -1.9468 -2.0391 -1.4342
+7 H 0.0585 -1.2748 -2.0562
+8 H 0.0978 -0.2226 -0.6735
+9 H -0.0314 1.9314 -3.3702
+
+
+Energy: -284.629676 Convergence criteria Is converged
+Maximum Force: 0.002750 0.002850 Yes
+RMS Force: 0.000883 0.001900 Yes
+Maximum Displacement: 0.000660 0.003150 Yes
+RMS Displacement: 0.000231 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 11/73: [354.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7483 -1.1937 -0.9185
+1 C -0.5549 -0.5794 -1.4813
+2 C -0.8634 0.6172 -2.3454
+3 O -1.9622 1.0312 -2.5963
+4 O 0.2591 1.1933 -2.8181
+5 H -2.5393 -0.6102 -1.1594
+6 H -1.9174 -2.0717 -1.3851
+7 H 0.0458 -1.2740 -2.0705
+8 H 0.0964 -0.2316 -0.6801
+9 H -0.0238 1.9360 -3.3655
+
+
+Energy: -284.629376 Convergence criteria Is converged
+Maximum Force: 0.002612 0.002850 Yes
+RMS Force: 0.000894 0.001900 Yes
+Maximum Displacement: 0.000636 0.003150 Yes
+RMS Displacement: 0.000235 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 12/73: [359.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7606 -1.1848 -0.9291
+1 C -0.5610 -0.5797 -1.4885
+2 C -0.8636 0.6236 -2.3446
+3 O -1.9601 1.0453 -2.5930
+4 O 0.2623 1.1948 -2.8154
+5 H -2.5557 -0.6396 -1.2353
+6 H -1.8888 -2.1001 -1.3320
+7 H 0.0334 -1.2731 -2.0858
+8 H 0.0949 -0.2416 -0.6869
+9 H -0.0163 1.9411 -3.3600
+
+
+Energy: -284.629136 Convergence criteria Is converged
+Maximum Force: 0.002463 0.002850 Yes
+RMS Force: 0.000892 0.001900 Yes
+Maximum Displacement: 0.000576 0.003150 Yes
+RMS Displacement: 0.000232 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 13/73: [364.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7725 -1.1770 -0.9411
+1 C -0.5670 -0.5805 -1.4963
+2 C -0.8639 0.6298 -2.3440
+3 O -1.9581 1.0583 -2.5909
+4 O 0.2653 1.1970 -2.8116
+5 H -2.5688 -0.6743 -1.3098
+6 H -1.8612 -2.1236 -1.2757
+7 H 0.0215 -1.2725 -2.1019
+8 H 0.0932 -0.2524 -0.6940
+9 H -0.0089 1.9466 -3.3538
+
+
+Energy: -284.628966 Convergence criteria Is converged
+Maximum Force: 0.002686 0.002850 Yes
+RMS Force: 0.000882 0.001900 Yes
+Maximum Displacement: 0.000511 0.003150 Yes
+RMS Displacement: 0.000228 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 14/73: [369.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7840 -1.1701 -0.9541
+1 C -0.5726 -0.5821 -1.5046
+2 C -0.8644 0.6354 -2.3437
+3 O -1.9564 1.0696 -2.5899
+4 O 0.2682 1.1999 -2.8068
+5 H -2.5783 -0.7141 -1.3821
+6 H -1.8353 -2.1416 -1.2174
+7 H 0.0101 -1.2721 -2.1186
+8 H 0.0914 -0.2640 -0.7013
+9 H -0.0018 1.9527 -3.3467
+
+
+Energy: -284.628864 Convergence criteria Is converged
+Maximum Force: 0.002839 0.002850 Yes
+RMS Force: 0.000864 0.001900 Yes
+Maximum Displacement: 0.000553 0.003150 Yes
+RMS Displacement: 0.000221 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 15/73: [374.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7964 -1.1641 -0.9749
+1 C -0.5796 -0.5845 -1.5153
+2 C -0.8646 0.6412 -2.3456
+3 O -1.9544 1.0819 -2.5919
+4 O 0.2718 1.2048 -2.7997
+5 H -2.5876 -0.7611 -1.4579
+6 H -1.8068 -2.1592 -1.1355
+7 H -0.0046 -1.2698 -2.1422
+8 H 0.0906 -0.2799 -0.7107
+9 H 0.0084 1.9633 -3.3351
+
+
+Energy: -284.631211 Convergence criteria Is converged
+Maximum Force: 0.001475 0.002850 Yes
+RMS Force: 0.000485 0.001900 Yes
+Maximum Displacement: 0.000422 0.003150 Yes
+RMS Displacement: 0.000145 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 16/73: [379.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8042 -1.1590 -0.9830
+1 C -0.5833 -0.5872 -1.5236
+2 C -0.8658 0.6445 -2.3449
+3 O -1.9547 1.0854 -2.5930
+4 O 0.2727 1.2079 -2.7935
+5 H -2.5865 -0.8078 -1.5179
+6 H -1.7896 -2.1610 -1.0926
+7 H -0.0113 -1.2722 -2.1549
+8 H 0.0885 -0.2898 -0.7182
+9 H 0.0137 1.9684 -3.3279
+
+
+Energy: -284.631156 Convergence criteria Is converged
+Maximum Force: 0.002553 0.002850 Yes
+RMS Force: 0.000661 0.001900 Yes
+Maximum Displacement: 0.000511 0.003150 Yes
+RMS Displacement: 0.000153 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 17/73: [384.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8131 -1.1547 -0.9955
+1 C -0.5874 -0.5908 -1.5326
+2 C -0.8662 0.6476 -2.3450
+3 O -1.9540 1.0900 -2.5947
+4 O 0.2745 1.2130 -2.7859
+5 H -2.5836 -0.8591 -1.5792
+6 H -1.7706 -2.1612 -1.0386
+7 H -0.0205 -1.2747 -2.1702
+8 H 0.0873 -0.3024 -0.7260
+9 H 0.0181 1.9750 -3.3195
+
+
+Energy: -284.631159 Convergence criteria Is converged
+Maximum Force: 0.002840 0.002850 Yes
+RMS Force: 0.000701 0.001900 Yes
+Maximum Displacement: 0.000574 0.003150 Yes
+RMS Displacement: 0.000152 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 18/73: [389.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8214 -1.1515 -1.0091
+1 C -0.5912 -0.5947 -1.5423
+2 C -0.8666 0.6506 -2.3456
+3 O -1.9531 1.0940 -2.5975
+4 O 0.2764 1.2188 -2.7778
+5 H -2.5783 -0.9151 -1.6363
+6 H -1.7534 -2.1573 -0.9823
+7 H -0.0289 -1.2771 -2.1865
+8 H 0.0858 -0.3160 -0.7342
+9 H 0.0224 1.9824 -3.3101
+
+
+Energy: -284.631182 Convergence criteria Is converged
+Maximum Force: 0.002834 0.002850 Yes
+RMS Force: 0.000707 0.001900 Yes
+Maximum Displacement: 0.000576 0.003150 Yes
+RMS Displacement: 0.000152 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 19/73: [394.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8289 -1.1494 -1.0224
+1 C -0.5948 -0.5988 -1.5525
+2 C -0.8669 0.6532 -2.3466
+3 O -1.9521 1.0974 -2.6011
+4 O 0.2783 1.2246 -2.7694
+5 H -2.5703 -0.9753 -1.6878
+6 H -1.7379 -2.1494 -0.9274
+7 H -0.0366 -1.2800 -2.2028
+8 H 0.0838 -0.3294 -0.7429
+9 H 0.0267 1.9902 -3.3001
+
+
+Energy: -284.631189 Convergence criteria Is converged
+Maximum Force: 0.002824 0.002850 Yes
+RMS Force: 0.000753 0.001900 Yes
+Maximum Displacement: 0.000577 0.003150 Yes
+RMS Displacement: 0.000177 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 20/73: [399.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8357 -1.1485 -1.0357
+1 C -0.5984 -0.6034 -1.5631
+2 C -0.8672 0.6554 -2.3480
+3 O -1.9510 1.1006 -2.6054
+4 O 0.2803 1.2304 -2.7606
+5 H -2.5597 -1.0392 -1.7336
+6 H -1.7237 -2.1379 -0.8733
+7 H -0.0437 -1.2829 -2.2190
+8 H 0.0816 -0.3425 -0.7519
+9 H 0.0309 1.9982 -3.2892
+
+
+Energy: -284.631167 Convergence criteria Is converged
+Maximum Force: 0.002780 0.002850 Yes
+RMS Force: 0.000752 0.001900 Yes
+Maximum Displacement: 0.000573 0.003150 Yes
+RMS Displacement: 0.000177 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 21/73: [404.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8418 -1.1488 -1.0489
+1 C -0.6021 -0.6084 -1.5742
+2 C -0.8677 0.6573 -2.3497
+3 O -1.9499 1.1038 -2.6102
+4 O 0.2823 1.2360 -2.7516
+5 H -2.5464 -1.1063 -1.7740
+6 H -1.7109 -2.1230 -0.8205
+7 H -0.0504 -1.2859 -2.2352
+8 H 0.0790 -0.3551 -0.7613
+9 H 0.0351 2.0063 -3.2776
+
+
+Energy: -284.631097 Convergence criteria Is converged
+Maximum Force: 0.002733 0.002850 Yes
+RMS Force: 0.000747 0.001900 Yes
+Maximum Displacement: 0.000567 0.003150 Yes
+RMS Displacement: 0.000174 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 22/73: [409.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8472 -1.1505 -1.0622
+1 C -0.6057 -0.6136 -1.5856
+2 C -0.8684 0.6588 -2.3516
+3 O -1.9487 1.1074 -2.6149
+4 O 0.2842 1.2410 -2.7425
+5 H -2.5301 -1.1761 -1.8090
+6 H -1.6994 -2.1049 -0.7688
+7 H -0.0565 -1.2889 -2.2514
+8 H 0.0760 -0.3673 -0.7711
+9 H 0.0392 2.0142 -3.2654
+
+
+Energy: -284.630967 Convergence criteria Is converged
+Maximum Force: 0.002697 0.002850 Yes
+RMS Force: 0.000742 0.001900 Yes
+Maximum Displacement: 0.000564 0.003150 Yes
+RMS Displacement: 0.000173 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 23/73: [414.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8522 -1.1536 -1.0757
+1 C -0.6094 -0.6191 -1.5972
+2 C -0.8693 0.6601 -2.3536
+3 O -1.9474 1.1116 -2.6193
+4 O 0.2860 1.2453 -2.7336
+5 H -2.5108 -1.2485 -1.8386
+6 H -1.6893 -2.0836 -0.7181
+7 H -0.0619 -1.2917 -2.2675
+8 H 0.0728 -0.3790 -0.7812
+9 H 0.0432 2.0219 -3.2526
+
+
+Energy: -284.630768 Convergence criteria Is converged
+Maximum Force: 0.002660 0.002850 Yes
+RMS Force: 0.000735 0.001900 Yes
+Maximum Displacement: 0.000561 0.003150 Yes
+RMS Displacement: 0.000171 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 24/73: [419.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8566 -1.1584 -1.0895
+1 C -0.6132 -0.6247 -1.6090
+2 C -0.8704 0.6613 -2.3556
+3 O -1.9460 1.1165 -2.6231
+4 O 0.2878 1.2490 -2.7250
+5 H -2.4885 -1.3232 -1.8627
+6 H -1.6807 -2.0592 -0.6686
+7 H -0.0668 -1.2942 -2.2835
+8 H 0.0692 -0.3902 -0.7914
+9 H 0.0471 2.0293 -3.2395
+
+
+Energy: -284.630494 Convergence criteria Is converged
+Maximum Force: 0.002615 0.002850 Yes
+RMS Force: 0.000726 0.001900 Yes
+Maximum Displacement: 0.000556 0.003150 Yes
+RMS Displacement: 0.000170 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 25/73: [424.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8606 -1.1647 -1.1036
+1 C -0.6170 -0.6305 -1.6208
+2 C -0.8715 0.6623 -2.3575
+3 O -1.9447 1.1217 -2.6260
+4 O 0.2894 1.2519 -2.7168
+5 H -2.4634 -1.3996 -1.8813
+6 H -1.6736 -2.0316 -0.6206
+7 H -0.0710 -1.2962 -2.2994
+8 H 0.0655 -0.4010 -0.8018
+9 H 0.0510 2.0364 -3.2260
+
+
+Energy: -284.630140 Convergence criteria Is converged
+Maximum Force: 0.002568 0.002850 Yes
+RMS Force: 0.000717 0.001900 Yes
+Maximum Displacement: 0.000553 0.003150 Yes
+RMS Displacement: 0.000170 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 26/73: [429.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8641 -1.1728 -1.1181
+1 C -0.6208 -0.6362 -1.6326
+2 C -0.8727 0.6632 -2.3593
+3 O -1.9433 1.1274 -2.6281
+4 O 0.2910 1.2543 -2.7091
+5 H -2.4357 -1.4776 -1.8941
+6 H -1.6681 -2.0007 -0.5743
+7 H -0.0748 -1.2978 -2.3152
+8 H 0.0618 -0.4117 -0.8122
+9 H 0.0547 2.0431 -3.2125
+
+
+Energy: -284.629709 Convergence criteria Is converged
+Maximum Force: 0.002526 0.002850 Yes
+RMS Force: 0.000713 0.001900 Yes
+Maximum Displacement: 0.000549 0.003150 Yes
+RMS Displacement: 0.000170 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 27/73: [434.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8670 -1.1837 -1.1331
+1 C -0.6250 -0.6417 -1.6443
+2 C -0.8739 0.6646 -2.3611
+3 O -1.9414 1.1352 -2.6293
+4 O 0.2928 1.2558 -2.7020
+5 H -2.4058 -1.5583 -1.9010
+6 H -1.6641 -1.9666 -0.5292
+7 H -0.0783 -1.2983 -2.3310
+8 H 0.0578 -0.4219 -0.8226
+9 H 0.0587 2.0495 -3.1988
+
+
+Energy: -284.629236 Convergence criteria Is converged
+Maximum Force: 0.002502 0.002850 Yes
+RMS Force: 0.000720 0.001900 Yes
+Maximum Displacement: 0.000548 0.003150 Yes
+RMS Displacement: 0.000173 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 28/73: [439.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8691 -1.1984 -1.1488
+1 C -0.6297 -0.6468 -1.6558
+2 C -0.8756 0.6666 -2.3632
+3 O -1.9391 1.1465 -2.6293
+4 O 0.2948 1.2560 -2.6960
+5 H -2.3736 -1.6426 -1.9016
+6 H -1.6618 -1.9291 -0.4849
+7 H -0.0815 -1.2973 -2.3469
+8 H 0.0532 -0.4313 -0.8333
+9 H 0.0636 2.0554 -3.1850
+
+
+Energy: -284.628795 Convergence criteria Is converged
+Maximum Force: 0.002509 0.002850 Yes
+RMS Force: 0.000748 0.001900 Yes
+Maximum Displacement: 0.000554 0.003150 Yes
+RMS Displacement: 0.000184 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 29/73: [444.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8701 -1.2159 -1.1648
+1 C -0.6347 -0.6516 -1.6670
+2 C -0.8778 0.6689 -2.3648
+3 O -1.9371 1.1592 -2.6269
+4 O 0.2966 1.2547 -2.6914
+5 H -2.3381 -1.7282 -1.8968
+6 H -1.6620 -1.8879 -0.4426
+7 H -0.0842 -1.2949 -2.3628
+8 H 0.0484 -0.4399 -0.8437
+9 H 0.0695 2.0606 -3.1716
+
+
+Energy: -284.628430 Convergence criteria Is converged
+Maximum Force: 0.002534 0.002850 Yes
+RMS Force: 0.000781 0.001900 Yes
+Maximum Displacement: 0.000569 0.003150 Yes
+RMS Displacement: 0.000198 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 30/73: [449.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8700 -1.2342 -1.1807
+1 C -0.6388 -0.6566 -1.6775
+2 C -0.8801 0.6707 -2.3653
+3 O -1.9363 1.1701 -2.6212
+4 O 0.2977 1.2525 -2.6882
+5 H -2.2984 -1.8110 -1.8875
+6 H -1.6664 -1.8432 -0.4042
+7 H -0.0864 -1.2921 -2.3784
+8 H 0.0444 -0.4486 -0.8536
+9 H 0.0751 2.0652 -3.1590
+
+
+Energy: -284.628121 Convergence criteria Is converged
+Maximum Force: 0.002551 0.002850 Yes
+RMS Force: 0.000812 0.001900 Yes
+Maximum Displacement: 0.000591 0.003150 Yes
+RMS Displacement: 0.000214 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 31/73: [454.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8687 -1.2524 -1.1961
+1 C -0.6416 -0.6619 -1.6871
+2 C -0.8822 0.6718 -2.3648
+3 O -1.9364 1.1785 -2.6129
+4 O 0.2982 1.2502 -2.6862
+5 H -2.2546 -1.8897 -1.8738
+6 H -1.6755 -1.7952 -0.3702
+7 H -0.0882 -1.2895 -2.3935
+8 H 0.0423 -0.4579 -0.8629
+9 H 0.0793 2.0693 -3.1474
+
+
+Energy: -284.627846 Convergence criteria Is converged
+Maximum Force: 0.002503 0.002850 Yes
+RMS Force: 0.000848 0.001900 Yes
+Maximum Displacement: 0.000599 0.003150 Yes
+RMS Displacement: 0.000229 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 32/73: [459.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8661 -1.2703 -1.2109
+1 C -0.6429 -0.6674 -1.6956
+2 C -0.8838 0.6722 -2.3632
+3 O -1.9370 1.1848 -2.6026
+4 O 0.2981 1.2480 -2.6849
+5 H -2.2075 -1.9642 -1.8552
+6 H -1.6895 -1.7444 -0.3407
+7 H -0.0899 -1.2873 -2.4081
+8 H 0.0422 -0.4682 -0.8715
+9 H 0.0817 2.0729 -3.1367
+
+
+Energy: -284.627600 Convergence criteria Is converged
+Maximum Force: 0.002375 0.002850 Yes
+RMS Force: 0.000883 0.001900 Yes
+Maximum Displacement: 0.000582 0.003150 Yes
+RMS Displacement: 0.000243 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 33/73: [464.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8624 -1.2879 -1.2245
+1 C -0.6430 -0.6731 -1.7031
+2 C -0.8851 0.6719 -2.3608
+3 O -1.9378 1.1894 -2.5910
+4 O 0.2976 1.2460 -2.6842
+5 H -2.1575 -2.0340 -1.8315
+6 H -1.7080 -1.6918 -0.3159
+7 H -0.0917 -1.2856 -2.4224
+8 H 0.0444 -0.4791 -0.8798
+9 H 0.0824 2.0762 -3.1268
+
+
+Energy: -284.627391 Convergence criteria Is converged
+Maximum Force: 0.002214 0.002850 Yes
+RMS Force: 0.000917 0.001900 Yes
+Maximum Displacement: 0.000579 0.003150 Yes
+RMS Displacement: 0.000254 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 34/73: [469.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8575 -1.3052 -1.2369
+1 C -0.6420 -0.6789 -1.7095
+2 C -0.8862 0.6710 -2.3576
+3 O -1.9388 1.1928 -2.5786
+4 O 0.2966 1.2440 -2.6837
+5 H -2.1051 -2.0991 -1.8023
+6 H -1.7308 -1.6378 -0.2960
+7 H -0.0938 -1.2842 -2.4364
+8 H 0.0489 -0.4906 -0.8879
+9 H 0.0816 2.0789 -3.1174
+
+
+Energy: -284.627229 Convergence criteria Is converged
+Maximum Force: 0.002382 0.002850 Yes
+RMS Force: 0.000950 0.001900 Yes
+Maximum Displacement: 0.000603 0.003150 Yes
+RMS Displacement: 0.000264 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 35/73: [474.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8532 -1.3202 -1.2468
+1 C -0.6406 -0.6846 -1.7148
+2 C -0.8867 0.6701 -2.3536
+3 O -1.9387 1.1954 -2.5674
+4 O 0.2956 1.2428 -2.6833
+5 H -2.0532 -2.1571 -1.7673
+6 H -1.7533 -1.5902 -0.2826
+7 H -0.0967 -1.2827 -2.4476
+8 H 0.0546 -0.5010 -0.8950
+9 H 0.0792 2.0807 -3.1102
+
+
+Energy: -284.624847 Convergence criteria Is converged
+Maximum Force: 0.002789 0.002850 Yes
+RMS Force: 0.000960 0.001900 Yes
+Maximum Displacement: 0.000592 0.003150 Yes
+RMS Displacement: 0.000228 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 36/73: [479.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8388 -1.3441 -1.2591
+1 C -0.6346 -0.6924 -1.7197
+2 C -0.8885 0.6665 -2.3486
+3 O -1.9413 1.1959 -2.5474
+4 O 0.2930 1.2400 -2.6843
+5 H -1.9913 -2.2203 -1.7275
+6 H -1.8026 -1.5124 -0.2684
+7 H -0.1003 -1.2796 -2.4680
+8 H 0.0708 -0.5185 -0.9062
+9 H 0.0746 2.0839 -3.0979
+
+
+Energy: -284.624946 Convergence criteria Is converged
+Maximum Force: 0.002403 0.002850 Yes
+RMS Force: 0.000647 0.001900 Yes
+Maximum Displacement: 0.000503 0.003150 Yes
+RMS Displacement: 0.000153 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 37/73: [484.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8361 -1.3545 -1.2655
+1 C -0.6317 -0.6970 -1.7221
+2 C -0.8883 0.6648 -2.3431
+3 O -1.9422 1.1940 -2.5361
+4 O 0.2913 1.2391 -2.6843
+5 H -1.9404 -2.2632 -1.6816
+6 H -1.8263 -1.4707 -0.2672
+7 H -0.1018 -1.2807 -2.4772
+8 H 0.0794 -0.5284 -0.9126
+9 H 0.0705 2.0853 -3.0923
+
+
+Energy: -284.624920 Convergence criteria Is converged
+Maximum Force: 0.002584 0.002850 Yes
+RMS Force: 0.000884 0.001900 Yes
+Maximum Displacement: 0.000529 0.003150 Yes
+RMS Displacement: 0.000234 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 38/73: [489.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8215 -1.3713 -1.2740
+1 C -0.6239 -0.7048 -1.7249
+2 C -0.8889 0.6598 -2.3359
+3 O -1.9461 1.1883 -2.5146
+4 O 0.2863 1.2371 -2.6837
+5 H -1.8822 -2.3086 -1.6316
+6 H -1.8745 -1.3994 -0.2702
+7 H -0.1054 -1.2803 -2.4926
+8 H 0.0989 -0.5449 -0.9224
+9 H 0.0643 2.0868 -3.0835
+
+
+Energy: -284.627342 Convergence criteria Is converged
+Maximum Force: 0.002265 0.002850 Yes
+RMS Force: 0.000640 0.001900 Yes
+Maximum Displacement: 0.000457 0.003150 Yes
+RMS Displacement: 0.000145 0.002100 Yes
+
+SDCG converged at iteration 21 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 39/73: [494.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8186 -1.3804 -1.2785
+1 C -0.6203 -0.7095 -1.7265
+2 C -0.8883 0.6575 -2.3299
+3 O -1.9468 1.1852 -2.5025
+4 O 0.2843 1.2365 -2.6835
+5 H -1.8343 -2.3401 -1.5766
+6 H -1.8982 -1.3597 -0.2765
+7 H -0.1061 -1.2821 -2.5005
+8 H 0.1083 -0.5544 -0.9283
+9 H 0.0589 2.0875 -3.0789
+
+
+Energy: -284.627419 Convergence criteria Is converged
+Maximum Force: 0.002633 0.002850 Yes
+RMS Force: 0.000876 0.001900 Yes
+Maximum Displacement: 0.000554 0.003150 Yes
+RMS Displacement: 0.000233 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 40/73: [499.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8119 -1.3914 -1.2827
+1 C -0.6155 -0.7155 -1.7288
+2 C -0.8887 0.6537 -2.3237
+3 O -1.9485 1.1817 -2.4871
+4 O 0.2812 1.2352 -2.6822
+5 H -1.7851 -2.3686 -1.5179
+6 H -1.9279 -1.3111 -0.2866
+7 H -0.1077 -1.2833 -2.5099
+8 H 0.1200 -0.5652 -0.9348
+9 H 0.0533 2.0875 -3.0733
+
+
+Energy: -284.627570 Convergence criteria Is converged
+Maximum Force: 0.002828 0.002850 Yes
+RMS Force: 0.000856 0.001900 Yes
+Maximum Displacement: 0.000590 0.003150 Yes
+RMS Displacement: 0.000195 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 41/73: [504.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.8045 -1.4021 -1.2860
+1 C -0.6100 -0.7214 -1.7304
+2 C -0.8890 0.6496 -2.3171
+3 O -1.9503 1.1775 -2.4707
+4 O 0.2778 1.2336 -2.6817
+5 H -1.7382 -2.3913 -1.4549
+6 H -1.9590 -1.2628 -0.3012
+7 H -0.1088 -1.2849 -2.5190
+8 H 0.1328 -0.5758 -0.9416
+9 H 0.0471 2.0875 -3.0674
+
+
+Energy: -284.627758 Convergence criteria Is converged
+Maximum Force: 0.002812 0.002850 Yes
+RMS Force: 0.000865 0.001900 Yes
+Maximum Displacement: 0.000591 0.003150 Yes
+RMS Displacement: 0.000197 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 42/73: [509.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7970 -1.4121 -1.2883
+1 C -0.6041 -0.7274 -1.7318
+2 C -0.8890 0.6451 -2.3104
+3 O -1.9520 1.1731 -2.4533
+4 O 0.2742 1.2319 -2.6818
+5 H -1.6941 -2.4080 -1.3886
+6 H -1.9897 -1.2157 -0.3197
+7 H -0.1094 -1.2870 -2.5273
+8 H 0.1457 -0.5861 -0.9480
+9 H 0.0402 2.0876 -3.0615
+
+
+Energy: -284.627965 Convergence criteria Is converged
+Maximum Force: 0.002709 0.002850 Yes
