From bdb3998671573b18dc1396c1518a3a020f3ec542 Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Tue, 21 Apr 2026 09:35:16 +0800
Subject: [PATCH 01/19] fix(uma): keep default fallback while dehardcoding
Use UMA_DEFAULT_SIZE for omitted UMA size handling, set that default to uma-s-1p1, and route the UMA model alias plus constructor fallback through the same constant so SetClaculator and direct UMACalculator construction agree.
Constraint: Omitted UMA size must keep resolving to the historical uma-s-1p1 local checkpoint.
Rejected: Adding UMA_DEFAULT_LOCAL_SIZE | a separate constant is unnecessary when the intended default is uma-s-1p1.
Rejected: Only changing SetClaculator | direct UMACalculator still resolved model='uma' to uma-s-1p2.
Confidence: high
Scope-risk: narrow
Directive: Keep UMA_DEFAULT_SIZE, UMA_MODELS_MAP['uma'], and the constructor fallback aligned unless a default model change is intentional.
Tested: python -m compileall -q maple/function/calculator/set_calculator.py maple/function/calculator/uma/_uma_calculator.py
Tested: targeted Python mock checks for SetClaculator omitted/explicit UMA size and direct UMACalculator omitted size.
Tested: local CUDA smoke using maple/function/calculator/model/uma-s-1p1.pt on H2 returned energy and forces without network.
Not-tested: CPU energy smoke with UMA turbo; fairchem/Triton expects GPU kernels and failed on CPU tensors.
---
maple/function/calculator/set_calculator.py | 5 ++---
maple/function/calculator/uma/_uma_calculator.py | 6 +++---
2 files changed, 5 insertions(+), 6 deletions(-)
diff --git a/maple/function/calculator/set_calculator.py b/maple/function/calculator/set_calculator.py
index 4a912a7..b2cafd3 100644
--- a/maple/function/calculator/set_calculator.py
+++ b/maple/function/calculator/set_calculator.py
@@ -231,9 +231,8 @@ def _build_calculator(self) -> ase.calculators.calculator.Calculator:
uma_task = self.model_options.get("task")
uma_size = self.model_options.get("size")
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
diff --git a/maple/function/calculator/uma/_uma_calculator.py b/maple/function/calculator/uma/_uma_calculator.py
index a1470d6..82aa3a8 100644
--- a/maple/function/calculator/uma/_uma_calculator.py
+++ b/maple/function/calculator/uma/_uma_calculator.py
@@ -22,8 +22,9 @@
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",
@@ -35,7 +36,6 @@
# 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"
class UMACalculator(FAIRChemCalculator):
@@ -159,7 +159,7 @@ def __init__(
):
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()
From a9ef4bc86b25e92e3b0befe396e5942bb67525e4 Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Tue, 5 May 2026 15:23:04 +0800
Subject: [PATCH 02/19] Keep UMA usable on CPU without slowing CUDA
Select FAIR Chemistry's default inference backend for CPU while preserving turbo for CUDA, so local UMA checkpoints can run on both devices without changing model selection.
Normalize CUDA-like device requests to FAIR Chemistry's supported cuda device token; fall back to CPU/default when CUDA is unavailable.
Constraint: Turbo currently routes UMA through GPU/Triton execution paths that fail on CPU tensors, and FAIR Chemistry's MLIP unit accepts only cpu or cuda device tokens.
Rejected: Disable turbo globally | CUDA smoke works and turbo is the intended fast path for repeated MAPLE workloads.
Rejected: Add direct gpu0/gpu1 handling in UMACalculator | historical UMA behavior did not support direct gpu* aliases or preserve specific GPU indices; leave per-card support for a dedicated change.
Confidence: high
Scope-risk: narrow
Directive: Keep CPU on default inference unless FAIR Chemistry provides a CPU-safe turbo backend.
Tested: python -m compileall -q maple/function/calculator/uma/_uma_calculator.py maple/function/calculator/set_calculator.py
Tested: targeted Python check that CUDA-like inputs select turbo when CUDA is available and CPU/default otherwise, while direct gpu* remains CPU like historical UMA behavior.