+RMS Force: 0.000856 0.001900 Yes
+Maximum Displacement: 0.000575 0.003150 Yes
+RMS Displacement: 0.000195 0.002100 Yes
+
+SDCG converged at iteration 17 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 43/73: [514.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7899 -1.4216 -1.2896
+1 C -0.5982 -0.7331 -1.7329
+2 C -0.8889 0.6407 -2.3037
+3 O -1.9534 1.1687 -2.4353
+4 O 0.2705 1.2300 -2.6823
+5 H -1.6530 -2.4184 -1.3195
+6 H -2.0187 -1.1706 -0.3415
+7 H -0.1094 -1.2896 -2.5350
+8 H 0.1575 -0.5958 -0.9539
+9 H 0.0331 2.0874 -3.0558
+
+
+Energy: -284.628180 Convergence criteria Is converged
+Maximum Force: 0.002791 0.002850 Yes
+RMS Force: 0.000962 0.001900 Yes
+Maximum Displacement: 0.000623 0.003150 Yes
+RMS Displacement: 0.000263 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 44/73: [519.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7824 -1.4306 -1.2902
+1 C -0.5921 -0.7390 -1.7342
+2 C -0.8886 0.6360 -2.2969
+3 O -1.9548 1.1640 -2.4157
+4 O 0.2666 1.2280 -2.6837
+5 H -1.6149 -2.4228 -1.2484
+6 H -2.0475 -1.1265 -0.3668
+7 H -0.1090 -1.2926 -2.5418
+8 H 0.1691 -0.6050 -0.9594
+9 H 0.0256 2.0873 -3.0505
+
+
+Energy: -284.628415 Convergence criteria Is converged
+Maximum Force: 0.002748 0.002850 Yes
+RMS Force: 0.000973 0.001900 Yes
+Maximum Displacement: 0.000623 0.003150 Yes
+RMS Displacement: 0.000264 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 45/73: [524.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7747 -1.4390 -1.2898
+1 C -0.5858 -0.7450 -1.7353
+2 C -0.8879 0.6312 -2.2898
+3 O -1.9561 1.1588 -2.3941
+4 O 0.2626 1.2259 -2.6859
+5 H -1.5802 -2.4212 -1.1757
+6 H -2.0758 -1.0834 -0.3959
+7 H -0.1081 -1.2961 -2.5479
+8 H 0.1803 -0.6137 -0.9644
+9 H 0.0179 2.0872 -3.0454
+
+
+Energy: -284.628680 Convergence criteria Is converged
+Maximum Force: 0.002738 0.002850 Yes
+RMS Force: 0.001008 0.001900 Yes
+Maximum Displacement: 0.000627 0.003150 Yes
+RMS Displacement: 0.000266 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 46/73: [529.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7664 -1.4467 -1.2886
+1 C -0.5789 -0.7512 -1.7364
+2 C -0.8869 0.6260 -2.2825
+3 O -1.9575 1.1526 -2.3695
+4 O 0.2580 1.2238 -2.6892
+5 H -1.5491 -2.4133 -1.1018
+6 H -2.1043 -1.0405 -0.4295
+7 H -0.1064 -1.3002 -2.5533
+8 H 0.1914 -0.6221 -0.9691
+9 H 0.0096 2.0872 -3.0408
+
+
+Energy: -284.628998 Convergence criteria Is converged
+Maximum Force: 0.002767 0.002850 Yes
+RMS Force: 0.001082 0.001900 Yes
+Maximum Displacement: 0.000640 0.003150 Yes
+RMS Displacement: 0.000276 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 47/73: [534.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7577 -1.4533 -1.2865
+1 C -0.5711 -0.7577 -1.7374
+2 C -0.8854 0.6204 -2.2745
+3 O -1.9587 1.1451 -2.3415
+4 O 0.2528 1.2215 -2.6939
+5 H -1.5222 -2.3992 -1.0272
+6 H -2.1331 -0.9974 -0.4684
+7 H -0.1036 -1.3050 -2.5581
+8 H 0.2029 -0.6304 -0.9733
+9 H 0.0004 2.0873 -3.0366
+
+
+Energy: -284.629393 Convergence criteria Is converged
+Maximum Force: 0.002791 0.002850 Yes
+RMS Force: 0.001164 0.001900 Yes
+Maximum Displacement: 0.000652 0.003150 Yes
+RMS Displacement: 0.000289 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 48/73: [539.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7486 -1.4588 -1.2833
+1 C -0.5627 -0.7644 -1.7382
+2 C -0.8834 0.6147 -2.2660
+3 O -1.9592 1.1374 -2.3109
+4 O 0.2469 1.2191 -2.7000
+5 H -1.4998 -2.3789 -0.9524
+6 H -2.1619 -0.9560 -0.5115
+7 H -0.0996 -1.3104 -2.5623
+8 H 0.2146 -0.6388 -0.9771
+9 H -0.0099 2.0875 -3.0328
+
+
+Energy: -284.629837 Convergence criteria Is converged
+Maximum Force: 0.002752 0.002850 Yes
+RMS Force: 0.001173 0.001900 Yes
+Maximum Displacement: 0.000659 0.003150 Yes
+RMS Displacement: 0.000295 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 49/73: [544.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7402 -1.4638 -1.2788
+1 C -0.5547 -0.7708 -1.7388
+2 C -0.8810 0.6098 -2.2576
+3 O -1.9585 1.1316 -2.2809
+4 O 0.2411 1.2167 -2.7070
+5 H -1.4811 -2.3529 -0.8780
+6 H -2.1897 -0.9198 -0.5558
+7 H -0.0955 -1.3155 -2.5658
+8 H 0.2257 -0.6468 -0.9807
+9 H -0.0205 2.0875 -3.0296
+
+
+Energy: -284.630235 Convergence criteria Is converged
+Maximum Force: 0.002628 0.002850 Yes
+RMS Force: 0.001103 0.001900 Yes
+Maximum Displacement: 0.000646 0.003150 Yes
+RMS Displacement: 0.000284 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 50/73: [549.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7326 -1.4688 -1.2729
+1 C -0.5481 -0.7763 -1.7393
+2 C -0.8786 0.6060 -2.2493
+3 O -1.9567 1.1279 -2.2524
+4 O 0.2357 1.2142 -2.7139
+5 H -1.4647 -2.3216 -0.8045
+6 H -2.2158 -0.8894 -0.6000
+7 H -0.0924 -1.3198 -2.5688
+8 H 0.2354 -0.6541 -0.9843
+9 H -0.0301 2.0871 -3.0272
+
+
+Energy: -284.630541 Convergence criteria Is converged
+Maximum Force: 0.002519 0.002850 Yes
+RMS Force: 0.001037 0.001900 Yes
+Maximum Displacement: 0.000628 0.003150 Yes
+RMS Displacement: 0.000268 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 51/73: [554.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7253 -1.4737 -1.2657
+1 C -0.5426 -0.7812 -1.7395
+2 C -0.8763 0.6029 -2.2411
+3 O -1.9545 1.1254 -2.2248
+4 O 0.2305 1.2115 -2.7205
+5 H -1.4506 -2.2851 -0.7323
+6 H -2.2409 -0.8635 -0.6455
+7 H -0.0907 -1.3236 -2.5717
+8 H 0.2445 -0.6608 -0.9880
+9 H -0.0386 2.0863 -3.0254
+
+
+Energy: -284.630770 Convergence criteria Is converged
+Maximum Force: 0.002467 0.002850 Yes
+RMS Force: 0.001006 0.001900 Yes
+Maximum Displacement: 0.000621 0.003150 Yes
+RMS Displacement: 0.000259 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 52/73: [559.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7179 -1.4782 -1.2569
+1 C -0.5377 -0.7857 -1.7394
+2 C -0.8740 0.6003 -2.2327
+3 O -1.9518 1.1238 -2.1976
+4 O 0.2256 1.2087 -2.7268
+5 H -1.4393 -2.2437 -0.6614
+6 H -2.2653 -0.8414 -0.6931
+7 H -0.0903 -1.3268 -2.5746
+8 H 0.2534 -0.6671 -0.9922
+9 H -0.0464 2.0853 -3.0241
+
+
+Energy: -284.630940 Convergence criteria Is converged
+Maximum Force: 0.002428 0.002850 Yes
+RMS Force: 0.000983 0.001900 Yes
+Maximum Displacement: 0.000620 0.003150 Yes
+RMS Displacement: 0.000256 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 53/73: [564.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7104 -1.4823 -1.2465
+1 C -0.5334 -0.7896 -1.7388
+2 C -0.8718 0.5982 -2.2241
+3 O -1.9486 1.1233 -2.1716
+4 O 0.2208 1.2060 -2.7325
+5 H -1.4309 -2.1976 -0.5923
+6 H -2.2889 -0.8235 -0.7423
+7 H -0.0915 -1.3296 -2.5775
+8 H 0.2626 -0.6733 -0.9969
+9 H -0.0537 2.0841 -3.0229
+
+
+Energy: -284.631053 Convergence criteria Is converged
+Maximum Force: 0.002381 0.002850 Yes
+RMS Force: 0.000951 0.001900 Yes
+Maximum Displacement: 0.000615 0.003150 Yes
+RMS Displacement: 0.000250 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 54/73: [569.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.7029 -1.4859 -1.2346
+1 C -0.5298 -0.7929 -1.7378
+2 C -0.8697 0.5968 -2.2156
+3 O -1.9451 1.1239 -2.1473
+4 O 0.2166 1.2034 -2.7375
+5 H -1.4253 -2.1471 -0.5254
+6 H -2.3117 -0.8102 -0.7927
+7 H -0.0945 -1.3319 -2.5806
+8 H 0.2718 -0.6793 -1.0022
+9 H -0.0602 2.0827 -3.0220
+
+
+Energy: -284.631116 Convergence criteria Is converged
+Maximum Force: 0.002342 0.002850 Yes
+RMS Force: 0.000916 0.001900 Yes
+Maximum Displacement: 0.000611 0.003150 Yes
+RMS Displacement: 0.000244 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 55/73: [574.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6952 -1.4887 -1.2212
+1 C -0.5269 -0.7956 -1.7365
+2 C -0.8675 0.5961 -2.2071
+3 O -1.9412 1.1255 -2.1249
+4 O 0.2129 1.2011 -2.7415
+5 H -1.4224 -2.0924 -0.4610
+6 H -2.3337 -0.8017 -0.8438
+7 H -0.0996 -1.3338 -2.5837
+8 H 0.2812 -0.6853 -1.0081
+9 H -0.0660 2.0813 -3.0211
+
+
+Energy: -284.631140 Convergence criteria Is converged
+Maximum Force: 0.002328 0.002850 Yes
+RMS Force: 0.000886 0.001900 Yes
+Maximum Displacement: 0.000613 0.003150 Yes
+RMS Displacement: 0.000239 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 56/73: [579.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6875 -1.4906 -1.2063
+1 C -0.5246 -0.7977 -1.7348
+2 C -0.8653 0.5960 -2.1989
+3 O -1.9371 1.1278 -2.1047
+4 O 0.2099 1.1993 -2.7445
+5 H -1.4219 -2.0336 -0.3996
+6 H -2.3554 -0.7986 -0.8953
+7 H -0.1069 -1.3354 -2.5870
+8 H 0.2908 -0.6915 -1.0148
+9 H -0.0709 2.0801 -3.0202
+
+
+Energy: -284.631145 Convergence criteria Is converged
+Maximum Force: 0.002341 0.002850 Yes
+RMS Force: 0.000864 0.001900 Yes
+Maximum Displacement: 0.000619 0.003150 Yes
+RMS Displacement: 0.000237 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 57/73: [584.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6797 -1.4913 -1.1901
+1 C -0.5230 -0.7992 -1.7329
+2 C -0.8629 0.5966 -2.1911
+3 O -1.9329 1.1309 -2.0866
+4 O 0.2078 1.1981 -2.7465
+5 H -1.4240 -1.9709 -0.3414
+6 H -2.3767 -0.8011 -0.9469
+7 H -0.1164 -1.3370 -2.5904
+8 H 0.3006 -0.6979 -1.0223
+9 H -0.0748 2.0793 -3.0192
+
+
+Energy: -284.631155 Convergence criteria Is converged
+Maximum Force: 0.002368 0.002850 Yes
+RMS Force: 0.000854 0.001900 Yes
+Maximum Displacement: 0.000629 0.003150 Yes
+RMS Displacement: 0.000236 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 58/73: [589.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6720 -1.4907 -1.1726
+1 C -0.5219 -0.8000 -1.7308
+2 C -0.8604 0.5979 -2.1836
+3 O -1.9286 1.1346 -2.0706
+4 O 0.2065 1.1974 -2.7477
+5 H -1.4285 -1.9045 -0.2868
+6 H -2.3975 -0.8095 -0.9981
+7 H -0.1281 -1.3384 -2.5938
+8 H 0.3105 -0.7048 -1.0305
+9 H -0.0776 2.0789 -3.0181
+
+
+Energy: -284.631192 Convergence criteria Is converged
+Maximum Force: 0.002384 0.002850 Yes
+RMS Force: 0.000855 0.001900 Yes
+Maximum Displacement: 0.000637 0.003150 Yes
+RMS Displacement: 0.000238 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 59/73: [594.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6650 -1.4898 -1.1542
+1 C -0.5213 -0.8001 -1.7285
+2 C -0.8578 0.6002 -2.1766
+3 O -1.9234 1.1399 -2.0574
+4 O 0.2071 1.1979 -2.7485
+5 H -1.4358 -1.8357 -0.2366
+6 H -2.4180 -0.8246 -1.0471
+7 H -0.1417 -1.3395 -2.5970
+8 H 0.3202 -0.7116 -1.0394
+9 H -0.0800 2.0789 -3.0172
+
+
+Energy: -284.628965 Convergence criteria Is converged
+Maximum Force: 0.002409 0.002850 Yes
+RMS Force: 0.000879 0.001900 Yes
+Maximum Displacement: 0.000647 0.003150 Yes
+RMS Displacement: 0.000253 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 60/73: [599.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6578 -1.4868 -1.1353
+1 C -0.5216 -0.7997 -1.7262
+2 C -0.8553 0.6028 -2.1701
+3 O -1.9192 1.1448 -2.0452
+4 O 0.2072 1.1984 -2.7480
+5 H -1.4453 -1.7635 -0.1909
+6 H -2.4366 -0.8445 -1.0958
+7 H -0.1568 -1.3406 -2.6003
+8 H 0.3294 -0.7190 -1.0485
+9 H -0.0803 2.0794 -3.0161
+
+
+Energy: -284.629101 Convergence criteria Is converged
+Maximum Force: 0.002362 0.002850 Yes
+RMS Force: 0.000869 0.001900 Yes
+Maximum Displacement: 0.000644 0.003150 Yes
+RMS Displacement: 0.000247 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 61/73: [604.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6512 -1.4826 -1.1165
+1 C -0.5224 -0.7990 -1.7239
+2 C -0.8529 0.6057 -2.1641
+3 O -1.9152 1.1498 -2.0348
+4 O 0.2080 1.1992 -2.7469
+5 H -1.4576 -1.6889 -0.1504
+6 H -2.4532 -0.8687 -1.1425
+7 H -0.1729 -1.3417 -2.6033
+8 H 0.3380 -0.7268 -1.0579
+9 H -0.0797 2.0803 -3.0147
+
+
+Energy: -284.629299 Convergence criteria Is converged
+Maximum Force: 0.002240 0.002850 Yes
+RMS Force: 0.000860 0.001900 Yes
+Maximum Displacement: 0.000616 0.003150 Yes
+RMS Displacement: 0.000244 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 62/73: [609.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6454 -1.4775 -1.0982
+1 C -0.5235 -0.7981 -1.7217
+2 C -0.8506 0.6089 -2.1586
+3 O -1.9115 1.1549 -2.0260
+4 O 0.2092 1.2005 -2.7454
+5 H -1.4727 -1.6126 -0.1157
+6 H -2.4673 -0.8966 -1.1864
+7 H -0.1897 -1.3429 -2.6060
+8 H 0.3458 -0.7348 -1.0673
+9 H -0.0784 2.0817 -3.0129
+
+
+Energy: -284.629552 Convergence criteria Is converged
+Maximum Force: 0.002120 0.002850 Yes
+RMS Force: 0.000847 0.001900 Yes
+Maximum Displacement: 0.000593 0.003150 Yes
+RMS Displacement: 0.000241 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 63/73: [614.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6402 -1.4719 -1.0805
+1 C -0.5251 -0.7969 -1.7197
+2 C -0.8486 0.6122 -2.1538
+3 O -1.9081 1.1603 -2.0186
+4 O 0.2107 1.2019 -2.7434
+5 H -1.4905 -1.5351 -0.0870
+6 H -2.4788 -0.9276 -1.2274
+7 H -0.2070 -1.3441 -2.6085
+8 H 0.3527 -0.7428 -1.0764
+9 H -0.0764 2.0834 -3.0107
+
+
+Energy: -284.629850 Convergence criteria Is converged
+Maximum Force: 0.001987 0.002850 Yes
+RMS Force: 0.000831 0.001900 Yes
+Maximum Displacement: 0.000566 0.003150 Yes
+RMS Displacement: 0.000236 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 64/73: [619.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6357 -1.4659 -1.0636
+1 C -0.5271 -0.7956 -1.7178
+2 C -0.8468 0.6158 -2.1494
+3 O -1.9049 1.1660 -2.0124
+4 O 0.2126 1.2035 -2.7410
+5 H -1.5109 -1.4571 -0.0644
+6 H -2.4879 -0.9612 -1.2653
+7 H -0.2245 -1.3452 -2.6107
+8 H 0.3588 -0.7506 -1.0854
+9 H -0.0738 2.0853 -3.0082
+
+
+Energy: -284.630181 Convergence criteria Is converged
+Maximum Force: 0.001850 0.002850 Yes
+RMS Force: 0.000815 0.001900 Yes
+Maximum Displacement: 0.000537 0.003150 Yes
+RMS Displacement: 0.000232 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 65/73: [624.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6318 -1.4595 -1.0474
+1 C -0.5295 -0.7942 -1.7162
+2 C -0.8454 0.6194 -2.1454
+3 O -1.9019 1.1723 -2.0073
+4 O 0.2147 1.2050 -2.7384
+5 H -1.5339 -1.3793 -0.0480
+6 H -2.4946 -0.9972 -1.3002
+7 H -0.2422 -1.3464 -2.6127
+8 H 0.3639 -0.7580 -1.0942
+9 H -0.0706 2.0873 -3.0054
+
+
+Energy: -284.630527 Convergence criteria Is converged
+Maximum Force: 0.001846 0.002850 Yes
+RMS Force: 0.000800 0.001900 Yes
+Maximum Displacement: 0.000506 0.003150 Yes
+RMS Displacement: 0.000227 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 66/73: [629.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6284 -1.4529 -1.0319
+1 C -0.5323 -0.7926 -1.7148
+2 C -0.8442 0.6231 -2.1418
+3 O -1.8990 1.1789 -2.0027
+4 O 0.2170 1.2064 -2.7355
+5 H -1.5595 -1.3022 -0.0378
+6 H -2.4990 -1.0353 -1.3322
+7 H -0.2600 -1.3476 -2.6144
+8 H 0.3682 -0.7650 -1.1028
+9 H -0.0668 2.0893 -3.0024
+
+
+Energy: -284.630868 Convergence criteria Is converged
+Maximum Force: 0.001943 0.002850 Yes
+RMS Force: 0.000784 0.001900 Yes
+Maximum Displacement: 0.000476 0.003150 Yes
+RMS Displacement: 0.000221 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 67/73: [634.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6254 -1.4457 -1.0172
+1 C -0.5353 -0.7910 -1.7138
+2 C -0.8433 0.6267 -2.1385
+3 O -1.8962 1.1857 -1.9984
+4 O 0.2193 1.2077 -2.7325
+5 H -1.5876 -1.2260 -0.0338
+6 H -2.5013 -1.0749 -1.3616
+7 H -0.2775 -1.3489 -2.6159
+8 H 0.3717 -0.7714 -1.1113
+9 H -0.0626 2.0913 -2.9991
+
+
+Energy: -284.631182 Convergence criteria Is converged
+Maximum Force: 0.002000 0.002850 Yes
+RMS Force: 0.000762 0.001900 Yes
+Maximum Displacement: 0.000443 0.003150 Yes
+RMS Displacement: 0.000215 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 68/73: [639.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6231 -1.4379 -1.0033
+1 C -0.5386 -0.7895 -1.7131
+2 C -0.8425 0.6301 -2.1354
+3 O -1.8935 1.1923 -1.9935
+4 O 0.2215 1.2087 -2.7297
+5 H -1.6181 -1.1511 -0.0361
+6 H -2.5014 -1.1156 -1.3884
+7 H -0.2946 -1.3504 -2.6172
+8 H 0.3744 -0.7772 -1.1195
+9 H -0.0582 2.0933 -2.9955
+
+
+Energy: -284.631453 Convergence criteria Is converged
+Maximum Force: 0.002013 0.002850 Yes
+RMS Force: 0.000733 0.001900 Yes
+Maximum Displacement: 0.000409 0.003150 Yes
+RMS Displacement: 0.000207 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 69/73: [644.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6215 -1.4294 -0.9903
+1 C -0.5418 -0.7882 -1.7129
+2 C -0.8418 0.6331 -2.1325
+3 O -1.8907 1.1983 -1.9874
+4 O 0.2234 1.2095 -2.7275
+5 H -1.6509 -1.0775 -0.0448
+6 H -2.4997 -1.1568 -1.4130
+7 H -0.3107 -1.3523 -2.6184
+8 H 0.3763 -0.7825 -1.1272
+9 H -0.0539 2.0954 -2.9917
+
+
+Energy: -284.631670 Convergence criteria Is converged
+Maximum Force: 0.001986 0.002850 Yes
+RMS Force: 0.000700 0.001900 Yes
+Maximum Displacement: 0.000379 0.003150 Yes
+RMS Displacement: 0.000199 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 70/73: [649.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6208 -1.4200 -0.9783
+1 C -0.5449 -0.7872 -1.7131
+2 C -0.8409 0.6355 -2.1298
+3 O -1.8875 1.2036 -1.9792
+4 O 0.2248 1.2100 -2.7261
+5 H -1.6860 -1.0053 -0.0598
+6 H -2.4963 -1.1987 -1.4356
+7 H -0.3256 -1.3545 -2.6195
+8 H 0.3776 -0.7875 -1.1343
+9 H -0.0498 2.0976 -2.9878
+
+
+Energy: -284.631835 Convergence criteria Is converged
+Maximum Force: 0.001927 0.002850 Yes
+RMS Force: 0.000670 0.001900 Yes
+Maximum Displacement: 0.000358 0.003150 Yes
+RMS Displacement: 0.000194 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 71/73: [654.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6211 -1.4095 -0.9673
+1 C -0.5478 -0.7865 -1.7137
+2 C -0.8399 0.6377 -2.1271
+3 O -1.8838 1.2086 -1.9688
+4 O 0.2257 1.2103 -2.7260
+5 H -1.7233 -0.9348 -0.0810
+6 H -2.4913 -1.2412 -1.4564
+7 H -0.3392 -1.3571 -2.6205
+8 H 0.3782 -0.7923 -1.1407
+9 H -0.0462 2.1000 -2.9837
+
+
+Energy: -284.631959 Convergence criteria Is converged
+Maximum Force: 0.001897 0.002850 Yes
+RMS Force: 0.000656 0.001900 Yes
+Maximum Displacement: 0.000359 0.003150 Yes
+RMS Displacement: 0.000192 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 72/73: [659.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6223 -1.3986 -0.9568
+1 C -0.5510 -0.7859 -1.7147
+2 C -0.8386 0.6399 -2.1245
+3 O -1.8791 1.2145 -1.9573
+4 O 0.2262 1.2102 -2.7272
+5 H -1.7630 -0.8679 -0.1075
+6 H -2.4846 -1.2849 -1.4748
+7 H -0.3515 -1.3596 -2.6215
+8 H 0.3781 -0.7966 -1.1465
+9 H -0.0429 2.1023 -2.9798
+
+
+Energy: -284.632033 Convergence criteria Is converged
+Maximum Force: 0.001980 0.002850 Yes
+RMS Force: 0.000664 0.001900 Yes
+Maximum Displacement: 0.000386 0.003150 Yes
+RMS Displacement: 0.000194 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+----------------------------------------------------------------------
+ Scanning combination 73/73: [664.09]
+
+======================================================================
+SDCG Parameters
+======================================================================
+mode: SD+CG
+max_step: 0.2
+max_iter: 256
+sd_enabled: True
+cg_enabled: True
+sd_max_iter: 50
+cg_switch_fmax: 0.0
+cg_restart_thresh: 0.2
+cg_beta_method: prp+
+diis_enabled: True
+diis_store_every: 5
+diis_memory: 6
+verbose: 0
+======================================================================
+
+
+ Coordinates
+----------------------------------------------------------------------
+0 N -1.6241 -1.3877 -0.9467
+1 C -0.5547 -0.7849 -1.7159
+2 C -0.8370 0.6428 -2.1220
+3 O -1.8734 1.2222 -1.9459
+4 O 0.2268 1.2098 -2.7293
+5 H -1.8049 -0.8061 -0.1383
+6 H -2.4761 -1.3304 -1.4903
+7 H -0.3634 -1.3613 -2.6227
+8 H 0.3770 -0.8003 -1.1521
+9 H -0.0393 2.1044 -2.9763
+
+
+Energy: -284.632027 Convergence criteria Is converged
+Maximum Force: 0.002170 0.002850 Yes
+RMS Force: 0.000687 0.001900 Yes
+Maximum Displacement: 0.000435 0.003150 Yes
+RMS Displacement: 0.000199 0.002100 Yes
+
+SDCG converged at iteration 16 (phase: SD).
+
+======================================================================
+Scan completed! Total points: 73Results saved to: /home/axie/MAPLE/MAPLE-fork/example/scan/sdcg/glycine_backbone_torsion_scan_final.xyz
+Energy range: -284.632033 to -284.624847 Hartree
+
+
+
+Program started: 2026-05-15 22:08:52
+
+======================================================================
+ TIMING SUMMARY
+======================================================================
+Input Reading....................................... 0.075 s ( 0.2 %)
+ Settings Parsing.................................... 0.074 s ( 98.5 %)
+ Coordinate Section Parsing.......................... 0.000 s ( 0.5 %)
+ Post-Processing Expansion........................... 0.000 s ( 0.1 %)
+MLP Initialization.................................. 0.185 s ( 0.4 %)
+Job Dispatching..................................... 47.962 s ( 99.5 %)
+ Scan................................................ 47.958 s ( 100.0 %)
+ Optimization (×73).................................. 47.935 s ( 100.0 %)
+======================================================================
+Total wall time: 48.222 s
+Total CPU time: 43.562 s
+======================================================================
+
+Program ended: 2026-05-15 22:09:40
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 48 seconds 221 msec
diff --git a/example/scan/sdcg/glycine_backbone_torsion_scan_final.xyz b/example/scan/sdcg/glycine_backbone_torsion_scan_final.xyz
new file mode 100644
index 0000000..4c0a062
--- /dev/null
+++ b/example/scan/sdcg/glycine_backbone_torsion_scan_final.xyz
@@ -0,0 +1,876 @@
+10
+Scanning combination 1/73: [304.0906] Energy = -284.6319847498
+N -1.6449860336 -1.2896529161 -0.9112800788
+C -0.4868249349 -0.5903025708 -1.4237734884
+C -0.8544479044 0.5469915092 -2.3502332872
+O -1.9762172227 0.8552837891 -2.6474389669
+O 0.2263586242 1.1990836008 -2.8248914805
+H -2.2483173911 -0.6169571391 -0.4555411927
+H -2.1863454460 -1.6272456177 -1.6965145138
+H 0.1697249955 -1.2749707373 -1.9622190775
+H 0.1099908912 -0.1864310776 -0.6054875050
+H -0.1131100147 1.8968303901 -3.4008763168
+10
+Scanning combination 2/73: [309.0906] Energy = -284.6319333492
+N -1.6504529675 -1.2838832275 -0.9035723915
+C -0.4929978441 -0.5885168957 -1.4302650441
+C -0.8599227240 0.5527319692 -2.3496073232
+O -1.9803523612 0.8676183142 -2.6448736788
+O 0.2281192844 1.1975002087 -2.8186340519
+H -2.2809107018 -0.5932516161 -0.5129895867
+H -2.1662984311 -1.6675745496 -1.6856646271
+H 0.1600802610 -1.2740278393 -1.9718003171
+H 0.1081905462 -0.1859497429 -0.6153729419
+H -0.0986505198 1.8974117681 -3.3981921785
+10
+Scanning combination 3/73: [314.0906] Energy = -284.6317665342
+N -1.6582857253 -1.2741803168 -0.8984100492
+C -0.4995914543 -0.5879148180 -1.4351959715
+C -0.8617008953 0.5588979403 -2.3490933231
+O -1.9804287676 0.8828373001 -2.6409684117
+O 0.2306291663 1.1978175924 -2.8160850672
+H -2.3146225030 -0.5719449984 -0.5761683079
+H -2.1430237691 -1.7152410491 -1.6698248784
+H 0.1478168911 -1.2754997581 -1.9804518000
+H 0.1081207031 -0.1883627723 -0.6232586615
+H -0.0896887560 1.9007237359 -3.3954249492
+10
+Scanning combination 4/73: [319.0906] Energy = -284.6315231919
+N -1.6672410906 -1.2640021167 -0.8946279249
+C -0.5061213112 -0.5871380428 -1.4400989152
+C -0.8623559966 0.5653176552 -2.3488765692
+O -1.9791674168 0.8997203580 -2.6364141049
+O 0.2336036070 1.1977859063 -2.8154715891
+H -2.3478408425 -0.5558098503 -0.6426499258
+H -2.1183997754 -1.7640609538 -1.6499986292
+H 0.1353328847 -1.2771233867 -1.9888633482
+H 0.1078837549 -0.1916083775 -0.6305826643
+H -0.0823098219 1.9048252686 -3.3920883855
+10
+Scanning combination 5/73: [324.0906] Energy = -284.6313181575
+N -1.6789788939 -1.2516763534 -0.8941580539
+C -0.5151332071 -0.5843530538 -1.4456734103
+C -0.8626402095 0.5743492309 -2.3504581313
+O -1.9758694449 0.9262318047 -2.6307708030
+O 0.2387795881 1.1963050842 -2.8175419989
+H -2.3832114359 -0.5449647397 -0.7139006821
+H -2.0871090145 -1.8306232571 -1.6160512533
+H 0.1178570374 -1.2771336774 -2.0001313433
+H 0.1072302688 -0.1951029408 -0.6391413191
+H -0.0714938478 1.9113537982 -3.3872017362
+10
+Scanning combination 6/73: [329.0906] Energy = -284.6309963332
+N -1.6879929947 -1.2438891619 -0.8921599297
+C -0.5215841896 -0.5838988632 -1.4515893263
+C -0.8630114468 0.5812608076 -2.3499528769
+O -1.9738246981 0.9439694656 -2.6260807322
+O 0.2421164122 1.1948264834 -2.8187241154
+H -2.4138426469 -0.5448257889 -0.7816654631
+H -2.0637648750 -1.8705478158 -1.5911569179
+H 0.1090745852 -1.2770458985 -2.0085638379
+H 0.1042660153 -0.1980132982 -0.6462808278
+H -0.0638606589 1.9147613553 -3.3843994337
+10
+Scanning combination 7/73: [334.0906] Energy = -284.6306869807
+N -1.6993159721 -1.2338105522 -0.8938268810
+C -0.5287080195 -0.5827956106 -1.4572620450
+C -0.8632083193 0.5888465101 -2.3494744629
+O -1.9713236747 0.9641545625 -2.6194980224
+O 0.2457714591 1.1938063313 -2.8196534204
+H -2.4436130849 -0.5469031163 -0.8549411080
+H -2.0353928237 -1.9182887408 -1.5574894114
+H 0.0965687898 -1.2767888261 -2.0190504785
+H 0.1024710873 -0.2023728056 -0.6534665970
+H -0.0554680224 1.9187927337 -3.3812878300
+10
+Scanning combination 8/73: [339.0906] Energy = -284.6303554024
+N -1.7111567332 -1.2236063292 -0.8972932230
+C -0.5355431752 -0.5814371966 -1.4629456297
+C -0.8632217932 0.5963711112 -2.3487029434
+O -1.9688929610 0.9829215465 -2.6127618397
+O 0.2493175345 1.1929775607 -2.8203901247
+H -2.4715155240 -0.5547277797 -0.9299490326
+H -2.0061995117 -1.9623822426 -1.5200440559
+H 0.0839763997 -1.2763704842 -2.0304845072
+H 0.1006932515 -0.2079957394 -0.6603562074
+H -0.0472195137 1.9228572229 -3.3779964328
+10
+Scanning combination 9/73: [344.0906] Energy = -284.6300143929
+N -1.7234028477 -1.2133025056 -0.9026870294
+C -0.5422588379 -0.5804612826 -1.4687338636
+C -0.8632040484 0.6035664058 -2.3476954620
+O -1.9665337101 1.0003572002 -2.6063646753
+O 0.2527467087 1.1924842359 -2.8206490067
+H -2.4971549228 -0.5679048906 -1.0060901485
+H -1.9763952409 -2.0030805173 -1.4787456073
+H 0.0710811765 -1.2755084687 -2.0429068648
+H 0.0992382070 -0.2147155849 -0.6669408629
+H -0.0390536943 1.9271603356 -3.3743695142
+10
+Scanning combination 10/73: [349.0906] Energy = -284.6296756688
+N -1.7358056774 -1.2033034153 -0.9096326932
+C -0.5485904678 -0.5795924054 -1.4747981141
+C -0.8632413775 0.6104754836 -2.3465142256
+O -1.9643857117 1.0161912455 -2.6007778417
+O 0.2559422268 1.1925387530 -2.8198811447
+H -2.5196587290 -0.5864334431 -1.0827357601
+H -1.9467902051 -2.0390877695 -1.4341566825
+H 0.0584670549 -1.2748468377 -2.0561704247
+H 0.0977581656 -0.2226160349 -0.6735090864
+H -0.0313550566 1.9313981798 -3.3702427361
+10
+Scanning combination 11/73: [354.0906] Energy = -284.6293759849
+N -1.7482572185 -1.1936850237 -0.9185461925
+C -0.5548784250 -0.5793891998 -1.4813325841
+C -0.8633545210 0.6171576189 -2.3454367189
+O -1.9622324717 1.0311917297 -2.5962845917
+O 0.2591327027 1.1933220356 -2.8181403569
+H -2.5392633954 -0.6102498917 -1.1593968215
+H -1.9174191261 -2.0716748259 -1.3851345489
+H 0.0458209413 -1.2739803389 -2.0704712206
+H 0.0963971557 -0.2315957654 -0.6800845949
+H -0.0238154374 1.9360225827 -3.3655032242
+10
+Scanning combination 12/73: [359.0906] Energy = -284.6291358688
+N -1.7605691250 -1.1848362401 -0.9291426461
+C -0.5610382292 -0.5796801964 -1.4885148242
+C -0.8635764345 0.6236378702 -2.3445957248
+O -1.9601184892 1.0453250383 -2.5930018744
+O 0.2622848476 1.1948146808 -2.8153602160
+H -2.5557238997 -0.6395852085 -1.2353037272
+H -1.8887521216 -2.1001035633 -1.3320330155
+H 0.0334389298 -1.2731345532 -2.0857595829
+H 0.0948612139 -0.2415694807 -0.6868791836
+H -0.0163386246 1.9410682890 -3.3600237612
+10
+Scanning combination 13/73: [364.0906] Energy = -284.6289657550
+N -1.7725475987 -1.1769604560 -0.9411158079
+C -0.5669979034 -0.5805487067 -1.4963005194
+C -0.8639367810 0.6297783006 -2.3440191432
+O -1.9581491022 1.0582607150 -2.5909036666
+O 0.2653333221 1.1970131804 -2.8115687855
+H -2.5688234695 -0.6743300935 -1.3097564533
+H -1.8612112511 -2.1236124483 -1.2757020128
+H 0.0214797192 -1.2724558245 -2.1018786472
+H 0.0931524982 -0.2524080507 -0.6939659830
+H -0.0089289300 1.9466093691 -3.3537567033
+10
+Scanning combination 14/73: [369.0906] Energy = -284.6288644433
+N -1.7839889762 -1.1701290176 -0.9540553489
+C -0.5726416856 -0.5820517467 -1.5045961537
+C -0.8644128466 0.6353824199 -2.3436981678
+O -1.9564302142 1.0695601264 -2.5899184220
+O 0.2681765782 1.1999158770 -2.8068077978
+H -2.5782898195 -0.7141355465 -1.3820651235
+H -1.8352989182 -2.1415796629 -1.2173645570
+H 0.0100964015 -1.2721096803 -2.1185547713
+H 0.0913797828 -0.2639925250 -0.7013290920
+H -0.0017537127 1.9526673813 -3.3467071683
+10
+Scanning combination 15/73: [374.0906] Energy = -284.6312106389
+N -1.7963834094 -1.1640928335 -0.9749032042
+C -0.5795937043 -0.5845354764 -1.5152667750
+C -0.8645996379 0.6411638605 -2.3455553520
+O -1.9543743253 1.0819481448 -2.5918812749
+O 0.2717969234 1.2047652187 -2.7997053799
+H -2.5876086645 -0.7610519413 -1.4578728170
+H -1.8067663700 -2.1591996793 -1.1355212952
+H -0.0045964283 -1.2697612715 -2.1421815213
+H 0.0905643722 -0.2798851829 -0.7107323575
+H 0.0084088628 1.9633062220 -3.3351093284
+10
+Scanning combination 16/73: [379.0906] Energy = -284.6311560687
+N -1.8042382924 -1.1590470774 -0.9829893310
+C -0.5833107041 -0.5872408534 -1.5236264593
+C -0.8657553579 0.6444663085 -2.3449492072
+O -1.9546851750 1.0854258656 -2.5930464316
+O 0.2726881477 1.2079084885 -2.7934511178
+H -2.5864765932 -0.8078149930 -1.5178684956
+H -1.7896337974 -2.1610010961 -1.0926466450
+H -0.0113182326 -1.2722098125 -2.1548566580
+H 0.0885217354 -0.2898280558 -0.7181851864
+H 0.0136955277 1.9684496186 -3.3278732118
+10
+Scanning combination 17/73: [384.0906] Energy = -284.6311590384
+N -1.8131262342 -1.1547037852 -0.9955392140
+C -0.5873634918 -0.5907795756 -1.5325575458
+C -0.8662431237 0.6476404074 -2.3449910556
+O -1.9539809368 1.0900405103 -2.5947289510
+O 0.2744708126 1.2130349522 -2.7858807328
+H -2.5836465273 -0.8590504683 -1.5791950888
+H -1.7705798433 -2.1611535868 -1.0385964810
+H -0.0204791427 -1.2747411722 -2.1702206309
+H 0.0873361911 -0.3024490505 -0.7260348446
+H 0.0180571669 1.9749774036 -3.3195140016
+10
+Scanning combination 18/73: [389.0906] Energy = -284.6311819349
+N -1.8213942812 -1.1514877181 -1.0090614003
+C -0.5911757118 -0.5946944616 -1.5422799633
+C -0.8665698508 0.6505601824 -2.3455826199
+O -1.9530926222 1.0939703861 -2.5974844676
+O 0.2763600519 1.2187532611 -2.7778193980
+H -2.5783084784 -0.9150642775 -1.6362788752
+H -1.7534057316 -2.1573033758 -0.9823180714
+H -0.0288963713 -1.2771298997 -2.1865421360
+H 0.0858306966 -0.3159865639 -0.7342494860
+H 0.0224182627 1.9824296700 -3.3101432693
+10
+Scanning combination 19/73: [394.0906] Energy = -284.6311894739
+N -1.8289077080 -1.1493855108 -1.0223902144
+C -0.5947980477 -0.5988046386 -1.5524649517
+C -0.8668792933 0.6531820173 -2.3465612078
+O -1.9521265446 1.0973528526 -2.6010802400
+O 0.2783110529 1.2245826866 -2.7693960141
+H -2.5702518232 -0.9752597873 -1.6877610656
+H -1.7378782320 -2.1493621141 -0.9273561323
+H -0.0365769735 -1.2799864837 -2.2027810878
+H 0.0838468710 -0.3293948206 -0.7428968460
+H 0.0266621238 1.9901640766 -3.3000532451
+10
+Scanning combination 20/73: [399.0906] Energy = -284.6311669721
+N -1.8356699695 -1.1485031622 -1.0356806004
+C -0.5984400701 -0.6034393403 -1.5631499262
+C -0.8672261734 0.6554067613 -2.3480021819
+O -1.9510216727 1.1005599608 -2.6054327567
+O 0.2803466512 1.2304168993 -2.7606286963
+H -2.5597410963 -1.0391841851 -1.7336314834
+H -1.7237321059 -2.1378708682 -0.8733033211
+H -0.0437336570 -1.2828887499 -2.2190253751
+H 0.0815801459 -0.3424906999 -0.7519287873
+H 0.0309254657 1.9982205559 -3.2891908431
+10
+Scanning combination 21/73: [404.0906] Energy = -284.6310973192
+N -1.8417530410 -1.1488378092 -1.0489090353
+C -0.6020536262 -0.6083920675 -1.5742313649
+C -0.8677124906 0.6572812628 -2.3497339786
+O -1.9498578865 1.1038131509 -2.6101623525
+O 0.2823419524 1.2359566899 -2.7516129438
+H -2.5464481329 -1.1062910772 -1.7739724164
+H -1.7108872290 -2.1230044815 -0.8204577378
+H -0.0503740232 -1.2859086441 -2.2352234123
+H 0.0789540972 -0.3551376050 -0.7613472741
+H 0.0351412269 2.0062918316 -3.2776088010
+10
+Scanning combination 22/73: [409.0906] Energy = -284.6309670997
+N -1.8472299158 -1.1504684580 -1.0621939296
+C -0.6056695844 -0.6136357725 -1.5855989664
+C -0.8684153547 0.6588252122 -2.3516184834
+O -1.9486543880 1.1073709811 -2.6148855648
+O 0.2842278796 1.2409809935 -2.7425210797
+H -2.5301215142 -1.1761254930 -1.8089665644
+H -1.6994106422 -2.1049006786 -0.7687625558
+H -0.0564587206 -1.2889259098 -2.2513721661
+H 0.0760271159 -0.3672902745 -0.7711119447
+H 0.0392310369 2.0142065480 -3.2653952554
+10
+Scanning combination 23/73: [414.0906] Energy = -284.6307675827
+N -1.8521607164 -1.1535930352 -1.0757044298
+C -0.6093638245 -0.6191111951 -1.5972035429
+C -0.8693360086 0.6601275313 -2.3535939224
+O -1.9473615786 1.1115855576 -2.6192965272
+O 0.2860305687 1.2453384986 -2.7335697929
+H -2.5107691720 -1.2485240147 -1.8385923790
+H -1.6893346750 -2.0836421870 -0.7180867685
+H -0.0619444761 -1.2917470982 -2.2674770209
+H 0.0727870528 -0.3789545501 -0.7811716623
+H 0.0432041230 2.0218753487 -3.2526346144
+10
+Scanning combination 24/73: [419.0906] Energy = -284.6304936749
+N -1.8566072121 -1.1583539547 -1.0895265166
+C -0.6131700900 -0.6247474080 -1.6089829402
+C -0.8704106058 0.6612673651 -2.3555915694
+O -1.9459921702 1.1164923059 -2.6230958066
+O 0.2877686443 1.2489594867 -2.7249554216
+H -2.4885028796 -1.3232203933 -1.8627204301
+H -1.6806843853 -2.0592166064 -0.6685666365
+H -0.0667925924 -1.2941969838 -2.2835187075
+H 0.0692303367 -0.3901667010 -0.7914408068
+H 0.0471284129 2.0292653604 -3.2394522030
+10
+Scanning combination 25/73: [424.0906] Energy = -284.6301396455
+N -1.8605979190 -1.1646866178 -1.1036338872
+C -0.6169982172 -0.6304890983 -1.6208113553
+C -0.8715341794 0.6622618888 -2.3574840225
+O -1.9446629839 1.1216827890 -2.6260223318
+O 0.2894151754 1.2519105623 -2.7167804357
+H -2.4633830496 -1.3995975391 -1.8812841378
+H -1.6735841851 -2.0315688099 -0.6206289668
+H -0.0710297420 -1.2962326227 -2.2994356155
+H 0.0655099049 -0.4010340991 -0.8017865792
+H 0.0509741759 2.0363579458 -3.2260265489
+10
+Scanning combination 26/73: [429.0906] Energy = -284.6297087271
+N -1.8641094996 -1.1728131366 -1.1180850078
+C -0.6208256058 -0.6362316091 -1.6325724900
+C -0.8726533366 0.6632429460 -2.3592650037
+O -1.9432604471 1.1274026994 -2.6280635848
+O 0.2910164749 1.2542698084 -2.7090767631
+H -2.4356664159 -1.4775962089 -1.8941461114
+H -1.6680952312 -2.0006894447 -0.5743318215
+H -0.0747975502 -1.2977594111 -2.3152191352
+H 0.0617658372 -0.4116504456 -0.8121602389
+H 0.0547211879 2.0431378101 -3.2124728302
+10
+Scanning combination 27/73: [434.0906] Energy = -284.6292363756
+N -1.8670184392 -1.1837194761 -1.1330780190
+C -0.6249591909 -0.6417364992 -1.6442516263
+C -0.8738954901 0.6645858843 -2.3611292824
+O -1.9414093187 1.1352309148 -2.6293062263
+O 0.2927701121 1.2558165065 -2.7020093553
+H -2.4057801746 -1.5583374663 -1.9009600150
+H -1.6641120226 -1.9665888844 -0.5291611084
+H -0.0782615578 -1.2983229214 -2.3309807255
+H 0.0577933896 -0.4218581524 -0.8226403979
+H 0.0587123742 2.0495486739 -3.1987928488
+10
+Scanning combination 28/73: [439.0906] Energy = -284.6287945992
+N -1.8690976588 -1.1983877182 -1.1487547753
+C -0.6297327090 -0.6468089028 -1.6558205105
+C -0.8755764774 0.6666114416 -2.3631507030
+O -1.9390562654 1.1464537407 -2.6293130649
+O 0.2947578478 1.2560387026 -2.6959913310
+H -2.3736495772 -1.6426417974 -1.9015947888
+H -1.6617509302 -1.9290989349 -0.4848703015
+H -0.0814555164 -1.2973254688 -2.3468584873
+H 0.0532291875 -0.4312835417 -0.8332565947
+H 0.0636005267 2.0554304735 -3.1850354766
+10
+Scanning combination 29/73: [444.0906] Energy = -284.6284297885
+N -1.8701125236 -1.2159420473 -1.1648099977
+C -0.6347063946 -0.6516253638 -1.6670452060
+C -0.8777954908 0.6689217532 -2.3647801793
+O -1.9371000059 1.1591798837 -2.6268618161
+O 0.2965639729 1.2547310430 -2.6914023630
+H -2.3381462264 -1.7281807676 -1.8968084381
+H -1.6620340088 -1.8879329278 -0.4426454234
+H -0.0842059475 -1.2949032426 -2.3627800334
+H 0.0483872896 -0.4399328517 -0.8437359879
+H 0.0694575143 2.0606253155 -3.1715895169
+10
+Scanning combination 30/73: [449.0906] Energy = -284.6281211054
+N -1.8699884576 -1.2342153704 -1.1806905887
+C -0.6388216264 -0.6565991255 -1.6775317179
+C -0.8801410594 0.6707474660 -2.3653408652
+O -1.9363112275 1.1701072100 -2.6212309627
+O 0.2977025282 1.2525331293 -2.6882233763
+H -2.2983641628 -1.8110133753 -1.8875431123
+H -1.6663947497 -1.8431779594 -0.4042453437
+H -0.0863924507 -1.2920603310 -2.3783846812
+H 0.0444411719 -0.4485666313 -0.8536440926
+H 0.0750956953 2.0651729719 -3.1589988249
+10
+Scanning combination 31/73: [454.0906] Energy = -284.6278456073
+N -1.8686715967 -1.2523590098 -1.1961291418
+C -0.6415617436 -0.6618783531 -1.6870741566
+C -0.8821535069 0.6718351513 -2.3647593193
+O -1.9364062350 1.1784845712 -2.6129023233
+O 0.2981863782 1.2502151206 -2.6861509180
+H -2.2546250170 -1.8897360583 -1.8738258383
+H -1.6755357574 -1.7951525316 -0.3702097376
+H -0.0881851536 -1.2894867077 -2.3934846580
+H 0.0422582085 -0.4579208235 -0.8628768216
+H 0.0792976169 2.0692554490 -3.1474227643
+10
+Scanning combination 32/73: [459.0906] Energy = -284.6276001488
+N -1.8661269855 -1.2702937180 -1.2108556724
+C -0.6429126875 -0.6674100888 -1.6956094022
+C -0.8837534390 0.6722091202 -2.3631942503
+O -1.9369805967 1.1847572811 -2.6026267772
+O 0.2981438158 1.2480401907 -2.6848833587
+H -2.2075205946 -1.9641573803 -1.8552485032
+H -1.6894920780 -1.7444150706 -0.3407014440
+H -0.0898606584 -1.2873316057 -2.4081310502
+H 0.0421858427 -0.4681503892 -0.8715439631
+H 0.0816961329 2.0729394160 -3.1367311304
+10
+Scanning combination 33/73: [464.0906] Energy = -284.6273908165
+N -1.8623887271 -1.2879433243 -1.2245102712
+C -0.6430111330 -0.6731130831 -1.7030942798
+C -0.8850567380 0.6719222700 -2.3607764735
+O -1.9378158395 1.1894318115 -2.5910403855
+O 0.2976042209 1.2459822407 -2.6841564633
+H -2.1575172147 -2.0340370287 -1.8314771966
+H -1.7080184341 -1.6917527227 -0.3159414307
+H -0.0916701419 -1.2855807340 -2.4223900871
+H 0.0443644017 -0.4791047339 -0.8798218153
+H 0.0823854770 2.0761754841 -3.1267719244
+10
+Scanning combination 34/73: [469.0906] Energy = -284.6272292816
+N -1.8575255615 -1.3052211334 -1.2368518806
+C -0.6420032663 -0.6789274979 -1.7095318253
+C -0.8862058989 0.6710418075 -2.3575879184
+O -1.9388368088 1.1927896691 -2.5785569784
+O 0.2965718510 1.2439746510 -2.6837173848
+H -2.1051219145 -2.0990818359 -1.8023285061
+H -1.7307842120 -1.6378106215 -0.2960458885
+H -0.0937503863 -1.2841712857 -2.4363593856
+H 0.0488513433 -0.4906156006 -0.8878847802
+H 0.0816186405 2.0789106448 -3.1174353433
+10
+Scanning combination 35/73: [474.0906] Energy = -284.6248472105
+N -1.8531607220 -1.3201808100 -1.2467765830
+C -0.6406171997 -0.6845939191 -1.7148447657
+C -0.8867468866 0.6701117355 -2.3535743411
+O -1.9387246830 1.1954162329 -2.5674290995
+O 0.2956339243 1.2427851397 -2.6833429331
+H -2.0532369114 -2.1571194644 -1.7672581856
+H -1.7533288045 -1.5902255734 -0.2825722957
+H -0.0966809141 -1.2827208793 -2.4475833689
+H 0.0545581170 -0.5009825349 -0.8950105213
+H 0.0792274248 2.0806563749 -3.1102012624
+10
+Scanning combination 36/73: [479.0906] Energy = -284.6249457514
+N -1.8388303191 -1.3441382855 -1.2591353814
+C -0.6345931050 -0.6923928352 -1.7196568048
+C -0.8885030956 0.6664950542 -2.3486122156
+O -1.9413031813 1.1959469772 -2.5474234186
+O 0.2929591844 1.2399833362 -2.6842707976
+H -1.9913379732 -2.2202930146 -1.7274936894