Tested: targeted Python check that _build_predictor normalizes direct gpu0/cuda0/cpu inputs before calling FAIR Chemistry.
Tested: real CPU H2 energy/forces smoke using local maple/function/calculator/model/uma-s-1p1.pt without network.
Tested: real CUDA H2 energy/forces smoke using local maple/function/calculator/model/uma-s-1p1.pt without network.
Not-tested: Full workflow/regression suite; no project test suite was available for UMA.
---
.../calculator/uma/_uma_calculator.py | 27 ++++++++++++++-----
1 file changed, 21 insertions(+), 6 deletions(-)
diff --git a/maple/function/calculator/uma/_uma_calculator.py b/maple/function/calculator/uma/_uma_calculator.py
index 82aa3a8..35bd267 100644
--- a/maple/function/calculator/uma/_uma_calculator.py
+++ b/maple/function/calculator/uma/_uma_calculator.py
@@ -36,6 +36,7 @@
# 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_CPU_INFERENCE_SETTINGS = "default"
class UMACalculator(FAIRChemCalculator):
@@ -49,6 +50,16 @@ 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,
@@ -56,11 +67,16 @@ def _build_predictor(
device: str,
checkpoint_path: 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.
+ inference_settings = UMA_CPU_INFERENCE_SETTINGS if device == "cpu" else 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 +84,7 @@ 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 +93,7 @@ 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 +124,7 @@ 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,
@@ -166,8 +182,7 @@ def __init__(
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"
+ device = self._normalize_device(device)
if not importlib.util.find_spec("fairchem"):
raise ImportError("fairchem-core is not installed. Please install it first.")
From 8b2422f209742271bb75434f0a87dea406bcce0c Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Tue, 5 May 2026 15:40:32 +0800
Subject: [PATCH 03/19] Ignore local automation artifacts
Keep repository status clean by ignoring local OMX/OMC session artifacts and generated docs workspace files that should not be versioned.
Constraint: Local agent/session files are machine-specific and were appearing as untracked workspace noise.
Rejected: Commit generated docs and session state | they are local artifacts, not source changes.
Confidence: high
Scope-risk: narrow
Directive: Do not remove these ignores unless docs/ or .omc/ becomes an intentional tracked source tree.
Tested: git check-ignore -v .omc docs docs/.omc/state/subagent-tracking.json
Not-tested: N/A; ignore-only change.
---
.gitignore | 4 ++++
1 file changed, 4 insertions(+)
diff --git a/.gitignore b/.gitignore
index 4e86a44..a0d92f5 100644
--- a/.gitignore
+++ b/.gitignore
@@ -172,3 +172,7 @@ cython_debug/
example/md/**/*.out
example/md/**/*.dat
example/md/**/*.xyz
+
+# Local automation/session artifacts
+/.omc/
+/docs/
From a2e4033b54d0188276f5611afb79942e20174151 Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Fri, 8 May 2026 21:33:20 -0700
Subject: [PATCH 04/19] Keep local assistant artifacts out of repo status
Constraint: AGENTS.md and CLAUDE.md are local workspace guidance files in this checkout.
Rejected: Commit generated local guide files | they are environment-specific and should not affect OPT review.
Confidence: high
Scope-risk: narrow
Directive: Keep root-local assistant artifacts ignored unless the project decides to version them deliberately.
Tested: git status no longer reports AGENTS.md or CLAUDE.md as untracked on debug/OPT.
Not-tested: none.
---
.gitignore | 2 ++
1 file changed, 2 insertions(+)
diff --git a/.gitignore b/.gitignore
index a0d92f5..0e47725 100644
--- a/.gitignore
+++ b/.gitignore
@@ -167,6 +167,8 @@ cython_debug/
/.claude/
/claude/
.worktrees/
+/AGENTS.md
+/CLAUDE.md
# MD example outputs (large run data)
example/md/**/*.out
From 52e0c1d77a0d539e0a86e1e467f8b67115038a5f Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Fri, 8 May 2026 21:33:30 -0700
Subject: [PATCH 05/19] Make OPT dispatch return optimizer results
deterministically
Constraint: Preserve the historical Optmization spelling as a compatibility alias while exposing Optimization as the canonical class.
Rejected: Leave unknown methods as silent no-ops | silent fallthrough hides invalid user input and makes failures hard to diagnose.
Confidence: high
Scope-risk: narrow
Directive: Route new OPT methods through one resolved method string and return the selected optimizer's run result.
Tested: python -m compileall -q maple; python -m pytest -q; python example/test.py -k opt --no-color.
Not-tested: isolated unknown-method CLI fixture beyond static review of NotImplementedError path.
---
maple/function/dispatcher/dispatcher.py | 4 +-
.../dispatcher/optimization/__init__.py | 2 +-
.../dispatcher/optimization/optimization.py | 39 +++++++++++--------
3 files changed, 25 insertions(+), 20 deletions(-)
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/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/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
From 1b74b76899c7eddc475bda46c0140cd854f5cb23 Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Fri, 8 May 2026 21:33:41 -0700
Subject: [PATCH 06/19] Unify OPT algorithm metrics logging and trajectories
Constraint: Keep BatchLBFGS and deprecated DIIS behavior out of this cleanup.
Rejected: Preserve both _traj.xyz and _opt_traj.xyz | duplicate trajectory sources made OPT output ambiguous.
Rejected: Add verbose per-frame trajectory metadata | compact Image/Energy comments are the intended output.
Confidence: high
Scope-risk: moderate
Directive: Keep OPT trajectory append-only in _opt_traj.xyz and do not reintroduce _traj.xyz without a format migration.
Tested: python -m compileall -q maple; python -m pytest -q; python example/test.py -k opt --no-color; static greps for logger/RMS/_traj/write_traj/metadata.
Not-tested: ruff check, because ruff is not installed in the active environment.
---
.../dispatcher/optimization/algorithm/DIIS.py | 1 -
.../optimization/algorithm/LBFGS.py | 111 +++++----------
.../dispatcher/optimization/algorithm/RFO.py | 117 ++++++----------
.../dispatcher/optimization/algorithm/SDCG.py | 126 ++++++------------
.../optimization/algorithm/_common.py | 77 +++++++++++
.../optimization/algorithm/logger.py | 22 ---
6 files changed, 190 insertions(+), 264 deletions(-)
create mode 100644 maple/function/dispatcher/optimization/algorithm/_common.py
delete mode 100644 maple/function/dispatcher/optimization/algorithm/logger.py
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..0644b4d 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
# ==============================================
@@ -36,8 +19,6 @@ 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
@@ -64,12 +45,10 @@ 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] = []
@@ -119,10 +98,7 @@ 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}"
@@ -153,31 +129,20 @@ 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 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)
step_flat = self._two_loop(grad)
@@ -197,10 +162,6 @@ def run(self):
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 +169,60 @@ 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])
+ converged = is_converged(atoms)
+ write_xyz(
+ opt_traj_file,
+ [atoms.copy()],
+ energies=[e],
+ mode="a",
+ start_index=iteration,
+ )
# ---------- 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)
+ if converged:
+ # Write final _opt.xyz (trajectory was appended during the run)
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(
+ self.log_info(self._last_iter_info)
+ self.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,
+ f"Optimization trajectory written to {opt_traj_file}\n"],
)
else:
# silent mode: only final frame info + summary
- log_info(self._last_iter_info, self.output)
- log_info(
+ self.log_info(self._last_iter_info)
+ self.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,
+ f"Optimization trajectory written to {opt_traj_file}\n"],
)
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)
+ # Write final _opt.xyz (trajectory was appended during the run)
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(
+ self.log_info(self._last_iter_info)
+ self.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,
+ f"Optimization trajectory written to {opt_traj_file}\n"],
)
else:
# silent mode: only final frame info + summary
- log_info(self._last_iter_info, self.output)
- log_info(
+ self.log_info(self._last_iter_info)
+ self.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,
+ f"Optimization trajectory written to {opt_traj_file}\n"],
)
- return atoms
\ No newline at end of file
+ return atoms
diff --git a/maple/function/dispatcher/optimization/algorithm/RFO.py b/maple/function/dispatcher/optimization/algorithm/RFO.py
index 2f32e1c..5695e4a 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
# ==============================================
@@ -71,9 +36,8 @@ class RFOParams:
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
# ==============================================
@@ -97,23 +61,21 @@ def __init__(self,
# ----------------------------------------------------------
# Public API
# ----------------------------------------------------------
- def run(self) -> int:
+ def run(self) -> Atoms:
"""
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.