+H -1.8025904957 -1.5124415819 -0.2683995437
+H -0.1003149058 -1.2796243376 -2.4679777315
+H 0.0707668378 -0.5185356511 -0.9061717561
+H 0.0746396291 2.0839497448 -3.0978896016
+10
+Scanning combination 37/73: [484.0906] Energy = -284.6249204892
+N -1.8361062867 -1.3544932695 -1.2655104444
+C -0.6316769693 -0.6969817382 -1.7221046792
+C -0.8882687858 0.6648213399 -2.3430834781
+O -1.9422017453 1.1940273385 -2.5360716665
+O 0.2912771387 1.2391462155 -2.6843188836
+H -1.9403852991 -2.2631815353 -1.6816283391
+H -1.8262984933 -1.4706549713 -0.2671504994
+H -0.1018335105 -1.2807084054 -2.4771971744
+H 0.0793919516 -0.5284334555 -0.9125928194
+H 0.0705339106 2.0852725623 -3.0923180218
+10
+Scanning combination 38/73: [489.0906] Energy = -284.6273424551
+N -1.8215299121 -1.3713061181 -1.2739892350
+C -0.6238557473 -0.7048009844 -1.7248768105
+C -0.8888583370 0.6597903703 -2.3358977180
+O -1.9460944927 1.1882695735 -2.5146247048
+O 0.2863098829 1.2370561975 -2.6837189903
+H -1.8821801070 -2.3085685834 -1.6316134188
+H -1.8744942494 -1.3993656061 -0.2702413647
+H -0.1053737390 -1.2803452140 -2.4925945535
+H 0.0989326641 -0.5449216108 -0.9223537370
+H 0.0643121811 2.0867943817 -3.0834577544
+10
+Scanning combination 39/73: [494.0906] Energy = -284.6274190824
+N -1.8186320025 -1.3803804426 -1.2785244222
+C -0.6202887681 -0.7094538064 -1.7265398536
+C -0.8882922215 0.6574874424 -2.3298694826
+O -1.9468142434 1.1852328722 -2.5024979072
+O 0.2842830703 1.2365484743 -2.6834577219
+H -1.8343151941 -2.3400629297 -1.5766188768
+H -1.8982330966 -1.3596916880 -0.2765425925
+H -0.1061227129 -1.2820675905 -2.5005008682
+H 0.1083074585 -0.5544468605 -0.9282599538
+H 0.0589314363 2.0874993384 -3.0788994724
+10
+Scanning combination 40/73: [499.0906] Energy = -284.6275698360
+N -1.8119324471 -1.3914180523 -1.2827400036
+C -0.6155282873 -0.7154806818 -1.7287774790
+C -0.8887000572 0.6537255907 -2.3236900835
+O -1.9485429024 1.1817378075 -2.4871099960
+O 0.2812088465 1.2352000241 -2.6822241080
+H -1.7850958853 -2.3686106600 -1.5179364756
+H -1.9278687342 -1.3110734898 -0.2866424108
+H -0.1077176708 -1.2833305102 -2.5098995011
+H 0.1199525145 -0.5651922578 -0.9348146595
+H 0.0533314567 2.0874858202 -3.0732644349
+10
+Scanning combination 41/73: [504.0906] Energy = -284.6277578445
+N -1.8045230914 -1.4020602435 -1.2859644541
+C -0.6099877521 -0.7213950396 -1.7304175145
+C -0.8889543729 0.6495644218 -2.3171181230
+O -1.9503197750 1.1775234864 -2.4706511111
+O 0.2777786306 1.2336144897 -2.6816838788
+H -1.7381684314 -2.3913241412 -1.4549261334
+H -1.9590496940 -1.2627545421 -0.3012403285
+H -0.1088354687 -1.2849315550 -2.5189861232
+H 0.1328178914 -0.5758441685 -0.9416161752
+H 0.0470601320 2.0875390421 -3.0673533286
+10
+Scanning combination 42/73: [509.0906] Energy = -284.6279653253
+N -1.7970344874 -1.4120737347 -1.2882851588
+C -0.6040876837 -0.7273540539 -1.7317852734
+C -0.8890172456 0.6451290765 -2.3104224301
+O -1.9519547322 1.1730779153 -2.4533235283
+O 0.2741602142 1.2318798105 -2.6817780847
+H -1.6940670265 -2.4079561876 -1.3886152979
+H -1.9897399499 -1.2156620860 -0.3196747216
+H -0.1094167145 -1.2869808648 -2.5273133128
+H 0.1456777968 -0.5861381708 -0.9480210275
+H 0.0401690292 2.0875576747 -3.0614626032
+10
+Scanning combination 43/73: [514.0906] Energy = -284.6281796354
+N -1.7899185003 -1.4215737369 -1.2896364589
+C -0.5981874268 -0.7330528496 -1.7329355567
+C -0.8889180137 0.6407007774 -2.3036812367
+O -1.9534265001 1.1687046949 -2.4352744982
+O 0.2704838447 1.2300208836 -2.6823445487
+H -1.6529689802 -2.4183518700 -1.3195421392
+H -2.0187485894 -1.1706310294 -0.3415044367
+H -0.1093879578 -1.2896227971 -2.5349848502
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+H 0.0330545358 2.0874206855 -3.0558498445
+10
+Scanning combination 44/73: [519.0906] Energy = -284.6284151143
+N -1.7824467008 -1.4305613898 -1.2901596894
+C -0.5921005415 -0.7390263081 -1.7341547715
+C -0.8885932506 0.6360306587 -2.2968598489
+O -1.9548153778 1.1640359877 -2.4156647967
+O 0.2666333275 1.2280249084 -2.6836784204
+H -1.6149316700 -2.4228152649 -1.2484182142
+H -2.0474810771 -1.1265193021 -0.3667849701
+H -0.1089963031 -1.2925825188 -2.5418182590
+H 0.1691155144 -0.6049874102 -0.9593793095
+H 0.0256258033 2.0873124435 -3.0504661625
+10
+Scanning combination 45/73: [524.0906] Energy = -284.6286797210
+N -1.7746819309 -1.4389880058 -1.2898206367
+C -0.5857708784 -0.7450314403 -1.7353183407
+C -0.8879401973 0.6312048124 -2.2898443904
+O -1.9561349131 1.1588420103 -2.3940509815
+O 0.2625600231 1.2259394960 -2.6859091313
+H -1.5801923625 -2.4211593129 -1.1756524652
+H -2.0758454836 -1.0834031239 -0.3958760463
+H -0.1080877681 -1.2960787930 -2.5479091689
+H 0.1802915442 -0.6136884307 -0.9644248192
+H 0.0178937931 2.0872408183 -3.0454459911
+10
+Scanning combination 46/73: [529.0906] Energy = -284.6289977819
+N -1.7664484335 -1.4466949891 -1.2886144671
+C -0.5788886469 -0.7512062242 -1.7363933664
+C -0.8868935689 0.6260395997 -2.2824515696
+O -1.9574570528 1.1526410883 -2.3695442110
+O 0.2580421862 1.2237513044 -2.6892264749
+H -1.5490901301 -2.4133406290 -1.1017592030
+H -2.1043058671 -1.0404733883 -0.4295448538
+H -0.1064208243 -1.3002006773 -2.5533370538
+H 0.1914196171 -0.6220911309 -0.9690669605
+H 0.0096328478 2.0872369199 -3.0408175451
+10
+Scanning combination 47/73: [534.0906] Energy = -284.6293929037
+N -1.7576514752 -1.4533424912 -1.2865010502
+C -0.5711132865 -0.7577086659 -1.7373502616
+C -0.8853755472 0.6204186623 -2.2745005679
+O -1.9586843396 1.1451377916 -2.3414951951
+O 0.2528113490 1.2214627082 -2.6938869745
+H -1.5222187207 -2.3992437906 -1.0272130233
+H -2.1331016892 -0.9974018999 -0.4684181869
+H -0.1035918625 -1.3050220082 -2.5581413721
+H 0.2028770208 -0.6304300196 -0.9732850365
+H 0.0004376523 2.0873270940 -3.0365857977
+10
+Scanning combination 48/73: [539.0906] Energy = -284.6298366247
+N -1.7486415043 -1.4588393270 -1.2832650803
+C -0.5626519842 -0.7644238515 -1.7381627781
+C -0.8833583336 0.6147207348 -2.2660465130
+O -1.9592464826 1.1374116331 -2.3109471822
+O 0.2469212310 1.2190901115 -2.6999829092
+H -1.4998327053 -2.3789318890 -0.9524333107
+H -2.1619331436 -0.9559593346 -0.5115367227
+H -0.0995750523 -1.3103546856 -2.5623116502
+H 0.2146265694 -0.6388047132 -0.9771282055
+H -0.0098958632 2.0874652048 -3.0327883599
+10
+Scanning combination 49/73: [544.0906] Energy = -284.6302347639
+N -1.7402324246 -1.4638022622 -1.2787582388
+C -0.5547264964 -0.7707569267 -1.7388197750
+C -0.8809755264 0.6098415224 -2.2575870885
+O -1.9584921021 1.1315975978 -2.2808888937
+O 0.2410554185 1.2166750816 -2.7069502986
+H -1.4810715226 -2.3528947010 -0.8780048864
+H -2.1896515340 -0.9197627513 -0.5557657065
+H -0.0954624537 -1.3154639176 -2.5657830385
+H 0.2256958126 -0.6468447818 -0.9807253659
+H -0.0205090729 2.0874565310 -3.0296264766
+10
+Scanning combination 50/73: [549.0906] Energy = -284.6305406662
+N -1.7325960809 -1.4688013048 -1.2729355482
+C -0.5481378276 -0.7763194263 -1.7393088342
+C -0.8785505367 0.6060181793 -2.2493349227
+O -1.9567391076 1.1279268377 -2.2524451509
+O 0.2356597954 1.2141616679 -2.7139076280
+H -1.4647111049 -2.3215938807 -0.8045231553
+H -2.2157613204 -0.8894396140 -0.5999835188
+H -0.0924376936 -1.3198433635 -2.5688158908
+H 0.2354473624 -0.6541497345 -0.9842690437
+H -0.0301491539 2.0870843920 -3.0272254762
+10
+Scanning combination 51/73: [554.0906] Energy = -284.6307700119
+N -1.7252511493 -1.4736988159 -1.2656620886
+C -0.5425812581 -0.7812472193 -1.7395340774
+C -0.8762542998 0.6028905368 -2.2410728342
+O -1.9544938217 1.1254266261 -2.2247636625
+O 0.2305399061 1.2114855330 -2.7205108148
+H -1.4506279470 -2.2851313399 -0.7322535896
+H -2.2408530964 -0.8634802995 -0.6455338706
+H -0.0907241506 -1.3235896832 -2.5717336058
+H 0.2444704743 -0.6608250094 -0.9880381434
+H -0.0386488913 2.0863398459 -3.0254399541
+10
+Scanning combination 52/73: [559.0906] Energy = -284.6309395567
+N -1.7178867166 -1.4782308039 -1.2568554385
+C -0.5376876391 -0.7856657837 -1.7393828782
+C -0.8740318085 0.6002776434 -2.2326564605
+O -1.9518194668 1.1238061785 -2.1976186500
+O 0.2255614392 1.2087246673 -2.7267586269
+H -1.4393036059 -2.2436839558 -0.6614128398
+H -2.2652511719 -0.8413750554 -0.6931079051
+H -0.0903177348 -1.3268411415 -2.5746305994
+H 0.2534427254 -0.6671450599 -0.9922145501
+H -0.0464254496 2.0853167943 -3.0240595237
+10
+Scanning combination 53/73: [564.0906] Energy = -284.6310531634
+N -1.7104299059 -1.4823172226 -1.2465017470
+C -0.5334246985 -0.7895633326 -1.7388005560
+C -0.8718475395 0.5982462281 -2.2241222198
+O -1.9486416756 1.1233018220 -2.1716201592
+O 0.2208415836 1.2059932675 -2.7325027185
+H -1.4309139658 -2.1975960620 -0.5923320107
+H -2.2888712087 -0.8234918234 -0.7423349454
+H -0.0914601415 -1.3295890817 -2.5775464200
+H 0.2625567143 -0.6732663069 -0.9968972581
+H -0.0536564132 2.0840837194 -3.0229457684
+10
+Scanning combination 54/73: [569.0906] Energy = -284.6311156585
+N -1.7028796532 -1.4858720801 -1.2346074301
+C -0.5298387839 -0.7928889969 -1.7378213803
+C -0.8697000031 0.5968498328 -2.2155809787
+O -1.9450535046 1.1239246846 -2.1473091418
+O 0.2165706126 1.2034127938 -2.7374672148
+H -1.4253163123 -2.1471292605 -0.5254076326
+H -2.3116562731 -0.8101785262 -0.7927025027
+H -0.0944779965 -1.3318507967 -2.5805606075
+H 0.2718010978 -0.6792751056 -1.0021641770
+H -0.0602315778 2.0827125028 -3.0220011917
+10
+Scanning combination 55/73: [574.0906] Energy = -284.6311402856
+N -1.6952335630 -1.4886906923 -1.2212084982
+C -0.5269104847 -0.7956186804 -1.7364852573
+C -0.8675381532 0.5960954237 -2.2071461878
+O -1.9411979919 1.1254750331 -2.1249441824
+O 0.2128948264 1.2011373121 -2.7414738293
+H -1.4223594083 -2.0924144065 -0.4610285723
+H -2.3337376012 -0.8017214363 -0.8438302988
+H -0.0995875358 -1.3337551144 -2.5837250130
+H 0.2812067281 -0.6852983810 -1.0081121898
+H -0.0660241541 2.0813380678 -3.0211223470
+10
+Scanning combination 56/73: [579.0906] Energy = -284.6311454791
+N -1.6875094836 -1.4905620033 -1.2063425238
+C -0.5246150126 -0.7977229294 -1.7348407773
+C -0.8652856237 0.5960146452 -2.1989455600
+O -1.9371351287 1.1278243486 -2.1046756255
+O 0.2099437640 1.1993178417 -2.7444880415
+H -1.4219354393 -2.0335885857 -0.3995614812
+H -2.3553623947 -0.7985505241 -0.8953390808
+H -0.1069038995 -1.3354361850 -2.5870206063
+H 0.2908279105 -0.6914821607 -1.0148175345
+H -0.0709347419 2.0801414217 -3.0202201846
+10
+Scanning combination 57/73: [584.0906] Energy = -284.6311545546
+N -1.6797404745 -1.4912988752 -1.1900850522
+C -0.5229548689 -0.7991786187 -1.7329388311
+C -0.8629132349 0.5966346806 -2.1910831696
+O -1.9329201850 1.1308992308 -2.0865639668
+O 0.2078168286 1.1980592780 -2.7465446211
+H -1.4239686837 -1.9708653894 -0.3413602607
+H -2.3766544545 -0.8010780318 -0.9468573267
+H -0.1164342902 -1.3369746689 -2.5904118149
+H 0.3006171747 -0.6979434312 -1.0223092155
+H -0.0748313386 2.0792858629 -3.0192390433
+10
+Scanning combination 58/73: [589.0906] Energy = -284.6311923860
+N -1.6720023607 -1.4907499936 -1.1725951071
+C -0.5219194094 -0.8000038096 -1.7308409384
+C -0.8604349783 0.5979352525 -2.1836335307
+O -1.9286408421 1.1345969964 -2.0705550422
+O 0.2065126510 1.1974029158 -2.7476965072
+H -1.4284597677 -1.9045267443 -0.2868080544
+H -2.3974589941 -0.8094660516 -0.9980555272
+H -0.1280731848 -1.3384163641 -2.5938426390
+H 0.3104584689 -0.7047625707 -1.0305464575
+H -0.0776087960 2.0788829125 -3.0181325243
+10
+Scanning combination 59/73: [594.0906] Energy = -284.6289648227
+N -1.6650299948 -1.4898416201 -1.1541921826
+C -0.5212906027 -0.8000641214 -1.7284753290
+C -0.8578010166 0.6001768777 -2.1766034944
+O -1.9234100949 1.1399476650 -2.0573842900
+O 0.2070507695 1.1978992920 -2.7484944264
+H -1.4357732458 -1.8356808214 -0.2365655059
+H -2.4179772036 -0.8246397834 -1.0470650344
+H -0.1417087868 -1.3395429921 -2.5970212345
+H 0.3201559834 -0.7115519453 -1.0393742827
+H -0.0799645583 2.0788944363 -3.0171754395
+10
+Scanning combination 60/73: [599.0906] Energy = -284.6291014188
+N -1.6578410265 -1.4868034974 -1.1353215324
+C -0.5216324075 -0.7997130057 -1.7261615765
+C -0.8552507753 0.6027930299 -2.1700666855
+O -1.9191782654 1.1448195526 -2.0452362381
+O 0.2072085373 1.1983531470 -2.7479860245
+H -1.4452671622 -1.7634800679 -0.1908858535
+H -2.4366464516 -0.8444768822 -1.0958468992
+H -0.1567731586 -1.3406353897 -2.6002550698
+H 0.3293626239 -0.7190066885 -1.0485450203
+H -0.0802690787 2.0793718508 -3.0161386718
+10
+Scanning combination 61/73: [604.0906] Energy = -284.6292990394
+N -1.6512308712 -1.4826004849 -1.1165233822
+C -0.5223503347 -0.7990090791 -1.7238877282
+C -0.8528560904 0.6057235480 -2.1640614057
+O -1.9152372906 1.1498038652 -2.0348206400
+O 0.2079854909 1.1992415858 -2.7469401094
+H -1.4576166588 -1.6889191012 -0.1504233273
+H -2.4531689212 -0.8686757276 -1.1424989069
+H -0.1728935647 -1.3417493463 -2.6032777417
+H 0.3379823165 -0.7268031839 -1.0579263502
+H -0.0797261003 2.0803473410 -3.0146946780
+10
+Scanning combination 62/73: [609.0906] Energy = -284.6295518227
+N -1.6453577926 -1.4775464433 -1.0981829051
+C -0.5235250588 -0.7980533479 -1.7217192719
+C -0.8506048506 0.6088952123 -2.1586383667
+O -1.9115373869 1.1549372660 -2.0260198882
+O 0.2091795725 1.2004788027 -2.7453744580
+H -1.4727134947 -1.6125831995 -0.1156789815
+H -2.4672511698 -0.8965782187 -1.1864294836
+H -0.1897097451 -1.3428904407 -2.6060410891
+H 0.3458085013 -0.7347877513 -1.0672623992
+H -0.0784111232 2.0817400583 -3.0128808590
+10
+Scanning combination 63/73: [614.0906] Energy = -284.6298502494
+N -1.6402216853 -1.4719112250 -1.0805225068
+C -0.5251173256 -0.7969093858 -1.7196923180
+C -0.8485848504 0.6122488243 -2.1537639977
+O -1.9080911095 1.1602998992 -2.0186217850
+O 0.2107291108 1.2019302545 -2.7433721686
+H -1.4904853506 -1.5350894992 -0.0869596671
+H -2.4788194508 -0.9275797723 -1.2273779091
+H -0.2069701714 -1.3440506434 -2.6085196952
+H 0.3527438198 -0.7427818694 -1.0764285805
+H -0.0764041884 2.0834384848 -3.0107163740
+10
+Scanning combination 64/73: [619.0906] Energy = -284.6301812035
+N -1.6357431837 -1.4658847756 -1.0636031191
+C -0.5271167916 -0.7956092027 -1.7178399533
+C -0.8468360563 0.6157561264 -2.1493846540
+O -1.9048770824 1.1660374527 -2.0124341700
+O 0.2125748656 1.2034723301 -2.7410111956
+H -1.5109059703 -1.4571153813 -0.0643977833
+H -2.4879079628 -0.9612352585 -1.2652707819
+H -0.2245002630 -1.3452223110 -2.6107203104
+H 0.3587756933 -0.7505917804 -1.0853924068
+H -0.0737722424 2.0853275879 -3.0082254940
+10
+Scanning combination 65/73: [624.0906] Energy = -284.6305272118
+N -1.6318160183 -1.4595468981 -1.0474049313
+C -0.5295111785 -0.7941651472 -1.7161987249
+C -0.8453821709 0.6194043032 -2.1454256636
+O -1.9018519603 1.1722570416 -2.0072544484
+O 0.2146718483 1.2049967653 -2.7383562426
+H -1.5339433362 -1.3793075779 -0.0480038869
+H -2.4946141217 -0.9972429099 -1.3001730123
+H -0.2422061402 -1.3464026040 -2.6126550129
+H 0.3639312649 -0.7580388467 -1.0941890270
+H -0.0705567267 2.0873089270 -3.0054377149
+10
+Scanning combination 66/73: [629.0906] Energy = -284.6308679264
+N -1.6283724871 -1.4528537884 -1.0319150599
+C -0.5322768084 -0.7926016879 -1.7148217539
+C -0.8442146928 0.6231110014 -2.1418152766
+O -1.8989855280 1.1788845338 -2.0027459180
+O 0.2169543607 1.2064130555 -2.7354838570
+H -1.5595476786 -1.3021732658 -0.0377922290
+H -2.4990354564 -1.0352793771 -1.3322112318
+H -0.2599648701 -1.3476125941 -2.6143565007
+H 0.3682414389 -0.7649836671 -1.1028377472
+H -0.0668072008 2.0893142343 -3.0023800325
+10
+Scanning combination 67/73: [634.0906] Energy = -284.6311821742
+N -1.6254287709 -1.4456943075 -1.0171819479
+C -0.5353314514 -0.7909941910 -1.7137763838
+C -0.8432867119 0.6267323597 -2.1384890668
+O -1.8962374804 1.1856655657 -1.9983948881
+O 0.2192909184 1.2076503500 -2.7325299642
+H -1.5876342996 -1.2260457825 -0.0338078909
+H -2.5012687991 -1.0748938415 -1.3615611914
+H -0.2775490673 -1.3489253868 -2.6158569630
+H 0.3717229645 -0.7713570447 -1.1113009845
+H -0.0626395874 2.0913141860 -2.9990651622
+10
+Scanning combination 68/73: [639.0906] Energy = -284.6314526604
+N -1.6230801750 -1.4379412338 -1.0032924362
+C -0.5385570748 -0.7894663535 -1.7131274551
+C -0.8425184775 0.6300981243 -2.1353993026
+O -1.8935255777 1.1922517708 -1.9935468051
+O 0.2215118908 1.2086677206 -2.7297359607
+H -1.6181221829 -1.1511406898 -0.0361102891
+H -2.5014323996 -1.1155527475 -1.3884100701
+H -0.2946080322 -1.3504414679 -2.6171942179
+H 0.3743980510 -0.7771657203 -1.1194719000
+H -0.0582495816 2.0933276015 -2.9955055505
+10
+Scanning combination 69/73: [644.0906] Energy = -284.6316695015
+N -1.6214844467 -1.4294370013 -0.9903276672
+C -0.5417994597 -0.7881507932 -1.7129129146
+C -0.8417898121 0.6330589199 -2.1325108773
+O -1.8906967370 1.1983035025 -1.9874252512
+O 0.2234260736 1.2094551687 -2.7274507725
+H -1.6509356675 -1.0775423296 -0.0447682401
+H -2.4997123218 -1.1568488802 -1.4129961178
+H -0.3107452208 -1.3522761020 -2.6184026666
+H 0.3763227687 -0.7824980549 -1.1271937133
+H -0.0538874764 2.0954122644 -2.9917270270
+10
+Scanning combination 70/73: [649.0906] Energy = -284.6318353915
+N -1.6208173541 -1.4199800982 -0.9783430261
+C -0.5448997039 -0.7871575874 -1.7131218009
+C -0.8409489582 0.6355292780 -2.1297776041
+O -1.8875366719 1.2036352013 -1.9792385923
+O 0.2248425837 1.2099971305 -2.7260928399
+H -1.6860060715 -1.0052524541 -0.0598238199
+H -2.4963088288 -1.1986829300 -1.4356245724
+H -0.3256399238 -1.3545111761 -2.6194980535
+H 0.3775926916 -0.7874996780 -1.1342997165
+H -0.0498128114 2.0976285094 -2.9877693819
+10
+Scanning combination 71/73: [654.0906] Energy = -284.6319590941
+N -1.6211401389 -1.4095458576 -0.9672660337
+C -0.5478481867 -0.7864911027 -1.7137196654
+C -0.8398893147 0.6376506663 -2.1271213540
+O -1.8837605123 1.2086334452 -1.9688210632
+O 0.2256889816 1.2102540065 -2.7260044353
+H -1.7233300806 -0.9348166687 -0.0810193300
+H -2.4912841210 -1.2412123298 -1.4563897916
+H -0.3391507947 -1.3570783719 -2.6205133880
+H 0.3782284896 -0.7922600211 -1.1407007073
+H -0.0462023521 2.0999576773 -2.9837217192
+10
+Scanning combination 72/73: [659.0906] Energy = -284.6320328936
+N -1.6222941016 -1.3985985171 -0.9568200101
+C -0.5509679661 -0.7858937778 -1.7146682196
+C -0.8385531344 0.6399223340 -2.1245041642
+O -1.8790913250 1.2145012986 -1.9572705419
+O 0.2262144815 1.2101828444 -2.7271909014
+H -1.7629720683 -0.8679007401 -0.1074705386
+H -2.4845527045 -1.2848738486 -1.4748446770
+H -0.3515305875 -1.3595579642 -2.6215315934
+H 0.3780869270 -0.7966265071 -1.1465312526
+H -0.0429027431 2.1022583937 -2.9797935234
+10
+Scanning combination 73/73: [664.0906] Energy = -284.6320272354
+N -1.6240790709 -1.3877167473 -0.9467493452
+C -0.5546915493 -0.7849307537 -1.7158511686
+C -0.8369527097 0.6428423073 -2.1219810719
+O -1.8734447658 1.2221852818 -1.9458618736
+O 0.2268401530 1.2097747403 -2.7293009990
+H -1.8048527540 -0.8061250572 -0.1383084672
+H -2.4760730806 -1.3303585508 -1.4903488442
+H -0.3634000871 -1.3613070608 -2.6226748688
+H 0.3770208219 -0.8002855242 -1.1520759332
+H -0.0393361666 2.1043631832 -2.9762729030
diff --git a/example/ts/out2xyz.py b/example/ts/out2xyz.py
deleted file mode 100644
index fb8f870..0000000
--- a/example/ts/out2xyz.py
+++ /dev/null
@@ -1,45 +0,0 @@
-import re
-import os
-
-def process_coordinates(file_path, output_path):
- path = os.path.dirname(os.path.abspath(__file__))
- filein = os.path.join(path, f'{file_path}.out')
- fileout = os.path.join(path, f'{output_path}.xyz')
- with open(filein, 'r') as file:
- lines = file.readlines()
-
- atom_count = 0
- frame_num = 1
- coordinates = []
- recording = False
- frame_data = "" # 初始化帧数据
-
- for line in lines:
- # 检查是否遇到“Coordinates”标识符
- if "Coordinates" in line:
- if recording: # 如果正在记录，则保存上一帧
- coordinates.append(f"{atom_count}\nFrame {frame_num}: {frame_num}\n" + frame_data)
- frame_num += 1
- recording = True
- frame_data = "" # 初始化新的帧数据
- elif recording:
- match = re.match(r'\s*\d+\s+(\w+)\s+([-\d.]+)\s+([-\d.]+)\s+([-\d.]+)', line)
- if match:
- if frame_num == 1:
- atom_count += 1 # 只在第一帧计算原子数
- element = match.group(1)
- x = match.group(2)
- y = match.group(3)
- z = match.group(4)
- frame_data += f"{element} {x} {y} {z}\n"
-
- # 保存最后一帧
- if recording and frame_data:
- coordinates.append(f"{atom_count}\nFrame {frame_num}: {frame_num}\n" + frame_data)
-
- # 将结果写入输出文件
- with open(fileout, 'w') as out_file:
- out_file.writelines(coordinates)
-
-# 使用示例
-process_coordinates('da', 'da')
diff --git a/maple/function/calculator/set_calculator.py b/maple/function/calculator/set_calculator.py
index 4a912a7..fe7b545 100644
--- a/maple/function/calculator/set_calculator.py
+++ b/maple/function/calculator/set_calculator.py
@@ -135,6 +135,17 @@ def _apply_hessian_mode(self, calculator) -> None:
calculator.hessian = mode
+ def _coerce_uma_inference_for_device(
+ self, inference: Optional[str], device_name: str
+ ) -> Optional[str]:
+ if inference == "turbo" and device_name == "cpu":
+ self.log_info([
+ "\n [WARNING] UMA inference='turbo' requires CUDA; "
+ "falling back to 'default' on CPU.\n"
+ ])
+ return "default"
+ return inference
+
def _ensure_model_file(self, model_name: str) -> Optional[Path]:
filename = MODEL_NAME_TO_FILE.get(model_name)
if filename is None:
@@ -230,10 +241,14 @@ def _build_calculator(self) -> ase.calculators.calculator.Calculator:
uma_task = self.model_options.get("task")
uma_size = self.model_options.get("size")
+ uma_inference = self.model_options.get("inference")
+ effective_device = UMACalculator._normalize_device(self.device)
+ uma_inference = self._coerce_uma_inference_for_device(
+ uma_inference, effective_device
+ )
checkpoint_path = None
- # Default to uma-s-1p1 when no size specified, so local model file is found
- effective_size = uma_size if uma_size else "uma-s-1p1"
- if effective_size in {"uma-s-1p1", "uma-s-1p2", "uma-m-1p1"}:
+ effective_size = uma_size if uma_size else UMA_DEFAULT_SIZE
+ if effective_size in UMA_FALLBACK_HF_MODELS:
checkpoint = self._ensure_model_file(effective_size)
checkpoint_path = str(checkpoint) if checkpoint is not None else None
@@ -245,6 +260,7 @@ def _build_calculator(self) -> ase.calculators.calculator.Calculator:
task=uma_task,
size=uma_size,
checkpoint_path=checkpoint_path,
+ inference_settings=uma_inference,
)
elif model == "maceomol":
self._ensure_model_file(model)
diff --git a/maple/function/calculator/uma/_uma_calculator.py b/maple/function/calculator/uma/_uma_calculator.py
index a1470d6..977b48a 100644
--- a/maple/function/calculator/uma/_uma_calculator.py
+++ b/maple/function/calculator/uma/_uma_calculator.py
@@ -1,5 +1,6 @@
import importlib
import os
+import warnings
from functools import partial
from pathlib import Path
from typing import Literal
@@ -22,8 +23,9 @@
EV2HARTREE = 1.0 / 27.211386245988
+UMA_DEFAULT_SIZE = "uma-s-1p1"
UMA_MODELS_MAP = {
- "uma": "uma-s-1p2",
+ "uma": UMA_DEFAULT_SIZE,
"uma-s-1p1": "uma-s-1p1",
"uma-s-1p2": "uma-s-1p2",
"uma-m-1p1": "uma-m-1p1",
@@ -31,11 +33,15 @@
UMA_FALLBACK_HF_MODELS = {"uma-s-1p1", "uma-s-1p2", "uma-m-1p1"}
SUPPORTED_UMA_TASKS = {"omol", "omat", "oc20", "odac", "omc", "oc22", "oc25"}
+SUPPORTED_UMA_INFERENCE = {"default", "turbo"}
-# FAIR Chemistry's turbo mode is optimized for repeated evaluations on a
-# fixed-composition system, which matches MAPLE's NEB/TS/freq workloads.
-UMA_INFERENCE_SETTINGS = "turbo"
-UMA_DEFAULT_SIZE = "uma-s-1p2"
+# GPU default and CPU fallback for FAIR Chemistry's inference path. "default"
+# is the general-purpose backend; "turbo" speeds up fixed-composition workloads
+# (NEB / TS / freq) on CUDA but routes through Triton kernels unavailable on
+# CPU. Users override via `model=uma(...,inference=turbo)`; CPU coerces to
+# default regardless.
+UMA_INFERENCE_SETTINGS = "default"
+UMA_CPU_INFERENCE_SETTINGS = "default"
class UMACalculator(FAIRChemCalculator):
@@ -49,18 +55,43 @@ class UMACalculator(FAIRChemCalculator):
supported_hessian_modes = ("numerical",)
+ @staticmethod
+ def _normalize_device(device: torch.device | str | None) -> str:
+ # FAIR Chemistry's MLIP unit accepts only "cpu" or "cuda".
+ # Keep UMA's historical behavior: CUDA-like requests use the CUDA
+ # backend token, while other strings fall back to CPU.
+ device_name = str(device).lower()
+ if device_name.startswith("cuda") and torch.cuda.is_available():
+ return "cuda"
+ return "cpu"
+
@staticmethod
def _build_predictor(
checkpoint: str,
overrides: dict | None,
device: str,
checkpoint_path: str | None = None,
+ inference_settings: str | None = None,
):
+ device = UMACalculator._normalize_device(device)
+ # Turbo selects FAIR Chemistry's fast GPU execution path; CPU uses the
+ # general-purpose backend to avoid Triton GPU kernels on CPU tensors.
+ if device == "cpu":
+ if inference_settings == "turbo":
+ warnings.warn(
+ "UMA 'turbo' inference requires CUDA; falling back to 'default' on CPU.",
+ RuntimeWarning,
+ stacklevel=2,
+ )
+ inference_settings = UMA_CPU_INFERENCE_SETTINGS
+ elif inference_settings is None:
+ inference_settings = UMA_INFERENCE_SETTINGS
+
if checkpoint_path and os.path.isfile(checkpoint_path):
compat_path = UMACalculator._prepare_compat_checkpoint(checkpoint, checkpoint_path)
return load_predict_unit(
compat_path,
- inference_settings=UMA_INFERENCE_SETTINGS,
+ inference_settings=inference_settings,
overrides=overrides,
device=device,
)
@@ -68,7 +99,7 @@ def _build_predictor(
if checkpoint in pretrained_mlip.available_models:
return pretrained_mlip.get_predict_unit(
checkpoint,
- inference_settings=UMA_INFERENCE_SETTINGS,
+ inference_settings=inference_settings,
overrides=overrides,
device=device,
)
@@ -77,7 +108,7 @@ def _build_predictor(
compat_path = UMACalculator._prepare_compat_checkpoint(Path(checkpoint).stem, checkpoint)
return load_predict_unit(
compat_path,
- inference_settings=UMA_INFERENCE_SETTINGS,
+ inference_settings=inference_settings,
overrides=overrides,
device=device,
)
@@ -108,7 +139,7 @@ def _build_predictor(
)["refs"]
return load_predict_unit(
compat_path,
- inference_settings=UMA_INFERENCE_SETTINGS,
+ inference_settings=inference_settings,
overrides=overrides,
device=device,
atom_refs=atom_refs,
@@ -156,18 +187,26 @@ def __init__(
task: str | None = None,
size: str | None = None,
checkpoint_path: str | None = None,
+ inference_settings: str | None = None,
):
if size is not None:
size = str(size).lower()
- checkpoint = UMA_MODELS_MAP.get(size, size) if size else UMA_MODELS_MAP.get(model, "uma-s-1p2")
+ checkpoint = UMA_MODELS_MAP.get(size, size) if size else UMA_MODELS_MAP.get(model, UMA_DEFAULT_SIZE)
if task is not None:
task = str(task).lower()
if task not in SUPPORTED_UMA_TASKS:
raise ValueError(f"Unsupported UMA task: '{task}'. Supported: {sorted(SUPPORTED_UMA_TASKS)}")
- device = str(device)
- device = "cuda" if device.startswith("cuda") else "cpu"
+ if inference_settings is not None:
+ inference_settings = str(inference_settings).lower()
+ if inference_settings not in SUPPORTED_UMA_INFERENCE:
+ raise ValueError(
+ f"Unsupported UMA inference mode: '{inference_settings}'. "
+ f"Supported: {sorted(SUPPORTED_UMA_INFERENCE)}"
+ )
+
+ device = self._normalize_device(device)
if not importlib.util.find_spec("fairchem"):
raise ImportError("fairchem-core is not installed. Please install it first.")
@@ -177,6 +216,7 @@ def __init__(
overrides,
device,
checkpoint_path=checkpoint_path,
+ inference_settings=inference_settings,
)
super().__init__(predict_unit=predictor, task_name=task or "omol")
diff --git a/maple/function/dispatcher/dispatcher.py b/maple/function/dispatcher/dispatcher.py
index bf6fcf8..c306f0b 100644
--- a/maple/function/dispatcher/dispatcher.py
+++ b/maple/function/dispatcher/dispatcher.py
@@ -25,11 +25,11 @@ def __call__(self, commandcontrol: dict, jobtype: int, atoms: Union[Atoms, Molec
self.commandcontrol = commandcontrol
self.set_throshould(atoms)
if jobtype == 'opt':
- from .optimization import Optmization
+ from .optimization import Optimization
if isinstance(atoms, (list, Molecules)):
raise NotImplementedError('For optimization job, only one Atoms object is allowed.')
- opt = Optmization(output=output, atoms=atoms, method=commandcontrol.params.get('method'), params=commandcontrol.params)
+ opt = Optimization(output=output, atoms=atoms, params=commandcontrol.params)
opt.run()
elif jobtype == 'sp':
diff --git a/maple/function/dispatcher/md/test_nvt_projection_bookkeeping.py b/maple/function/dispatcher/md/test_nvt_projection_bookkeeping.py
deleted file mode 100644
index ccb4258..0000000
--- a/maple/function/dispatcher/md/test_nvt_projection_bookkeeping.py
+++ /dev/null
@@ -1,207 +0,0 @@
-import io
-
-import numpy as np
-from ase import Atoms
-from ase.calculators.calculator import Calculator, all_changes
-
-from maple.function.dispatcher.md.ensemble.nvt import NVT, _apply_projection_with_work
-from maple.function.dispatcher.md.logger import MDLogger
-from maple.function.dispatcher.md.utils import calculate_kinetic_energy
-
-
-def test_apply_projection_with_work_tracks_com_projection_energy_change():
- atoms = Atoms("H2", positions=[[0.0, 0.0, 0.0], [0.0, 0.0, 0.74]])
- atoms.pbc = [True, True, True]
-
- velocities = np.array([
- [1.0, 0.0, 0.0],
- [1.0, 0.0, 0.0],
- ])
-
- kinetic_before = calculate_kinetic_energy(atoms, velocities)
- projected, projection, delta_w_proj = _apply_projection_with_work(
- atoms,
- velocities,
- step=1,
- remove_com_every=1,
- remove_angular_every=0,
- )
- kinetic_after = calculate_kinetic_energy(atoms, projected)
-
- assert projection == "com"
- assert np.allclose(projected, 0.0)
- assert np.isclose(delta_w_proj, kinetic_after - kinetic_before)
- assert delta_w_proj < 0.0
-
-
-def test_apply_projection_with_work_tracks_angular_projection_energy_change():
- atoms = Atoms("H2", positions=[[-0.37, 0.0, 0.0], [0.37, 0.0, 0.0]])
- atoms.pbc = [False, False, False]
-
- velocities = np.array([
- [0.0, -1.0, 0.0],
- [0.0, 1.0, 0.0],
- ])
-
- kinetic_before = calculate_kinetic_energy(atoms, velocities)
- projected, projection, delta_w_proj = _apply_projection_with_work(
- atoms,
- velocities,
- step=1,
- remove_com_every=0,
- remove_angular_every=1,
- )
- kinetic_after = calculate_kinetic_energy(atoms, projected)
-
- assert projection == "angular"
- assert np.allclose(projected, 0.0, atol=1e-12)
- assert np.isclose(delta_w_proj, kinetic_after - kinetic_before)
- assert delta_w_proj < 0.0
-
-
-class ZeroCalculator(Calculator):
- implemented_properties = ["energy", "forces"]
-
- def calculate(self, atoms=None, properties=("energy",), system_changes=all_changes):
- super().calculate(atoms, properties, system_changes)
- n_atoms = len(atoms)
- self.results["energy"] = 0.0
- self.results["forces"] = np.zeros((n_atoms, 3))
-
-
-def test_nvt_vrescale_conserved_energy_includes_projection_work(monkeypatch, tmp_path):
- atoms = Atoms("H2", positions=[[0.0, 0.0, 0.0], [0.0, 0.0, 0.74]])
- atoms.pbc = [True, True, True]
- atoms.calc = ZeroCalculator()
-
- md = NVT(
- output=str(tmp_path / "nvt.out"),
- atoms=atoms,
- paras={
- "thermostat": "v-rescale",
- "steps": 1,
- "timestep": 0.5,
- "temperature": 300.0,
- "tau_t": 100.0,
- "log_every": 1,
- "traj_every": 1,
- "remove_com": False,
- "remove_com_every": 1,
- "random_seed": 1,
- "verbose": 0,
- },
- )
-
- initial_v = np.array([
- [1.0, 0.0, 0.0],
- [1.0, 0.0, 0.0],
- ])
-
- class StubThermostat:
- def __init__(self, velocities):
- self.timestep = md.params.timestep
- self._velocities = velocities
-
- def apply(self, velocities):
- return self._velocities.copy(), 0.0
-
- class StubIntegrator:
- def __init__(self, atoms, timestep):
- self.timestep = timestep
-
- def step(self, velocities, forces):
- return velocities.copy(), np.zeros_like(forces)
-
- captured = {}
-
- def capture_log_step(**kwargs):
- captured["conserved_energy"] = kwargs["conserved_energy"]
- captured["kinetic_energy"] = kwargs["kinetic_energy"]
- captured["potential_energy"] = kwargs["potential_energy"]
-
- monkeypatch.setattr("maple.function.dispatcher.md.ensemble.nvt.initialize_velocities", lambda *args, **kwargs: initial_v.copy())
- monkeypatch.setattr("maple.function.dispatcher.md.ensemble.nvt.VelocityVerlet", StubIntegrator)
- monkeypatch.setattr(md, "thermostat", StubThermostat(initial_v))
- monkeypatch.setattr(md.logger, "log_step", capture_log_step)
- monkeypatch.setattr(md.logger, "start_simulation", lambda **kwargs: None)
- monkeypatch.setattr(md.logger, "end_simulation", lambda **kwargs: None)
- monkeypatch.setattr(md.logger, "log_main", lambda lines: None)
-
- md.run()
-
- expected_projection_work = -calculate_kinetic_energy(atoms, initial_v)
- expected_conserved = captured["kinetic_energy"] + captured["potential_energy"] - expected_projection_work
-
- assert np.isclose(captured["kinetic_energy"], 0.0)
- assert np.isclose(captured["conserved_energy"], expected_conserved)
- assert np.isclose(captured["conserved_energy"], -expected_projection_work)
-
-
-def test_mdlogger_progress_and_thermo_include_conserved_energy_for_vrescale(tmp_path, monkeypatch):
- output_path = tmp_path / "nvt.out"
- output_path.write_text("", encoding="utf-8")
- logger = MDLogger(output_path=str(output_path), log_every=100, traj_every=100, verbose=1)
-
- atoms = Atoms("H2", positions=[[0.0, 0.0, 0.0], [0.0, 0.0, 0.74]])
- atoms.pbc = [False, False, False]
- velocities = np.zeros((2, 3))
-
- printed = []
- monkeypatch.setattr("builtins.print", lambda *args, **kwargs: printed.append("".join(str(a) for a in args)))
-
- logger.start_simulation(
- ensemble="nvt",
- timestep=0.5,
- n_steps=100,
- temperature=300.0,
- atoms=atoms,
- step_offset=0,
- write_sync_thermo=False,
- write_conserved_energy=True,
- )
- logger.log_step(
- step=100,
- time=50.0,
- temperature=300.0,
- kinetic_energy=1.0,
- potential_energy=2.0,
- total_energy=3.0,
- atoms=atoms,
- velocities=velocities,
- conserved_energy=2.5,
- )
-
- thermo_text = logger.thermo_path.read_text(encoding="utf-8")
-
- assert "H_cons_ext(Ha)" in thermo_text
- assert any("H_cons_ext(Ha)" in line for line in printed)
-
-
-def test_mdlogger_start_simulation_backs_up_preexisting_rst_files(tmp_path, monkeypatch):
- output_path = tmp_path / "nvt.out"
- output_path.write_text("", encoding="utf-8")
- logger = MDLogger(output_path=str(output_path), log_every=100, traj_every=100, verbose=0)
-
- atoms = Atoms("H2", positions=[[0.0, 0.0, 0.0], [0.0, 0.0, 0.74]])
- atoms.pbc = [False, False, False]
-
- logger.rst_path.write_text("rst-current", encoding="utf-8")
- logger.rst_prev_path.write_text("rst-prev", encoding="utf-8")
-
- monkeypatch.setattr(logger, "log_main", lambda *args, **kwargs: None)
-
- logger.start_simulation(
- ensemble="nvt",
- timestep=0.5,
- n_steps=10,
- temperature=300.0,
- atoms=atoms,
- step_offset=0,
- write_sync_thermo=False,
- )
-
- backup_current = logger.rst_path.parent / f"#{logger.rst_path.name}.1#"
- backup_prev = logger.rst_prev_path.parent / f"#{logger.rst_prev_path.name}.1#"
-
- assert backup_current.exists()
- assert backup_prev.exists()
diff --git a/maple/function/dispatcher/optimization/__init__.py b/maple/function/dispatcher/optimization/__init__.py
index 845fd1a..27030a9 100644
--- a/maple/function/dispatcher/optimization/__init__.py
+++ b/maple/function/dispatcher/optimization/__init__.py
@@ -1,2 +1,2 @@
-from .optimization import Optmization
\ No newline at end of file
+from .optimization import Optimization, Optmization
diff --git a/maple/function/dispatcher/optimization/algorithm/DIIS.py b/maple/function/dispatcher/optimization/algorithm/DIIS.py
index a2a7e07..67da0df 100644
--- a/maple/function/dispatcher/optimization/algorithm/DIIS.py
+++ b/maple/function/dispatcher/optimization/algorithm/DIIS.py
@@ -15,7 +15,6 @@
from typing import List, Optional, Tuple
import numpy as np
from ase import Atoms
-from .logger import log_info
@dataclass
diff --git a/maple/function/dispatcher/optimization/algorithm/LBFGS.py b/maple/function/dispatcher/optimization/algorithm/LBFGS.py
index a9ecd8e..7df39cc 100644
--- a/maple/function/dispatcher/optimization/algorithm/LBFGS.py
+++ b/maple/function/dispatcher/optimization/algorithm/LBFGS.py
@@ -5,26 +5,9 @@
import numpy as np
from ase import Atoms
-from .logger import log_info
-from ...jobABC import JobABC
-
-# ==============================================
-# Utility: write XYZ trajectory
-# ==============================================
-def write_xyz(filename: str, atoms_list: List[Atoms], energies: List[float] | None = None):
- """Write one or more structures in XYZ format."""
- with open(filename, "w") as f:
- for i, at in enumerate(atoms_list):
- pos = at.get_positions()
- symbols = at.get_chemical_symbols()
- f.write(f"{len(symbols)}\n")
- if energies is not None:
- f.write(f"Image {i} Energy = {energies[i]:.10f}\n")
- else:
- f.write(f"Image {i}\n")
- for s, (x, y, z) in zip(symbols, pos):
- f.write(f"{s:2s} {x: .10f} {y: .10f} {z: .10f}\n")
+from ._common import compute_metrics, is_converged, write_xyz
+from ...jobABC import JobABC
# ==============================================
@@ -36,9 +19,8 @@ class LBFGSParams:
curvature: float = 70.0
max_step: float = 0.2
max_iter: int = 256
- write_traj: bool = False
- traj_every: int = 1
- verbose: int = 1
+ verbose: int = 1
+ log_final_paths: bool = True
# ==============================================
@@ -64,12 +46,10 @@ def __init__(self,
f"curvature: {self.params.curvature}\n",
f"max_step: {self.params.max_step}\n",
f"max_iter: {self.params.max_iter}\n",
- f"write_traj: {self.params.write_traj}\n",
- f"traj_every: {self.params.traj_every}\n",
f"verbose: {self.params.verbose}\n",
"=" * 70 + "\n\n",
]
- log_info(param_info, self.output)
+ self.log_info(param_info)
self.S: List[np.ndarray] = []
self.Y: List[np.ndarray] = []
@@ -98,7 +78,10 @@ def _two_loop(self, grad_flat: np.ndarray) -> np.ndarray:
b = rho * np.dot(y, z)
z += s * (a - b)
- return -z
+ direction = -z
+ if not np.all(np.isfinite(direction)) or np.dot(direction, grad_flat) >= 0.0:
+ direction = -(1.0 / self.params.curvature) * grad_flat
+ return direction
def _clip_step(self, step_cart: np.ndarray) -> np.ndarray:
max_disp = float(np.max(np.abs(step_cart)))
@@ -107,11 +90,14 @@ def _clip_step(self, step_cart: np.ndarray) -> np.ndarray:
return step_cart
def _update_history(self, s_vec: np.ndarray, y_vec: np.ndarray):
- rho_val = 1.0 / (np.dot(y_vec, s_vec) + 1e-20)
- if np.isfinite(rho_val):
- self.S.append(s_vec.copy())
- self.Y.append(y_vec.copy())
- self.rhos.append(rho_val)
+ curvature = np.dot(y_vec, s_vec)
+ if not np.isfinite(curvature) or curvature <= 1e-12:
+ return
+
+ rho_val = 1.0 / curvature
+ self.S.append(s_vec.copy())
+ self.Y.append(y_vec.copy())
+ self.rhos.append(rho_val)
if len(self.S) > self.params.memory:
self.S.pop(0); self.Y.pop(0); self.rhos.pop(0)
@@ -119,10 +105,7 @@ def _update_history(self, s_vec: np.ndarray, y_vec: np.ndarray):
def _build_iter_message(self, iteration, e, step_cart, f):
"""Build per-iteration info message (store even if verbose=0)."""
atoms = self.atoms
- atoms.max_dp = np.abs(step_cart).max()
- atoms.rms_dp = np.sqrt((step_cart ** 2).sum() / step_cart.size * 3)
- atoms.max_f = np.abs(f).max()
- atoms.rms_f = np.sqrt((f ** 2).sum() / step_cart.size * 3)
+ compute_metrics(atoms, step_cart, f)
if self.params.verbose == 1:
title = f"Iteration: {iteration}"
@@ -153,38 +136,42 @@ def _build_iter_message(self, iteration, e, step_cart, f):
def _log_iter(self, info_message):
"""Print iteration info only if verbose=1."""
if self.params.verbose == 1:
- log_info(info_message, self.output)
+ self.log_info(info_message)
+
+ def _finalize_run(self, e: float, summary: str, opt_traj_file: str) -> None:
+ """Write final _opt.xyz and log the closing summary."""