+ 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)
- traj_file = base + "_opt_traj.xyz"
+ 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())
- 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:
@@ -159,11 +121,7 @@ def run(self) -> int:
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)
+ compute_metrics(atoms, s_cart, F_new)
step_norm_mw = float(np.linalg.norm(s_mw))
actual_change = float(E_new - E_old)
@@ -182,24 +140,26 @@ def run(self) -> int:
# trajectory
- if self.params.write_traj and (iteration + 1) % self.params.traj_every == 0:
- write_xyz(traj_file, [atoms.copy()], energies=[float(E_new)])
+ converged = is_converged(atoms)
+ write_xyz(
+ opt_traj_file,
+ [atoms.copy()],
+ energies=[float(E_new)],
+ mode="a",
+ start_index=iteration + 1,
+ )
# 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
- ):
+ if converged:
opt_file = base + "_opt.xyz"
e_final = float(E_new)
write_xyz(opt_file, [atoms], energies=[e_final])
- log_info([
+ self.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
+ f"\nFinal optimized structure written to: {opt_file}\n",
+ f"Optimization trajectory written to: {opt_traj_file}\n"
+ ])
+ return atoms
# advance
E = E_new
@@ -220,11 +180,12 @@ def run(self) -> int:
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([
+ self.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
+ f"\nLast optimized structure written to: {opt_file}\n",
+ f"Optimization trajectory written to: {opt_traj_file}\n"
+ ])
+ return atoms
# ----------------------------------------------------------
# Core math
@@ -349,6 +310,8 @@ 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):
+ if self.params.verbose != 1:
+ return
atoms = self.atoms
iter_str = f"Iteration: {iteration}"
@@ -383,7 +346,7 @@ def _log_iteration(self, iteration: int, energy: float, s_cart: np.ndarray,
f"Step norm (MW): {step_norm_mw: .6f} On boundary: {on_boundary}\n"
)
- log_info(info_message, self.output)
+ self.log_info(info_message)
def _log_rejection(self, iteration: int, rho: Optional[float]):
@@ -395,4 +358,4 @@ def _log_rejection(self, iteration: int, rho: Optional[float]):
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)
+ 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..8bbcd57 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
@@ -170,12 +152,10 @@ 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 +254,12 @@ 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 +316,11 @@ 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 +330,10 @@ 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 +349,7 @@ 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 +399,7 @@ 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)
-
- 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
- )
+ self.log_info(info_message)
# ----------------------------------------------------------
# Main optimization loop
@@ -446,35 +413,25 @@ 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
@@ -516,10 +473,10 @@ 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
@@ -547,10 +504,6 @@ 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 +511,55 @@ 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])
+ converged = is_converged(atoms)
+ write_xyz(
+ opt_traj_file,
+ [atoms.copy()],
+ energies=[energy],
+ mode="a",
+ start_index=iteration,
+ )
# Convergence check
- if self._check_convergence():
- write_xyz(final_traj_file, traj_atoms_list,
- energies=traj_energies_list)
+ if converged:
opt_file = base + "_opt.xyz"
write_xyz(opt_file, [atoms], energies=[energy])
if self.params.verbose == 1:
- log_info([
+ self.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)
+ f"Optimization trajectory written to {opt_traj_file}\n"
+ ])
else:
- log_info(self._last_iter_info, self.output)
- log_info([
+ self.log_info(self._last_iter_info)
+ self.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)
+ f"Optimization trajectory written to {opt_traj_file}\n"
+ ])
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([
+ self.log_info(self._last_iter_info)
+ self.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)
+ f"Optimization trajectory written to {opt_traj_file}\n"
+ ])
else:
- log_info(self._last_iter_info, self.output)
- log_info([
+ self.log_info(self._last_iter_info)
+ self.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)
+ f"Optimization trajectory written to {opt_traj_file}\n"
+ ])
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
From 9235e341b7f3a8a7098c44d201bbff57a51ed376 Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Fri, 8 May 2026 21:33:59 -0700
Subject: [PATCH 07/19] Document OPT outputs and keep pbc_cu example portable
Constraint: OPT now uses _opt_traj.xyz as the single optimization trajectory output.