+ base, _ = os.path.splitext(self.output)
+ opt_file = base + "_opt.xyz"
+ write_xyz(opt_file, [self.atoms], energies=[e])
+ if self.params.verbose != 1 and self._last_iter_info is not None:
+ self.log_info(self._last_iter_info)
+ info = [f"\n{summary}\n"]
+ if self.params.log_final_paths:
+ info.extend([
+ f"Final frame written to {opt_file}\n",
+ f"Optimization trajectory written to {opt_traj_file}\n",
+ ])
+ self.log_info(info)
# ----------------------------------------------------------
- def run(self):
+ def run(self) -> Atoms:
base, _ = os.path.splitext(self.output)
- traj_file = base + "_opt_traj.xyz"
- final_traj_file = base + "_traj.xyz"
+ opt_traj_file = base + "_opt_traj.xyz"
atoms = self.atoms
+ iteration = 0
r = atoms.get_positions()
e = float(atoms.get_potential_energy(force_consistent=True))
+ write_xyz(opt_traj_file, [atoms.copy()], energies=[e])
f = atoms.get_forces()
- iteration = 0
-
- # Initialize trajectory collection for _traj.xyz
- traj_atoms_list = []
- traj_energies_list = []
- traj_atoms_list.append(atoms.copy())
- traj_energies_list.append(e)
-
- # only write trajectory when verbose=1
- if self.params.verbose == 1 and self.params.write_traj and iteration % self.params.traj_every == 0:
- write_xyz(traj_file, [atoms.copy()], energies=[e])
-
while iteration < self.params.max_iter:
- grad = f.reshape(-1)
+ grad = (-f).reshape(-1)
step_flat = self._two_loop(grad)
step = self._clip_step(step_flat.reshape(f.shape))
r_old = r.copy()
- f_old = f.copy()
+ grad_old = grad.copy()
atoms.set_positions(r + step)
r = atoms.get_positions()
@@ -192,15 +179,12 @@ def run(self):
e = float(atoms.get_potential_energy(force_consistent=True))
s_vec = (r - r_old).reshape(-1)
- y_vec = (f - f_old).reshape(-1)
+ grad = (-f).reshape(-1)
+ y_vec = grad - grad_old
self._update_history(s_vec, y_vec)
iteration += 1
- # Collect trajectory for _traj.xyz (always collect, regardless of verbose)
- traj_atoms_list.append(atoms.copy())
- traj_energies_list.append(e)
-
# build & store last iteration info
last_info = self._build_iter_message(iteration, e, step_cart=step, f=f)
self._last_iter_info = last_info
@@ -208,66 +192,26 @@ def run(self):
# per-iteration log only when verbose=1
self._log_iter(last_info)
- # trajectory only when verbose=1
- if self.params.verbose == 1 and self.params.write_traj and iteration % self.params.traj_every == 0:
- write_xyz(traj_file, [atoms.copy()], energies=[e])
-
- # ---------- convergence check ----------
- if (
- atoms.max_f <= atoms.f_max_th
- and atoms.rms_f <= atoms.f_rms_th
- and atoms.max_dp <= atoms.dp_max_th
- and atoms.rms_dp <= atoms.dp_rms_th
- ):
- # Write final _traj.xyz and _opt.xyz (always, regardless of verbose)
- write_xyz(final_traj_file, traj_atoms_list, energies=traj_energies_list)
- opt_file = base + "_opt.xyz"
- write_xyz(opt_file, [atoms], energies=[e])
-
- if self.params.verbose == 1:
- # verbose mode: detailed message
- log_info(self._last_iter_info, self.output)
- log_info(
- [f"\nLBFGS converged at iteration {iteration}. "
- f"Final frame written to {opt_file}\n"
- f"Complete trajectory written to {final_traj_file}\n"],
- self.output,
- )
- else:
- # silent mode: only final frame info + summary
- log_info(self._last_iter_info, self.output)
- log_info(
- [f"\nLBFGS converged at iteration {iteration}.\n"
- f"Final frame written to {opt_file}\n"
- f"Complete trajectory written to {final_traj_file}\n"],
- self.output,
- )
+ converged = is_converged(atoms)
+ write_xyz(
+ opt_traj_file,
+ [atoms.copy()],
+ energies=[e],
+ mode="a",
+ start_index=iteration,
+ )
+ if converged:
+ self._finalize_run(
+ e,
+ f"LBFGS converged at iteration {iteration}.",
+ opt_traj_file,
+ )
return atoms
- # -------------- NOT converged --------------
- # Write final _traj.xyz and _opt.xyz (always, regardless of verbose)
- write_xyz(final_traj_file, traj_atoms_list, energies=traj_energies_list)
- opt_file = base + "_opt.xyz"
- write_xyz(opt_file, [atoms], energies=[e])
-
- if self.params.verbose == 1:
- # verbose mode: detailed message
- log_info(self._last_iter_info, self.output)
- log_info(
- [f"\nLBFGS did NOT converge after {self.params.max_iter} iterations. "
- f"Final frame written to {opt_file}\n"
- f"Complete trajectory written to {final_traj_file}\n"],
- self.output,
- )
- else:
- # silent mode: only final frame info + summary
- log_info(self._last_iter_info, self.output)
- log_info(
- [f"\nLBFGS did NOT converge after {self.params.max_iter} iterations.\n"
- f"Final frame written to {opt_file}\n"
- f"Complete trajectory written to {final_traj_file}\n"],
- self.output,
- )
-
- return atoms
\ No newline at end of file
+ self._finalize_run(
+ e,
+ f"LBFGS did NOT converge after {self.params.max_iter} iterations.",
+ opt_traj_file,
+ )
+ return atoms
diff --git a/maple/function/dispatcher/optimization/algorithm/RFO.py b/maple/function/dispatcher/optimization/algorithm/RFO.py
index 2f32e1c..145b1bf 100644
--- a/maple/function/dispatcher/optimization/algorithm/RFO.py
+++ b/maple/function/dispatcher/optimization/algorithm/RFO.py
@@ -5,50 +5,15 @@
import numpy as np
from ase import Atoms
-from .logger import log_info
-from ...jobABC import JobABC
-
-# ==============================================
-# Small utilities
-# ==============================================
-def write_xyz(filename: str, atoms_list: List[Atoms], energies: List[float] | None = None):
- """Write one or more structures in XYZ format."""
- with open(filename, "w") as f:
- for i, at in enumerate(atoms_list):
- pos = at.get_positions()
- symbols = at.get_chemical_symbols()
- f.write(f"{len(symbols)}\n")
- if energies is not None:
- f.write(f"Image {i} Energy = {energies[i]:.10f}\n")
- else:
- f.write(f"Image {i}\n")
- for s, (x, y, z) in zip(symbols, pos):
- f.write(f"{s:2s} {x: .10f} {y: .10f} {z: .10f}\n")
-
-
-def to_numpy_f64(x):
- """Convert input to float64 numpy array or float."""
- if isinstance(x, np.ndarray):
- return x.astype(np.float64, copy=False)
- try:
- import torch
- if isinstance(x, torch.Tensor):
- arr = x.detach().cpu().numpy()
- return arr.astype(np.float64, copy=False)
- except Exception:
- pass
- if np.isscalar(x):
- return float(x)
- return np.asarray(x, dtype=np.float64)
-
-
-def vec1d(x, n_expected=None):
- """Convert to float64 1D vector and optionally check length."""
- v = to_numpy_f64(x).reshape(-1)
- if n_expected is not None and v.size != n_expected:
- raise ValueError(f"Expected size {n_expected}, got {v.size}")
- return v
+from ._common import (
+ compute_metrics,
+ is_converged,
+ to_numpy_f64,
+ vec1d,
+ write_xyz,
+)
+from ...jobABC import JobABC
# ==============================================
@@ -56,343 +21,367 @@ def vec1d(x, n_expected=None):
# ==============================================
@dataclass
class RFOParams:
- # iterations / trust region
- max_iter: int = 256
- trust_radius_init: float = 0.2
- trust_radius_min: float = 1e-3
- trust_radius_max: float = 1.0
+ # iterations / trust region
+ max_iter: int = 256
+ trust_radius_init: float = 0.2
+ trust_radius_min: float = 1e-3
+ trust_radius_max: float = 1.0
- # trust-region acceptance thresholds (like PRFO)
- eta_shrink: float = 0.75 # if rho < eta_shrink and not at min radius -> reject & shrink
- eta_expand: float = 1.75 # if rho > eta_expand and on boundary -> expand
+ # trust-region acceptance thresholds (like PRFO)
+ eta_shrink: float = 0.75 # if rho < eta_shrink and not at min radius -> reject & shrink
+ eta_expand: float = 1.75 # if rho > eta_expand and on boundary -> expand
- # eigen / numerical details
- evals_eps: float = 1e-10 # tiny eigenvalue regularization
- mu_margin: float = 1e-8 # margin below min(w) for bisection upper bound
- max_bisect_it: int = 60
+ # eigen / numerical details
+ evals_eps: float = 1e-10 # tiny eigenvalue regularization
+ mu_margin: float = 1e-8 # margin below min(w) for bisection upper bound
+ max_bisect_it: int = 60
- # trajectory output
- write_traj: bool = True
- traj_every: int = 1
+ # output verbosity
+ verbose: int = 1
+ log_final_paths: bool = True
# ==============================================
# RFO Minimizer
# ==============================================
class RFO(JobABC):
- """
- Rational Function Optimization (RFO) for local minimization with
- trust region logic, mass-weighting, and rho-based acceptance/rejection.
- """
-
- def __init__(self,
- atoms: Atoms,
- output: str,
- paras: Optional[dict] = None):
- super().__init__(output)
- self.atoms = atoms
- self.params = self._init_params(RFOParams, paras, ("rfo", "RFO", "opt"))
- self.trust_radius = float(self.params.trust_radius_init)
-
- # ----------------------------------------------------------
- # Public API
- # ----------------------------------------------------------
- def run(self) -> int:
- """
- Run RFO-based minimization using trust region in mass-weighted coordinates.
- Writes _opt_traj.xyz (if enabled) and _opt.xyz on finish.
- Returns the number of accepted iterations.
- """
- atoms = self.atoms
- base, _ = os.path.splitext(self.output)
- traj_file = base + "_opt_traj.xyz"
-
- # initial energy/forces
- E = to_numpy_f64(atoms.get_potential_energy(force_consistent=True))
- F = to_numpy_f64(atoms.get_forces())
- iteration = 0
-
- if self.params.write_traj and iteration % self.params.traj_every == 0:
- write_xyz(traj_file, [atoms.copy()], energies=[float(E)])
-
- # main loop
- while iteration < self.params.max_iter:
- X = atoms.get_positions().reshape(-1, 3)
- E_old = float(E)
- F_cart = to_numpy_f64(F)
- g_cart = vec1d(-F_cart) # gradient = -forces (flattened)
-
- # Hessian (Cartesian) -> to numpy
- H_cart = self._calculate_hessian(atoms)
- n3 = H_cart.shape[0]
- if g_cart.size != n3:
- raise ValueError(f"Gradient size {g_cart.size} != Hessian dim {n3}")
-
- # Mass weighting
- D, g_mw, H_mw = self._mass_weight(H_cart, g_cart, atoms)
-
- # Build single-shift RFO step in MW coords with trust region
- s_mw, on_boundary, model_change = self._rfo_step_mw(H_mw, g_mw, self.trust_radius)
-
- # Convert step back to Cartesian
- s_cart = vec1d(D * s_mw, n3)
-
- # Trial geometry
- X_new = (X + s_cart.reshape(-1, 3))
- atoms.set_positions(X_new)
-
- # Evaluate actual energy and forces at trial
- E_new = to_numpy_f64(atoms.get_potential_energy(force_consistent=True))
- F_new = to_numpy_f64(atoms.get_forces())
-
- actual_change = float(E_new - E_old)
- rho = None
- if abs(model_change) > 1e-16 and np.isfinite(model_change):
- rho = actual_change / model_change
-
- # Accept / reject based on rho (PRFO-style)
- accepted = self._accept_or_reject(rho, on_boundary)
-
- if accepted:
- # accept: update reference state, possibly expand radius
- if (rho is not None) and (rho > self.params.eta_expand) and on_boundary:
- self.trust_radius = min(self.params.trust_radius_max, 2.0 * self.trust_radius)
-
- # logging & convergence metrics
- dof = s_cart.size
- atoms.max_dp = abs(s_cart).max()
- atoms.rms_dp = np.sqrt((s_cart**2).sum() / dof)
- atoms.max_f = abs(F_new).max()
- atoms.rms_f = np.sqrt((F_new**2).sum() / dof)
-
- step_norm_mw = float(np.linalg.norm(s_mw))
- actual_change = float(E_new - E_old)
-
- self._log_iteration(
- iteration=iteration + 1,
- energy=float(E_new),
- s_cart=s_cart,
- forces=F_new,
- rho=rho,
- model_change=model_change,
- actual_change=actual_change,
- step_norm_mw=step_norm_mw,
- on_boundary=on_boundary,
- )
-
-
- # trajectory
- if self.params.write_traj and (iteration + 1) % self.params.traj_every == 0:
- write_xyz(traj_file, [atoms.copy()], energies=[float(E_new)])
-
- # convergence check
- if (
- atoms.max_f <= atoms.f_max_th
- and atoms.rms_f <= atoms.f_rms_th
- and atoms.max_dp <= atoms.dp_max_th
- and atoms.rms_dp <= atoms.dp_rms_th
- ):
- opt_file = base + "_opt.xyz"
- e_final = float(E_new)
- write_xyz(opt_file, [atoms], energies=[e_final])
- log_info([
- f"\nRFO optimization converged at iteration {iteration + 1}.\n",
- f"\nFinal optimized structure written to: {opt_file}\n"
- ], self.output)
- return iteration + 1
-
- # advance
- E = E_new
- F = F_new
- iteration += 1
-
- else:
- # reject: rollback geometry, shrink radius, DO NOT increment iteration
- atoms.set_positions(X) # rollback
- self.trust_radius = max(self.params.trust_radius_min, 0.5 * self.trust_radius)
- # re-evaluate current E/F (at the old geometry)
- E = to_numpy_f64(atoms.get_potential_energy(force_consistent=True))
- F = to_numpy_f64(atoms.get_forces())
- # log the rejection event
- # self._log_rejection(iteration + 1, rho)
-
- # max iterations reached
- opt_file = base + "_opt.xyz"
- e_final = float(to_numpy_f64(atoms.get_potential_energy(force_consistent=True)))
- write_xyz(opt_file, [atoms], energies=[e_final])
- log_info([
- f"\nRFO optimization reached max iterations ({self.params.max_iter}).\n",
- f"\nLast optimized structure written to: {opt_file}\n"
- ], self.output)
- return iteration
-
- # ----------------------------------------------------------
- # Core math
- # ----------------------------------------------------------
- def _calculate_hessian(self, atoms: Atoms) -> np.ndarray:
- """Fetch Hessian from calculator and ensure square (3N x 3N) float64."""
- H = atoms.calc.get_hessian(atoms)
- H = to_numpy_f64(H)
- if H.ndim == 3 and H.shape[0] == 1:
- H = H[0]
- if H.ndim != 2 or H.shape[0] != H.shape[1]:
- raise ValueError(f"Hessian must be square, got shape={H.shape}")
- return H
-
- def _mass_weight(self, H_cart: np.ndarray, g_cart: np.ndarray, atoms: Atoms) -> Tuple[np.ndarray, np.ndarray, np.ndarray]:
- """Mass weight gradient and Hessian. Returns (D, g_mw, H_mw) with D=1/sqrt(m)."""
- n3 = H_cart.shape[0]
- masses = to_numpy_f64(atoms.get_masses())
- masses = np.where(masses > 0.0, masses, 1.0)
- D = vec1d(1.0 / np.sqrt(np.repeat(masses, 3)), n3) # (3N,)
- g_mw = vec1d(D * g_cart, n3)
- H_mw = (D[:, None] * H_cart) * D[None, :]
- return D, g_mw, H_mw
-
- def _rfo_step_mw(self, H_mw: np.ndarray, g_mw: np.ndarray, trust_radius: float) -> Tuple[np.ndarray, bool, float]:
- """
- Single-shift RFO step in mass-weighted coordinates with trust region.
- Returns:
- s_mw : step in MW coords
- on_boundary : True if ||s_mw|| == trust_radius (within tolerance)
- model_change: quadratic model energy change (g·s + 0.5 s^T H s) in MW coords
- """
- p = self.params
-
- # Eigendecomposition in MW coords
- w, V = np.linalg.eigh(H_mw)
- g_proj = V.T @ g_mw
-
- # Regularize tiny eigenvalues to avoid dividing by ~0
- tiny = (np.abs(w) < p.evals_eps)
- w = np.where(tiny & (w == 0.0), p.evals_eps, w)
- w = np.where(tiny & (w != 0.0), np.sign(w) * p.evals_eps, w)
-
- # Unconstrained RFO (single-shift with mu=0) equals steepest Newton-like:
- # s_unc = -g_proj / w (in eigen basis), then rotate back
- denom0 = np.where(np.abs(w) < p.evals_eps, np.sign(w) * p.evals_eps, w)
- s_unc_eig = - g_proj / denom0
- s_unc = V @ s_unc_eig
- norm_unc2 = float(np.dot(s_unc, s_unc))
- R2 = trust_radius * trust_radius
-
- if norm_unc2 <= R2:
- # inside trust radius: accept unconstrained step
- s = s_unc
- # model change (in MW coords)
- Hs = H_mw @ s
- model_change = float(g_mw.dot(s) + 0.5 * s.dot(Hs))
- return s, False, model_change
-
- # Otherwise, solve for shift μ < min(w) such that ||s(μ)||^2 = R^2
- # s_eig(μ) = - g_proj / (w - μ)
- # F(μ) = sum_i (g_proj_i / (w_i - μ))^2 - R^2 = 0, μ < min(w)
- w_min = float(np.min(w))
- b = w_min - p.mu_margin
-
- def F(mu):
- denom = w - mu
- denom = np.where(np.abs(denom) < p.evals_eps, np.sign(denom) * p.evals_eps, denom)
- return float(np.sum((g_proj / denom)**2) - R2)
-
- # Find a < b with F(a) < 0 (norm below R) and F(b) > 0 (norm above R)
- # Start from b-1.0 and expand downwards if needed.
- a = b - 1.0
- Fa = F(a)
- it = 0
- while Fa > 0.0 and it < p.max_bisect_it:
- a -= max(1.0, abs(a) * 0.5)
- Fa = F(a)
- it += 1
-
- lo, hi = a, b
- for _ in range(p.max_bisect_it):
- mid = 0.5 * (lo + hi)
- Fm = F(mid)
- if Fm > 0.0:
- hi = mid
- else:
- lo = mid
- if abs(hi - lo) < 1e-12:
- break
- mu_star = 0.5 * (lo + hi)
-
- denom = w - mu_star
- denom = np.where(np.abs(denom) < p.evals_eps, np.sign(denom) * p.evals_eps, denom)
- s_eig = - g_proj / denom
- s = V @ s_eig
- # Clamp numerically to the boundary (make sure ||s||≈R)
- nrm = float(np.linalg.norm(s))
- if nrm > 0.0:
- s *= (trust_radius / nrm)
-
- # model change (quadratic approximation) in MW coords
- Hs = H_mw @ s
- model_change = float(g_mw.dot(s) + 0.5 * s.dot(Hs))
- return s, True, model_change
-
- def _accept_or_reject(self, rho: Optional[float], on_boundary: bool) -> bool:
- """
- Decide accept/reject based on rho and adapt trust radius if rejecting.
- """
- p = self.params
- # reject if rho bad and we can still shrink
- bad = (rho is None) or (not np.isfinite(rho)) or (rho < p.eta_shrink)
- if bad and (self.trust_radius > p.trust_radius_min * (1.0 + 1e-12)):
- return False
- return True
-
- # ----------------------------------------------------------
- # Logging
- # ----------------------------------------------------------
- def _log_iteration(self, iteration: int, energy: float, s_cart: np.ndarray,
- forces: np.ndarray, rho: Optional[float],
- model_change: float, actual_change: float,
- step_norm_mw: float, on_boundary: bool):
- atoms = self.atoms
- iter_str = f"Iteration: {iteration}"
-
- info_message = ['\n' + '-' * 70 + '\n', f'{iter_str.center(70)}\n\n']
- info_message.append(f'\n{"Coordinates".center(70)}\n')
- info_message.append('-' * 70)
- info_message.append('\n')
-
- for atom_index, atom in enumerate(atoms):
- element_type = atom.symbol
- coord = atom.position
- info_message.append(f"{atom_index:<4} {element_type:<2} {coord[0]:>20.4f} {coord[1]:>20.4f} {coord[2]:>20.4f}\n")
-
- info_message.append(f"\n\nEnergy: {energy:>12.6f} Convergence criteria Is converged \n")
-
- # ---- convergence metrics ----
- info_message.append(f"Maximum Force: {atoms.max_f:>12.6f} {atoms.f_max_th:>12.6f} {'Yes' if atoms.max_f <= atoms.f_max_th else 'No'}\n")
- info_message.append(f"RMS Force: {atoms.rms_f:>12.6f} {atoms.f_rms_th:>12.6f} {'Yes' if atoms.rms_f <= atoms.f_rms_th else 'No'}\n")
- info_message.append(f"Maximum Displacement: {atoms.max_dp:>12.6f} {atoms.dp_max_th:>12.6f} {'Yes' if atoms.max_dp <= atoms.dp_max_th else 'No'}\n")
- info_message.append(f"RMS Displacement: {atoms.rms_dp:>12.6f} {atoms.dp_rms_th:>12.6f} {'Yes' if atoms.rms_dp <= atoms.dp_rms_th else 'No'}\n")
-
- # ---- model vs actual ----
- info_message.append(
- f"\nModel change: {model_change: .6e} "
- f"Actual change: {actual_change: .6e} "
- f"rho: {rho if rho is not None else float('nan'): .3f}\n"
- )
-
- # ---- trust region info ----
- info_message.append(
- f"Trust radius (MW): {self.trust_radius: .6f} "
- f"Step norm (MW): {step_norm_mw: .6f} On boundary: {on_boundary}\n"
- )
-
- log_info(info_message, self.output)
-
-
- def _log_rejection(self, iteration: int, rho: Optional[float]):
- """Log a rejection event and the trust radius shrink."""
- info_message = [
- '\n' + '-' * 70 + '\n',
- f'{"Step Rejected".center(70)}\n\n',
- f"Iteration: {iteration}\n",
- f"rho: {rho if rho is not None else float('nan'): .3f}\n",
- f"New trust radius: {self.trust_radius: .6f}\n"
- ]
- log_info(info_message, self.output)
+ """
+ Rational Function Optimization (RFO) for local minimization with
+ trust region logic, mass-weighting, and rho-based acceptance/rejection.
+ """
+
+ def __init__(self,
+ atoms: Atoms,
+ output: str,
+ paras: Optional[dict] = None):
+ super().__init__(output)
+ self.atoms = atoms
+ self.params = self._init_params(RFOParams, paras, ("rfo", "RFO", "opt"))
+ self.trust_radius = float(self.params.trust_radius_init)
+ self._last_iter_info = None
+
+ # ----------------------------------------------------------
+ # Public API
+ # ----------------------------------------------------------
+ def run(self) -> Atoms:
+ """
+ Run RFO-based minimization using trust region in mass-weighted coordinates.
+ Writes _opt_traj.xyz during accepted steps and _opt.xyz on finish.
+ Returns the optimized Atoms object.
+ """
+ atoms = self.atoms
+ base, _ = os.path.splitext(self.output)
+ opt_traj_file = base + "_opt_traj.xyz"
+ iteration = 0
+
+ # initial energy/forces
+ E = to_numpy_f64(atoms.get_potential_energy(force_consistent=True))
+ write_xyz(opt_traj_file, [atoms.copy()], energies=[float(E)])
+ F = to_numpy_f64(atoms.get_forces())
+
+ # main loop
+ while iteration < self.params.max_iter:
+ X = atoms.get_positions().reshape(-1, 3)
+ E_old = float(E)
+ F_cart = to_numpy_f64(F)
+ g_cart = vec1d(-F_cart) # gradient = -forces (flattened)
+
+ # Hessian (Cartesian) -> to numpy
+ H_cart = self._calculate_hessian(atoms)
+ n3 = H_cart.shape[0]
+ if g_cart.size != n3:
+ raise ValueError(f"Gradient size {g_cart.size} != Hessian dim {n3}")
+
+ # Mass weighting
+ D, g_mw, H_mw = self._mass_weight(H_cart, g_cart, atoms)
+
+ # Build single-shift RFO step in MW coords with trust region
+ s_mw, on_boundary, model_change = self._rfo_step_mw(H_mw, g_mw, self.trust_radius)
+
+ # Convert step back to Cartesian
+ s_cart = vec1d(D * s_mw, n3)
+
+ # Trial geometry
+ X_new = (X + s_cart.reshape(-1, 3))
+ atoms.set_positions(X_new)
+
+ # Evaluate actual energy and forces at trial
+ E_new = to_numpy_f64(atoms.get_potential_energy(force_consistent=True))
+ F_new = to_numpy_f64(atoms.get_forces())
+
+ actual_change = float(E_new - E_old)
+ rho = None
+ if abs(model_change) > 1e-16 and np.isfinite(model_change):
+ rho = actual_change / model_change
+
+ # Accept / reject based on rho (PRFO-style)
+ accepted = self._accept_or_reject(rho, on_boundary)
+
+ if accepted:
+ # accept: update reference state, possibly expand radius
+ if (rho is not None) and (rho > self.params.eta_expand) and on_boundary:
+ self.trust_radius = min(self.params.trust_radius_max, 2.0 * self.trust_radius)
+
+ # logging & convergence metrics
+ compute_metrics(atoms, s_cart, F_new)
+
+ step_norm_mw = float(np.linalg.norm(s_mw))
+ actual_change = float(E_new - E_old)
+
+ self._log_iteration(
+ iteration=iteration + 1,
+ energy=float(E_new),
+ s_cart=s_cart,
+ forces=F_new,
+ rho=rho,
+ model_change=model_change,
+ actual_change=actual_change,
+ step_norm_mw=step_norm_mw,
+ on_boundary=on_boundary,
+ )
+
+
+ # trajectory
+ converged = is_converged(atoms)
+ write_xyz(
+ opt_traj_file,
+ [atoms.copy()],
+ energies=[float(E_new)],
+ mode="a",
+ start_index=iteration + 1,
+ )
+
+ # convergence check
+ if converged:
+ self._finalize_run(
+ float(E_new),
+ f"RFO optimization converged at iteration {iteration + 1}.",
+ opt_traj_file,
+ final_path_label="Final optimized structure written to:",
+ )
+ return atoms
+
+ # advance
+ E = E_new
+ F = F_new
+ iteration += 1
+
+ else:
+ # reject: rollback geometry, shrink radius, DO NOT increment iteration
+ atoms.set_positions(X) # rollback
+ self.trust_radius = max(self.params.trust_radius_min, 0.5 * self.trust_radius)
+ # re-evaluate current E/F (at the old geometry)
+ E = to_numpy_f64(atoms.get_potential_energy(force_consistent=True))
+ F = to_numpy_f64(atoms.get_forces())
+ # log the rejection event
+ # self._log_rejection(iteration + 1, rho)
+
+ # max iterations reached
+ e_final = float(to_numpy_f64(atoms.get_potential_energy(force_consistent=True)))
+ self._finalize_run(
+ e_final,
+ f"RFO optimization reached max iterations ({self.params.max_iter}).",
+ opt_traj_file,
+ final_path_label="Last optimized structure written to:",
+ )
+ return atoms
+
+ # ----------------------------------------------------------
+ # Core math
+ # ----------------------------------------------------------
+ def _calculate_hessian(self, atoms: Atoms) -> np.ndarray:
+ """Fetch Hessian from calculator and ensure square (3N x 3N) float64."""
+ H = atoms.calc.get_hessian(atoms)
+ H = to_numpy_f64(H)
+ if H.ndim == 3 and H.shape[0] == 1:
+ H = H[0]
+ if H.ndim != 2 or H.shape[0] != H.shape[1]:
+ raise ValueError(f"Hessian must be square, got shape={H.shape}")
+ return H
+
+ def _mass_weight(self, H_cart: np.ndarray, g_cart: np.ndarray, atoms: Atoms) -> Tuple[np.ndarray, np.ndarray, np.ndarray]:
+ """Mass weight gradient and Hessian. Returns (D, g_mw, H_mw) with D=1/sqrt(m)."""
+ n3 = H_cart.shape[0]
+ masses = to_numpy_f64(atoms.get_masses())
+ masses = np.where(masses > 0.0, masses, 1.0)
+ D = vec1d(1.0 / np.sqrt(np.repeat(masses, 3)), n3) # (3N,)
+ g_mw = vec1d(D * g_cart, n3)
+ H_mw = (D[:, None] * H_cart) * D[None, :]
+ return D, g_mw, H_mw
+
+ def _rfo_step_mw(self, H_mw: np.ndarray, g_mw: np.ndarray, trust_radius: float) -> Tuple[np.ndarray, bool, float]:
+ """
+ Single-shift RFO step in mass-weighted coordinates with trust region.
+ Returns:
+ s_mw : step in MW coords
+ on_boundary : True if ||s_mw|| == trust_radius (within tolerance)
+ model_change: quadratic model energy change (g·s + 0.5 s^T H s) in MW coords
+ """
+ p = self.params
+
+ # Eigendecomposition in MW coords
+ w, V = np.linalg.eigh(H_mw)
+ g_proj = V.T @ g_mw
+
+ # Regularize tiny eigenvalues to avoid dividing by ~0
+ tiny = (np.abs(w) < p.evals_eps)
+ w = np.where(tiny & (w == 0.0), p.evals_eps, w)
+ w = np.where(tiny & (w != 0.0), np.sign(w) * p.evals_eps, w)
+
+ # Unconstrained RFO (single-shift with mu=0) equals steepest Newton-like:
+ # s_unc = -g_proj / w (in eigen basis), then rotate back
+ denom0 = np.where(np.abs(w) < p.evals_eps, np.sign(w) * p.evals_eps, w)
+ s_unc_eig = - g_proj / denom0
+ s_unc = V @ s_unc_eig
+ norm_unc2 = float(np.dot(s_unc, s_unc))
+ R2 = trust_radius * trust_radius
+
+ if norm_unc2 <= R2:
+ # inside trust radius: accept unconstrained step
+ s = s_unc
+ # model change (in MW coords)
+ Hs = H_mw @ s
+ model_change = float(g_mw.dot(s) + 0.5 * s.dot(Hs))
+ return s, False, model_change
+
+ # Otherwise, solve for shift μ < min(w) such that ||s(μ)||^2 = R^2
+ # s_eig(μ) = - g_proj / (w - μ)
+ # F(μ) = sum_i (g_proj_i / (w_i - μ))^2 - R^2 = 0, μ < min(w)
+ w_min = float(np.min(w))
+ b = w_min - p.mu_margin
+
+ def F(mu):
+ denom = w - mu
+ denom = np.where(np.abs(denom) < p.evals_eps, np.sign(denom) * p.evals_eps, denom)
+ return float(np.sum((g_proj / denom)**2) - R2)
+
+ # Find a < b with F(a) < 0 (norm below R) and F(b) > 0 (norm above R)
+ # Start from b-1.0 and expand downwards if needed.
+ a = b - 1.0
+ Fa = F(a)
+ it = 0
+ while Fa > 0.0 and it < p.max_bisect_it:
+ a -= max(1.0, abs(a) * 0.5)
+ Fa = F(a)
+ it += 1
+
+ lo, hi = a, b
+ for _ in range(p.max_bisect_it):
+ mid = 0.5 * (lo + hi)
+ Fm = F(mid)
+ if Fm > 0.0:
+ hi = mid
+ else:
+ lo = mid
+ if abs(hi - lo) < 1e-12:
+ break
+ mu_star = 0.5 * (lo + hi)
+
+ denom = w - mu_star
+ denom = np.where(np.abs(denom) < p.evals_eps, np.sign(denom) * p.evals_eps, denom)
+ s_eig = - g_proj / denom
+ s = V @ s_eig
+ # Clamp numerically to the boundary (make sure ||s||≈R)
+ nrm = float(np.linalg.norm(s))
+ if nrm > 0.0:
+ s *= (trust_radius / nrm)
+
+ # model change (quadratic approximation) in MW coords
+ Hs = H_mw @ s
+ model_change = float(g_mw.dot(s) + 0.5 * s.dot(Hs))
+ return s, True, model_change
+
+ def _accept_or_reject(self, rho: Optional[float], on_boundary: bool) -> bool:
+ """
+ Decide accept/reject based on rho and adapt trust radius if rejecting.
+ """
+ p = self.params
+ # reject if rho bad and we can still shrink
+ bad = (rho is None) or (not np.isfinite(rho)) or (rho < p.eta_shrink)
+ if bad and (self.trust_radius > p.trust_radius_min * (1.0 + 1e-12)):
+ return False
+ return True
+
+ # ----------------------------------------------------------
+ # Logging
+ # ----------------------------------------------------------
+ def _finalize_run(
+ self,
+ energy: float,
+ summary: str,
+ opt_traj_file: str,
+ final_path_label: str,
+ ) -> None:
+ """Write final _opt.xyz and log the closing summary."""
+ base, _ = os.path.splitext(self.output)
+ opt_file = base + "_opt.xyz"
+ write_xyz(opt_file, [self.atoms], energies=[energy])
+ if self.params.verbose != 1 and self._last_iter_info is not None:
+ self.log_info(self._last_iter_info)
+
+ info = [f"\n{summary}\n"]
+ if self.params.log_final_paths:
+ info.extend([
+ f"\n{final_path_label} {opt_file}\n",
+ f"Optimization trajectory written to: {opt_traj_file}\n",
+ ])
+ self.log_info(info)
+
+ def _log_iteration(self, iteration: int, energy: float, s_cart: np.ndarray,
+ forces: np.ndarray, rho: Optional[float],
+ model_change: float, actual_change: float,
+ step_norm_mw: float, on_boundary: bool):
+ atoms = self.atoms
+
+ if self.params.verbose == 1:
+ iter_str = f"Iteration: {iteration}"
+ info_message = ['\n' + '-' * 70 + '\n', f'{iter_str.center(70)}\n\n']
+ else:
+ info_message = []
+
+ info_message.append(f'\n{"Coordinates".center(70)}\n')
+ info_message.append('-' * 70)
+ info_message.append('\n')
+
+ for atom_index, atom in enumerate(atoms):
+ element_type = atom.symbol
+ coord = atom.position
+ info_message.append(f"{atom_index:<4} {element_type:<2} {coord[0]:>20.4f} {coord[1]:>20.4f} {coord[2]:>20.4f}\n")
+
+ info_message.append(f"\n\nEnergy: {energy:>12.6f} Convergence criteria Is converged \n")
+
+ # ---- convergence metrics ----
+ info_message.append(f"Maximum Force: {atoms.max_f:>12.6f} {atoms.f_max_th:>12.6f} {'Yes' if atoms.max_f <= atoms.f_max_th else 'No'}\n")
+ info_message.append(f"RMS Force: {atoms.rms_f:>12.6f} {atoms.f_rms_th:>12.6f} {'Yes' if atoms.rms_f <= atoms.f_rms_th else 'No'}\n")
+ info_message.append(f"Maximum Displacement: {atoms.max_dp:>12.6f} {atoms.dp_max_th:>12.6f} {'Yes' if atoms.max_dp <= atoms.dp_max_th else 'No'}\n")
+ info_message.append(f"RMS Displacement: {atoms.rms_dp:>12.6f} {atoms.dp_rms_th:>12.6f} {'Yes' if atoms.rms_dp <= atoms.dp_rms_th else 'No'}\n")
+
+ if self.params.verbose == 1:
+ # ---- model vs actual ----
+ info_message.append(
+ f"\nModel change: {model_change: .6e} "
+ f"Actual change: {actual_change: .6e} "
+ f"rho: {rho if rho is not None else float('nan'): .3f}\n"
+ )
+
+ # ---- trust region info ----
+ info_message.append(
+ f"Trust radius (MW): {self.trust_radius: .6f} "
+ f"Step norm (MW): {step_norm_mw: .6f} On boundary: {on_boundary}\n"
+ )
+
+ self._last_iter_info = info_message
+
+ if self.params.verbose == 1:
+ self.log_info(info_message)
+
+ def _log_rejection(self, iteration: int, rho: Optional[float]):
+ """Log a rejection event and the trust radius shrink."""
+ info_message = [
+ '\n' + '-' * 70 + '\n',
+ f'{"Step Rejected".center(70)}\n\n',
+ f"Iteration: {iteration}\n",
+ f"rho: {rho if rho is not None else float('nan'): .3f}\n",
+ f"New trust radius: {self.trust_radius: .6f}\n"
+ ]
+ self.log_info(info_message)
diff --git a/maple/function/dispatcher/optimization/algorithm/SDCG.py b/maple/function/dispatcher/optimization/algorithm/SDCG.py
index 1eb16f7..1493486 100644
--- a/maple/function/dispatcher/optimization/algorithm/SDCG.py
+++ b/maple/function/dispatcher/optimization/algorithm/SDCG.py
@@ -26,35 +26,17 @@
import numpy as np
from ase import Atoms
-from .logger import log_info
+from ._common import compute_metrics, is_converged, write_xyz
from .DIIS import DIISAccelerator, DIISParams
from ...jobABC import JobABC
-def write_xyz(filename: str, atoms_list: List[Atoms],
- energies: Optional[List[float]] = None):
- """Write one or more structures in XYZ format."""
- with open(filename, "w") as f:
- for i, at in enumerate(atoms_list):
- pos = at.get_positions()
- symbols = at.get_chemical_symbols()
- f.write(f"{len(symbols)}\n")
- if energies is not None:
- f.write(f"Image {i} Energy = {energies[i]:.10f}\n")
- else:
- f.write(f"Image {i}\n")
- for s, (x, y, z) in zip(symbols, pos):
- f.write(f"{s:2s} {x: .10f} {y: .10f} {z: .10f}\n")
-
-
@dataclass
class SDCGParams:
"""SDCG fusion optimizer parameters."""
# General
max_step: float = 0.2 # Maximum step size (Angstrom)
max_iter: int = 256 # Maximum number of iterations
- write_traj: bool = False # Write trajectory file
- traj_every: int = 1 # Trajectory write interval
verbose: int = 1 # Verbosity level (0=silent, 1=detailed)
# Phase control
@@ -72,6 +54,7 @@ class SDCGParams:
diis_store_every: int = 5 # Store a snapshot every N steps
diis_min_snapshots: int = 3 # Minimum snapshots before GDIIS attempt
diis_memory: int = 6 # Maximum GDIIS history vectors
+ log_final_paths: bool = True # Log standalone optimizer artifact paths
class SDCG(JobABC):
@@ -170,12 +153,10 @@ def _log_params(self) -> None:
f"diis_enabled: {self.params.diis_enabled}\n",
f"diis_store_every: {self.params.diis_store_every}\n",
f"diis_memory: {self.params.diis_memory}\n",
- f"write_traj: {self.params.write_traj}\n",
- f"traj_every: {self.params.traj_every}\n",
f"verbose: {self.params.verbose}\n",
"=" * 70 + "\n\n",
]
- log_info(param_info, self.output)
+ self.log_info(param_info)
# ----------------------------------------------------------
# Step computation
@@ -274,12 +255,12 @@ def _switch_to_cg(self, iteration: int) -> None:
self._sd_step_counter = 0
if self.params.verbose == 1:
- log_info([
+ self.log_info([
f"\n{'=' * 70}\n",
f"Phase transition: SD -> CG at iteration {iteration}\n",
f" SD iterations completed: {self._sd_iter_count}\n",
f"{'=' * 70}\n\n",
- ], self.output)
+ ])
# ----------------------------------------------------------
# GDIIS acceleration
@@ -336,11 +317,11 @@ def _try_diis_acceleration(self, forces: np.ndarray,
if result is None:
if self.params.verbose == 1:
reason = getattr(self.diis, '_last_reject_reason', 'unknown')
- log_info([
+ self.log_info([
f" GDIIS extrapolation failed (iter {iteration}, "
f"nvec={len(self.diis.error_vectors)}, "
f"step_scale={step_scale:.4f}, reason={reason}). Skipping.\n"
- ], self.output)
+ ])
return None
new_pos, coeffs = result
@@ -350,10 +331,10 @@ def _try_diis_acceleration(self, forces: np.ndarray,
max_disp = np.abs(step).max()
if max_disp > self.params.max_step * 5.0:
if self.params.verbose == 1:
- log_info([
+ self.log_info([
f" GDIIS step too large (max_disp={max_disp:.4f}, "
f"limit={self.params.max_step * 5.0:.4f}). Dropping oldest.\n"
- ], self.output)
+ ])
self.diis.drop_oldest()
return None
@@ -369,10 +350,7 @@ def _build_iter_message(self, iteration: int, energy: float,
"""Build per-iteration info message."""
atoms = self.atoms
- atoms.max_dp = np.abs(step).max()
- atoms.rms_dp = np.sqrt((step ** 2).sum() / step.size * 3)
- atoms.max_f = np.abs(forces).max()
- atoms.rms_f = np.sqrt((forces ** 2).sum() / step.size * 3)
+ compute_metrics(atoms, step, forces)
if self.params.verbose == 1:
title = f"Iteration: {iteration} [{self._phase.upper()}]"
@@ -422,17 +400,22 @@ def _build_iter_message(self, iteration: int, energy: float,
def _log_iter(self, info_message: List[str]) -> None:
"""Print iteration info only if verbose=1."""
if self.params.verbose == 1:
- log_info(info_message, self.output)
+ self.log_info(info_message)
- def _check_convergence(self) -> bool:
- """Check convergence criteria."""
- atoms = self.atoms
- return (
- atoms.max_f <= atoms.f_max_th
- and atoms.rms_f <= atoms.f_rms_th
- and atoms.max_dp <= atoms.dp_max_th
- and atoms.rms_dp <= atoms.dp_rms_th
- )
+ def _finalize_run(self, energy: float, summary: str, opt_traj_file: str) -> None:
+ """Write final _opt.xyz and log the closing summary."""
+ base, _ = os.path.splitext(self.output)
+ opt_file = base + "_opt.xyz"
+ write_xyz(opt_file, [self.atoms], energies=[energy])
+ if self.params.verbose != 1 and self._last_iter_info is not None:
+ self.log_info(self._last_iter_info)
+ info = [f"\n{summary}\n"]
+ if self.params.log_final_paths:
+ info.extend([
+ f"Final frame written to {opt_file}\n",
+ f"Optimization trajectory written to {opt_traj_file}\n",
+ ])
+ self.log_info(info)
# ----------------------------------------------------------
# Main optimization loop
@@ -446,35 +429,25 @@ def run(self) -> Atoms:
Optimized Atoms object
"""
base, _ = os.path.splitext(self.output)
- traj_file = base + "_opt_traj.xyz"
- final_traj_file = base + "_traj.xyz"
+ opt_traj_file = base + "_opt_traj.xyz"
atoms = self.atoms
- # Initialize trajectory collection
- traj_atoms_list: List[Atoms] = []
- traj_energies_list: List[float] = []
-
# Get initial state
energy = float(atoms.get_potential_energy(force_consistent=True))
+ write_xyz(opt_traj_file, [atoms.copy()], energies=[energy])
forces = atoms.get_forces()
- traj_atoms_list.append(atoms.copy())
- traj_energies_list.append(energy)
-
- if self.params.verbose == 1 and self.params.write_traj:
- write_xyz(traj_file, [atoms.copy()], energies=[energy])
-
# Auto cg_switch_fmax: 0.5 * initial max force
initial_max_f = np.abs(forces).max()
cg_switch_threshold = self.params.cg_switch_fmax
if cg_switch_threshold <= 0.0 and self.params.sd_enabled and self.params.cg_enabled:
cg_switch_threshold = 0.5 * initial_max_f
if self.params.verbose == 1:
- log_info([
+ self.log_info([
f" Auto cg_switch_fmax = {cg_switch_threshold:.6f} "
f"(0.5 * initial max_f = {initial_max_f:.6f})\n"
- ], self.output)
+ ])
iteration = 0
@@ -494,6 +467,7 @@ def run(self) -> Atoms:
# Save state for BB estimation and GDIIS validation
saved_positions = atoms.get_positions().copy()
+ saved_forces = forces.copy()
saved_energy = energy
# Try GDIIS acceleration
@@ -516,10 +490,10 @@ def run(self) -> Atoms:
atoms.set_positions(saved_positions)
self.diis.drop_oldest()
if self.params.verbose == 1:
- log_info([
+ self.log_info([
f" GDIIS step rejected (dE={new_energy - saved_energy:+.6f}, "
f"fmax ratio={new_max_f / old_max_f:.2f}). Falling back to {self._phase.upper()}.\n"
- ], self.output)
+ ])
else:
energy = new_energy
forces = new_forces
@@ -539,7 +513,7 @@ def run(self) -> Atoms:
# Update BB history
self._prev_positions = saved_positions
- self._prev_forces = forces.copy()
+ self._prev_forces = saved_forces
# Track SD iterations for phase transition
if self._phase == "sd":
@@ -547,10 +521,6 @@ def run(self) -> Atoms:
iteration += 1
- # Collect trajectory
- traj_atoms_list.append(atoms.copy())
- traj_energies_list.append(energy)
-
# Build and log iteration info
last_info = self._build_iter_message(
iteration, energy, step, forces, diis_step
@@ -558,54 +528,28 @@ def run(self) -> Atoms:
self._last_iter_info = last_info
self._log_iter(last_info)
- # Write trajectory
- if (self.params.verbose == 1 and self.params.write_traj
- and iteration % self.params.traj_every == 0):
- write_xyz(traj_file, [atoms.copy()], energies=[energy])
-
- # Convergence check
- if self._check_convergence():
- write_xyz(final_traj_file, traj_atoms_list,
- energies=traj_energies_list)
- opt_file = base + "_opt.xyz"
- write_xyz(opt_file, [atoms], energies=[energy])
-
- if self.params.verbose == 1:
- log_info([
- f"\nSDCG converged at iteration {iteration} "
- f"(phase: {self._phase.upper()}). "
- f"Final frame written to {opt_file}\n"
- f"Complete trajectory written to {final_traj_file}\n"
- ], self.output)
- else:
- log_info(self._last_iter_info, self.output)
- log_info([
- f"\nSDCG converged at iteration {iteration}.\n"
- f"Final frame written to {opt_file}\n"
- f"Complete trajectory written to {final_traj_file}\n"
- ], self.output)
+ converged = is_converged(atoms)
+ write_xyz(
+ opt_traj_file,
+ [atoms.copy()],
+ energies=[energy],
+ mode="a",
+ start_index=iteration,
+ )
+ if converged:
+ self._finalize_run(
+ energy,
+ f"SDCG converged at iteration {iteration} "
+ f"(phase: {self._phase.upper()}).",
+ opt_traj_file,
+ )
return atoms
- # Not converged
- write_xyz(final_traj_file, traj_atoms_list, energies=traj_energies_list)
- opt_file = base + "_opt.xyz"
- write_xyz(opt_file, [atoms], energies=[energy])
-
- if self.params.verbose == 1:
- log_info(self._last_iter_info, self.output)
- log_info([
- f"\nSDCG did NOT converge after {self.params.max_iter} iterations "
- f"(final phase: {self._phase.upper()}). "
- f"Final frame written to {opt_file}\n"
- f"Complete trajectory written to {final_traj_file}\n"
- ], self.output)
- else:
- log_info(self._last_iter_info, self.output)
- log_info([
- f"\nSDCG did NOT converge after {self.params.max_iter} iterations.\n"
- f"Final frame written to {opt_file}\n"
- f"Complete trajectory written to {final_traj_file}\n"
- ], self.output)
-
+ self._finalize_run(
+ energy,
+ f"SDCG did NOT converge after {self.params.max_iter} iterations "
+ f"(final phase: {self._phase.upper()}).",
+ opt_traj_file,
+ )
return atoms
diff --git a/maple/function/dispatcher/optimization/algorithm/_common.py b/maple/function/dispatcher/optimization/algorithm/_common.py
new file mode 100644
index 0000000..dcb697d
--- /dev/null
+++ b/maple/function/dispatcher/optimization/algorithm/_common.py
@@ -0,0 +1,77 @@
+# -*- coding: utf-8 -*-
+"""Shared utilities for OPT algorithms."""
+import os
+from typing import List, Optional
+
+import numpy as np
+from ase import Atoms
+
+
+def write_xyz(filename: str, atoms_list: List[Atoms],
+ energies: Optional[List[float]] = None,
+ mode: str = "w",
+ start_index: int = 0) -> None:
+ """Write one or more structures in XYZ format."""
+ blocks = []
+ for i, at in enumerate(atoms_list):
+ pos = at.get_positions()
+ symbols = at.get_chemical_symbols()
+ image_index = start_index + i
+
+ lines = [f"{len(symbols)}\n"]
+ if energies is not None:
+ lines.append(f"Image {image_index} Energy = {energies[i]:.10f}\n")
+ else:
+ lines.append(f"Image {image_index}\n")
+ lines.extend(
+ f"{s:2s} {x: .10f} {y: .10f} {z: .10f}\n"
+ for s, (x, y, z) in zip(symbols, pos)
+ )
+ blocks.append("".join(lines))
+
+ with open(filename, mode) as f:
+ f.writelines(blocks)
+ f.flush()
+ os.fsync(f.fileno())
+
+
+def to_numpy_f64(x):
+ """Convert input to float64 numpy array or float."""
+ if isinstance(x, np.ndarray):
+ return x.astype(np.float64, copy=False)
+ try:
+ import torch
+ if isinstance(x, torch.Tensor):
+ arr = x.detach().cpu().numpy()
+ return arr.astype(np.float64, copy=False)
+ except Exception:
+ pass
+ if np.isscalar(x):
+ return float(x)
+ return np.asarray(x, dtype=np.float64)
+
+
+def vec1d(x, n_expected: Optional[int] = None) -> np.ndarray:
+ """Convert to float64 1D vector and optionally check length."""
+ v = to_numpy_f64(x).reshape(-1)
+ if n_expected is not None and v.size != n_expected:
+ raise ValueError(f"Expected size {n_expected}, got {v.size}")
+ return v
+
+
+def compute_metrics(atoms, step_cart, forces) -> None:
+ """Set max_dp, rms_dp, max_f, rms_f on atoms from step and force arrays."""
+ atoms.max_dp = np.abs(step_cart).max()
+ atoms.rms_dp = np.sqrt((step_cart ** 2).sum() / step_cart.size)
+ atoms.max_f = np.abs(forces).max()
+ atoms.rms_f = np.sqrt((forces ** 2).sum() / forces.size)
+
+
+def is_converged(atoms) -> bool:
+ """Test geometry-optimization convergence against atoms.*_th thresholds."""
+ return (
+ atoms.max_f <= atoms.f_max_th
+ and atoms.rms_f <= atoms.f_rms_th
+ and atoms.max_dp <= atoms.dp_max_th
+ and atoms.rms_dp <= atoms.dp_rms_th
+ )
diff --git a/maple/function/dispatcher/optimization/algorithm/logger.py b/maple/function/dispatcher/optimization/algorithm/logger.py
deleted file mode 100644
index f88376d..0000000
--- a/maple/function/dispatcher/optimization/algorithm/logger.py
+++ /dev/null
@@ -1,22 +0,0 @@
-def log_error(error_message: str, output:str) -> None:
- """
- Logs error messages to the output file.
-
- Args:
- error_message: The error message to log.
- output: The output file.
- """
- with open(output, 'a') as file:
- file.write(f"ERROR: {error_message}\n")
-
-def log_info(info_message: list, output:str) -> None:
- """
- Logs info messages to the output file.
-
- Args:
- info_message: The info message to log.
- output: The output file.
- """
- with open(output, 'a') as file:
- for info in info_message:
- file.write(f"{info}")
\ No newline at end of file
diff --git a/maple/function/dispatcher/optimization/optimization.py b/maple/function/dispatcher/optimization/optimization.py
index 94f4584..d567ece 100644
--- a/maple/function/dispatcher/optimization/optimization.py
+++ b/maple/function/dispatcher/optimization/optimization.py
@@ -5,28 +5,33 @@
from maple.function.timer import timer
-class Optmization(JobABC):
- def __init__(self, params: dict, output:str, atoms:Atoms, method:str='LBFGS'):
+
+class Optimization(JobABC):
+ def __init__(self, params: dict, output: str, atoms: Atoms):
super().__init__(output)
self.atoms = atoms
- if method is None:
- self.method = 'LBFGS'
- else:
- self.method = method
- self.output = output
self.commandcontrol = params
-
+
def run(self):
with timer("Optimization"):
- if self.commandcontrol.get('method', 'lbfgs').lower() == 'lbfgs':
+ method = str(self.commandcontrol.get('method') or 'lbfgs').lower()
+ if method == 'lbfgs':
from .algorithm import LBFGS
- opt = LBFGS(self.atoms, output=self.output, paras=self.commandcontrol)
- opt.run()
- elif self.commandcontrol.get('method').lower() == 'rfo':
+ return LBFGS(self.atoms, output=self.output,
+ paras=self.commandcontrol).run()
+ elif method == 'rfo':
from .algorithm import RFO
- opt = RFO(self.atoms, output=self.output, paras=self.commandcontrol)
- opt.run()
- elif self.commandcontrol.get('method', '').lower() in ('sd', 'sdcg', 'cg'):
+ return RFO(self.atoms, output=self.output,
+ paras=self.commandcontrol).run()
+ elif method in ('sd', 'sdcg', 'cg'):
from .algorithm import SDCG
- opt = SDCG(self.atoms, output=self.output, paras=self.commandcontrol)
- return opt.run()
+ return SDCG(self.atoms, output=self.output,
+ paras=self.commandcontrol).run()
+ else:
+ raise NotImplementedError(
+ f"Unknown opt method: {method!r}. "
+ f"Supported: lbfgs, rfo, sd, sdcg, cg.")
+
+
+# Backward compatibility for the historical misspelling.
+Optmization = Optimization
diff --git a/maple/function/dispatcher/scan/scan.py b/maple/function/dispatcher/scan/scan.py
index 89ef3f6..639a051 100644
--- a/maple/function/dispatcher/scan/scan.py
+++ b/maple/function/dispatcher/scan/scan.py
@@ -19,10 +19,10 @@ def __init__(self, output: str, atoms: Atoms, method: str = "lbfgs",
constraints: Optional[list] = None, params: Optional[dict] = None):
super().__init__(output)
self.atoms = atoms
- self.initial_calc = atoms.calc
- self.method = method.upper() if method is not None else "LBFGS"
self.output = output
self.params = params if params is not None else {}
+ self.initial_calc = atoms.calc
+ self.method = str(method or self.params.get("method") or "lbfgs").lower()
self.mode = str(self.params.get("mode", "relaxed")).lower()
if self.mode not in ("relaxed", "rigid"):
raise ValueError(f"mode must be 'relaxed' or 'rigid', got: {self.mode}")
@@ -184,14 +184,13 @@ def _run_optimizer(self, atoms: Atoms) -> Atoms:
"""Run geometry optimization."""
if self.mode == "rigid":
return atoms
- self.params["verbose"] = 0 # suppress optimizer output
-
- if self.method == "LBFGS":
- from maple.function.dispatcher.optimization.algorithm import LBFGS
- run = LBFGS(atoms, output=self.output, paras=self.params)
- return run.run()
- else:
- raise ValueError(f"Only LBFGS is supported for scan, got: {self.method}")
+ from maple.function.dispatcher.optimization import Optimization
+
+ params = dict(self.params)
+ params["method"] = self.method
+ params["verbose"] = 0 # suppress optimizer output inside each scan point
+ params["log_final_paths"] = False # scan removes per-point optimizer temp files
+ return Optimization(params=params, output=self.output, atoms=atoms).run()
def _record_result(self, atoms: Atoms, coord: List[float],
coords_list: list, energies: list):
@@ -384,7 +383,7 @@ def run_scan(self):
self.log_info(["=" * 70])
self.log_info([f"\nScan completed! Total points: {len(energies)}"])
self.log_info([f"Results saved to: {xyz_filename}\n"])
- self.log_info([f"Energy range: {min(energies):.6f} to {max(energies):.6f} eV\n"])
+ self.log_info([f"Energy range: {min(energies):.6f} to {max(energies):.6f} Hartree\n"])
finally:
if self.xyz_file is not None:
@@ -401,7 +400,7 @@ def run(self):
def _cleanup_opt_files(output_path):
from pathlib import Path
base, _ = os.path.splitext(str(output_path))
- for f in (base + "_opt.xyz", base + "_traj.xyz"):
+ for f in (base + "_opt.xyz", base + "_opt_traj.xyz"):
Path(f).unlink(missing_ok=True)
def _build_connectivity(self, atoms: Atoms):
diff --git a/maple/function/engine.py b/maple/function/engine.py
index 790eeb3..45597a2 100755
--- a/maple/function/engine.py
+++ b/maple/function/engine.py
@@ -1,3 +1,4 @@
+import os
from typing import Union, List
from ase import Atoms
@@ -29,6 +30,32 @@ def __init__(self):
self.d4 = False
# DFT-D4 dispersion correction
+ @staticmethod
+ def _default_output_path(input_file_name: str, output_file_name: str = None) -> str:
+ if output_file_name is not None:
+ return os.path.abspath(output_file_name)
+ return os.path.abspath(os.path.splitext(input_file_name)[0] + ".out")
+
+ @staticmethod
+ def _append_error_if_missing(output_path: str, exc: Exception) -> None:
+ if not output_path:
+ return
+
+ typed_message = f"ERROR: {exc.__class__.__name__}: {exc}\n"
+ plain_message = f"ERROR: {exc}\n"
+ try:
+ existing = ""
+ if os.path.exists(output_path):
+ with open(output_path, "r", encoding="utf-8", errors="replace") as handle:
+ existing = handle.read()
+ if typed_message in existing or plain_message in existing:
+ return
+ with open(output_path, "a", encoding="utf-8") as handle:
+ handle.write(typed_message)
+ except Exception:
+ # Error logging must never mask the original calculation failure.
+ return
+
def __call__(self, input_file_name:str,output_file_name:str=None):
"""
This is the engine of the program.
@@ -39,26 +66,39 @@ def __call__(self, input_file_name:str,output_file_name:str=None):
timer.start_total()
+ fallback_output = None
+ if isinstance(input_file_name, str):
+ fallback_output = self._default_output_path(input_file_name, output_file_name)
- self._input_reader(input_file_name, output_file_name)
+ try:
+ self._input_reader(input_file_name, output_file_name)
- self._mlp_initiator(self.model, self.device)
+ self._mlp_initiator(self.model, self.device)
- if isinstance(self.atoms, Atoms):
- self.atoms.calc = self.calulator
- elif isinstance(self.atoms, Molecules):
- # For Molecules object, set calculator for all atoms in multiatoms
- for atom in self.atoms.multiatoms:
- atom.calc = self.calulator
- elif isinstance(self.atoms, list):
- # Legacy support for list of Atoms (though now should be Molecules)
- for atom in self.atoms:
- atom.calc = self.calulator
-
- # Self.atoms printing
- self._jobtype_dispatcher(self.commandcontrol, self.jobtype, self.atoms, self.output, extra=self.extra)
-
- timer.print_summary(self.output)
+ if isinstance(self.atoms, Atoms):
+ self.atoms.calc = self.calulator
+ elif isinstance(self.atoms, Molecules):
+ # For Molecules object, set calculator for all atoms in multiatoms
+ for atom in self.atoms.multiatoms:
+ atom.calc = self.calulator
+ elif isinstance(self.atoms, list):
+ # Legacy support for list of Atoms (though now should be Molecules)
+ for atom in self.atoms:
+ atom.calc = self.calulator
+
+ # Self.atoms printing
+ self._jobtype_dispatcher(
+ self.commandcontrol,
+ self.jobtype,
+ self.atoms,
+ self.output,
+ extra=self.extra,
+ )
+
+ timer.print_summary(self.output)
+ except Exception as exc:
+ self._append_error_if_missing(self.output or fallback_output, exc)
+ raise
def _input_reader(self, input_file_name:str, output_file_name:str=None) -> Atoms:
"""
@@ -142,6 +182,3 @@ def _jobtype_dispatcher(self, commandcontrol, jobtype:int, atoms:Union[Atoms, Mo
dispatcher(commandcontrol, jobtype, atoms, output, extra)
-
-
-
diff --git a/maple/function/read/command_control.py b/maple/function/read/command_control.py
index cf3a226..ed00056 100644
--- a/maple/function/read/command_control.py
+++ b/maple/function/read/command_control.py
@@ -1,4 +1,5 @@
import re
+from difflib import get_close_matches
from typing import Any, Dict, List, Optional
@@ -31,6 +32,8 @@ class CommandControl:
SUPPORTED_UMA_TASKS = {"omol", "omat", "oc20", "odac", "omc", "oc22", "oc25"}
SUPPORTED_UMA_SIZES = {"uma-s-1p1", "uma-s-1p2", "uma-m-1p1"}
+ SUPPORTED_UMA_INFERENCE = {"default", "turbo"}
+ UMA_DEFAULT_SIZE = "uma-s-1p1" # keep in sync with _uma_calculator.UMA_DEFAULT_SIZE
SUPPORTED_HESSIAN_MODES = {"analytic", "numerical"}
DEFAULTS = {
@@ -84,13 +87,76 @@ class CommandControl:
IMPLEMENTATION_MAP = {
"opt": {"lbfgs", "rfo", "sd", "cg", "sdcg", ""},
- "scan": {"lbfgs", "cg"},
+ "scan": {"lbfgs", "rfo", "sd", "cg", "sdcg"},
"ts": {"prfo", "string", "neb", "dimer", "autoneb"},
"freq": {"mw", "nonmw", "both"},
"sp": set(),
"irc": {"gs", "hpc", "eulerpc", "lqa"},
"md": {"nve", "nvt", "npt"},
}
+ GLOBAL_PARAMS = {
+ "model",
+ "model_options",
+ "device",
+ "gpuid",
+ "d4",
+ "pbc",
+ "solv",
+ "level",
+ }
+ LBFGS_PARAMS = {
+ "memory",
+ "curvature",
+ "max_step",
+ "max_iter",
+ "verbose",
+ "log_final_paths",
+ }
+ RFO_PARAMS = {
+ "max_iter",
+ "trust_radius_init",
+ "trust_radius_min",
+ "trust_radius_max",
+ "eta_shrink",
+ "eta_expand",
+ "evals_eps",
+ "mu_margin",
+ "max_bisect_it",
+ "verbose",
+ "log_final_paths",
+ }
+ SDCG_PARAMS = {
+ "max_step",
+ "max_iter",
+ "verbose",
+ "sd_enabled",
+ "cg_enabled",
+ "sd_max_iter",
+ "cg_switch_fmax",
+ "cg_restart_threshold",
+ "cg_beta_method",
+ "diis_enabled",
+ "diis_store_every",
+ "diis_min_snapshots",
+ "diis_memory",
+ "log_final_paths",
+ }
+ OPT_METHOD_PARAMS = {
+ "lbfgs": LBFGS_PARAMS,
+ "rfo": RFO_PARAMS,
+ "sd": SDCG_PARAMS,
+ "cg": SDCG_PARAMS,
+ "sdcg": SDCG_PARAMS,
+ }
+ SCAN_PARAMS = {"method", "mode"}
+ SOLV_PARAMS = {"method", "implicit", "explicit", "radius", "clash_cutoff", "fix_dis"}
+ MODEL_OPTION_PARAMS = {
+ "uma": {"task", "size", "hessian", "inference"},
+ "macepols": {"model_path", "hessian"},
+ "macepolm": {"model_path", "hessian"},
+ "macepoll": {"model_path", "hessian"},
+ }
+ VALIDATED_TASK_PARAMS = {"opt", "scan", "md"}
def __init__(self, params: Dict[str, Any], task: str, output_path: Optional[str] = None):
self.params = params
@@ -188,6 +254,7 @@ def from_settings(
log_lines.append("No task specified. Defaulting to 'sp'.\n")
cls._normalize_params(params)
+ cls._normalize_method_flags(params, task, output_path)
cls._validate(params, task, output_path)
cls._log_info(output_path, log_lines)
@@ -288,13 +355,109 @@ def _normalize_params(cls, params: Dict[str, Any]) -> None:
model_options = params.get("model_options")
if isinstance(model_options, dict):
- for key in ("task", "size", "hessian"):
+ for key in ("task", "size", "hessian", "inference"):
if key in model_options and isinstance(model_options[key], str):
model_options[key] = model_options[key].lower()
if "ensemble" in params and isinstance(params["ensemble"], str):
params["ensemble"] = params["ensemble"].lower()
+ @classmethod
+ def _normalize_method_flags(
+ cls, params: Dict[str, Any], task: str, output_path: Optional[str]
+ ) -> None:
+ allowed = {
+ method for method in cls.IMPLEMENTATION_MAP.get(task, set()) if method
+ }
+ flags = sorted(method for method in allowed if params.get(method) is True)
+ if not flags:
+ return
+ if len(flags) > 1:
+ msg = f"Multiple method flags for task '{task}': {flags}"
+ cls._log_error(output_path, msg)
+ raise ValueError(msg)
+ method = flags[0]
+ current = params.get("method")
+ if current is not None and current != method:
+ msg = (
+ f"Conflicting method settings for task '{task}': "
+ f"'{current}' and '{method}'"
+ )
+ cls._log_error(output_path, msg)
+ raise ValueError(msg)
+ params["method"] = method
+ del params[method]
+
+ @classmethod
+ def _raise_unknown_param(
+ cls,
+ output_path: Optional[str],
+ context: str,
+ key: str,
+ allowed: set[str],
+ ) -> None:
+ msg = f"Unknown {context} parameter: '{key}'."
+ match = get_close_matches(key, sorted(allowed), n=1, cutoff=0.72)
+ if match:
+ msg += f" Did you mean '{match[0]}'?"
+ cls._log_error(output_path, msg)
+ raise ValueError(msg)
+
+ @classmethod
+ def _allowed_task_params(cls, task: str, params: Dict[str, Any]) -> Optional[set[str]]:
+ if task not in cls.VALIDATED_TASK_PARAMS:
+ return None
+
+ allowed = set(cls.GLOBAL_PARAMS)
+ if task == "md":
+ allowed.update(cls.DEFAULTS["md"])
+ return allowed
+
+ method = str(params.get("method") or "lbfgs").lower()
+ method_params = cls.OPT_METHOD_PARAMS.get(method)
+ if method_params is None:
+ method_params = set().union(*cls.OPT_METHOD_PARAMS.values())
+
+ allowed.add("method")
+ allowed.update(method_params)
+ if task == "scan":
+ allowed.update(cls.SCAN_PARAMS)
+ return allowed
+
+ @classmethod
+ def _validate_unknown_params(
+ cls, params: Dict[str, Any], task: str, output_path: Optional[str]
+ ) -> None:
+ allowed = cls._allowed_task_params(task, params)
+ if allowed is not None:
+ context = task.upper()
+ for key in params:
+ if key not in allowed:
+ cls._raise_unknown_param(output_path, context, key, allowed)
+
+ model = params.get("model")
+ model_options = params.get("model_options")
+ if isinstance(model_options, dict):
+ allowed_model_options = cls.MODEL_OPTION_PARAMS.get(model, {"hessian"})
+ context = f"{model or 'model'} option"
+ for key in model_options:
+ if key not in allowed_model_options:
+ cls._raise_unknown_param(
+ output_path, context, key, allowed_model_options
+ )
+
+ if "solv" in params:
+ solv_params = params["solv"]
+ if not isinstance(solv_params, dict):
+ msg = "Solvation settings must use '#solv(key=value,...)' syntax."
+ cls._log_error(output_path, msg)
+ raise ValueError(msg)
+ for key in solv_params:
+ if key not in cls.SOLV_PARAMS:
+ cls._raise_unknown_param(
+ output_path, "solvation", key, cls.SOLV_PARAMS
+ )
+
@classmethod
def _validate(cls, params: Dict[str, Any], task: str, output_path: Optional[str]) -> None:
model = params.get("model")
@@ -302,6 +465,8 @@ def _validate(cls, params: Dict[str, Any], task: str, output_path: Optional[str]
cls._log_error(output_path, f"Unsupported model: {model}")
raise ValueError(f"Unsupported model: '{model}'.")
+ cls._validate_unknown_params(params, task, output_path)
+
if "gpuid" in params and params["gpuid"] is not None and not isinstance(params["gpuid"], int):
cls._log_error(output_path, "GPU ID must be an integer.")
raise ValueError("GPU ID must be an integer.")
@@ -356,6 +521,20 @@ def _validate(cls, params: Dict[str, Any], task: str, output_path: Optional[str]
cls._log_error(output_path, msg)
raise ValueError(msg)
+ inference_opt = model_options.get("inference")
+ if inference_opt is not None and inference_opt not in cls.SUPPORTED_UMA_INFERENCE:
+ msg = (
+ f"Unsupported UMA inference mode: '{inference_opt}'. "
+ f"Supported: {sorted(cls.SUPPORTED_UMA_INFERENCE)}"
+ )
+ cls._log_error(output_path, msg)
+ raise ValueError(msg)
+
+ if size_opt is None:
+ # Make the actual checkpoint visible in summary() / .out.
+ model_options.setdefault("size", cls.UMA_DEFAULT_SIZE)
+ params["model_options"] = model_options
+
if "pbc" in params and task_opt == "omol":
cls._log_error(output_path, "PBC is incompatible with UMA task='omol'.")
raise ValueError("PBC is incompatible with UMA task='omol'.")
@@ -393,7 +572,13 @@ def as_dict(self) -> Dict[str, Any]:
def summary(self) -> str:
lines = ["Parsed configuration:\n", "-" * 40 + "\n"]
lines.append(f"Task: {self.task}\n")
+ model_options = self.params.get("model_options") or {}
for key, value in self.params.items():
+ if key == "model_options":
+ continue # folded into the model line below
+ if key == "model" and isinstance(value, str) and model_options:
+ opt_str = ",".join(f"{k}={v}" for k, v in model_options.items())
+ value = f"{value}({opt_str})"
lines.append(f"{key:<15}: {value}\n")
return "".join(lines)
diff --git a/maple/function/read/input_reader.py b/maple/function/read/input_reader.py
index 42a37ea..005e266 100644
--- a/maple/function/read/input_reader.py
+++ b/maple/function/read/input_reader.py
@@ -119,6 +119,23 @@ def is_xyz_ref(s: str) -> bool:
upper = s.upper()
return upper.startswith('XYZ ') or upper.startswith('XYZTRAJ ')
+ def is_scan_postproc_line(s: str) -> bool:
+ tokens = s.split()
+ if not tokens or tokens[0].upper() != 'S' or len(tokens) not in (5, 6, 7):
+ return False
+ try:
+ for idx, token in enumerate(tokens[1:], 1):
+ if idx == len(tokens) - 2:
+ float(token)
+ else:
+ int(token)
+ except ValueError:
+ return False
+ return True
+
+ def is_valid_inline_atom_line(s: str) -> bool:
+ return atom_line_re.match(s) is not None and len(s.split()) in (4, 7)
+
def is_coord_like(s: str) -> bool:
if s == '' or s == '&':
return True
@@ -148,17 +165,32 @@ def is_coord_like(s: str) -> bool:
while i < n and raw_lines[i].strip() == '':
i += 1
+ is_scan_input = any(line.lstrip().lower().startswith("#scan") for line in settings)
+
# === 2) MOLECULES ===
molecules = []
+ seen_molecule_line = False
+ after_molecule_blank = False
while i < n:
line = raw_lines[i].rstrip('\n')
s = line.strip()
if s == '':
molecules.append(line)
+ if seen_molecule_line:
+ after_molecule_blank = True
i += 1
continue
+ if (
+ is_scan_input
+ and seen_molecule_line
+ and is_scan_postproc_line(s)
+ and (after_molecule_blank or not is_valid_inline_atom_line(s))
+ ):
+ break
if is_coord_like(s):
molecules.append(s)
+ seen_molecule_line = True
+ after_molecule_blank = False
i += 1
continue
# First non-coordinate-like line marks end of molecule block
@@ -270,8 +302,18 @@ def expand_post_processing(self, post_processing: List[str]) -> List[str]:
def log_error(self, error_message: str) -> None:
"""Logs error messages to the output file."""
- with open(self.output, 'a') as file:
- file.write(f"ERROR: {error_message}\n")
+ if not self.output:
+ return
+ line = f"ERROR: {error_message}\n"
+ try:
+ if os.path.exists(self.output):
+ with open(self.output, 'r', encoding='utf-8', errors='replace') as file:
+ if line in file.read():
+ return
+ with open(self.output, 'a', encoding='utf-8') as file:
+ file.write(line)
+ except Exception:
+ return
def log_info(self, info_message: list) -> None:
"""Logs info messages to the output file."""
diff --git a/out2xyz.py b/out2xyz.py
deleted file mode 100644
index 617afa0..0000000
--- a/out2xyz.py
+++ /dev/null
@@ -1,41 +0,0 @@
-import re
-
-def process_coordinates(file_path, output_path):
- with open(file_path, 'r') as file:
- lines = file.readlines()
-
- atom_count = 0
- frame_num = 1
- coordinates = []
- recording = False
- frame_data = "" # 初始化帧数据
-
- for line in lines:
- # 检查是否遇到“Coordinates”标识符
- if "Coordinates" in line:
- if recording: # 如果正在记录，则保存上一帧
- coordinates.append(f"{atom_count}\nFrame {frame_num}: {frame_num}\n" + frame_data)
- frame_num += 1
- recording = True
- frame_data = "" # 初始化新的帧数据
- elif recording:
- match = re.match(r'\s*\d+\s+(\w+)\s+([-\d.]+)\s+([-\d.]+)\s+([-\d.]+)', line)
- if match:
- if frame_num == 1:
- atom_count += 1 # 只在第一帧计算原子数
- element = match.group(1)
- x = match.group(2)
- y = match.group(3)
- z = match.group(4)
- frame_data += f"{element} {x} {y} {z}\n"
-
- # 保存最后一帧
- if recording and frame_data:
- coordinates.append(f"{atom_count}\nFrame {frame_num}: {frame_num}\n" + frame_data)
-
- # 将结果写入输出文件
- with open(output_path, 'w') as out_file:
- out_file.writelines(coordinates)
-
-# 使用示例
-process_coordinates('constrain_input.out', 'cons.xyz')