Rejected: Leave README and pbc_cu unchanged | users would see stale _traj expectations and a machine-specific example path.
Confidence: high
Scope-risk: narrow
Directive: Keep example inputs relative unless a test explicitly requires an absolute path.
Tested: python example/test.py -k opt --no-color.
Not-tested: none.
---
README.md | 7 +++++++
example/opt/lbfgs/pbc_cu.inp | 2 +-
2 files changed, 8 insertions(+), 1 deletion(-)
diff --git a/README.md b/README.md
index 562afd4..0d8dd62 100644
--- a/README.md
+++ b/README.md
@@ -101,6 +101,13 @@ H 0.802 0.842 1.742
| `#scan(method=lbfgs)` | PES scan |
| `#md(ensemble=nvt,mdp=nvt.mdp)` | Molecular dynamics |
+### Optimization Outputs
+
+Optimization jobs write the final structure to `_opt.xyz` and the
+optimization trajectory to `_opt_traj.xyz`. Older scripts that read
+`_traj.xyz` should migrate to `_opt_traj.xyz`, or use
+`_opt.xyz` when only the final optimized geometry is needed.
+
### 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
From 5a38ea858f0044f0475ab3175c8e267de2d7e3f9 Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Mon, 11 May 2026 21:44:19 +0800
Subject: [PATCH 08/19] fix(opt): preserve descent-consistent optimizer history
LBFGS now uses gradient = -force for the two-loop input and history updates, filters non-positive curvature pairs, and falls back to scaled steepest descent when history produces a non-descent direction. SDCG now stores BB/GDIIS history as matched previous-position and previous-force samples.
Constraint: Keep example outputs and BLBFGS out of scope per user request.
Rejected: Broad OPT refactor or full-file formatting | would obscure the minimal scientific fix.
Confidence: high
Scope-risk: narrow
Directive: Preserve force-gradient sign conventions when changing OPT algorithms; forces are negative gradients.
Tested: python -m pytest -q maple/function/dispatcher/optimization/test_optimizer_gradient_semantics.py; python -m compileall -q maple/function/dispatcher/optimization; git diff --cached --check
Not-tested: example/test.py -k opt, BLBFGS, external model-backed examples
---
.../optimization/algorithm/LBFGS.py | 25 +++---
.../dispatcher/optimization/algorithm/SDCG.py | 3 +-
.../test_optimizer_gradient_semantics.py | 77 +++++++++++++++++++
3 files changed, 95 insertions(+), 10 deletions(-)
create mode 100644 maple/function/dispatcher/optimization/test_optimizer_gradient_semantics.py
diff --git a/maple/function/dispatcher/optimization/algorithm/LBFGS.py b/maple/function/dispatcher/optimization/algorithm/LBFGS.py
index 0644b4d..b7491a3 100644
--- a/maple/function/dispatcher/optimization/algorithm/LBFGS.py
+++ b/maple/function/dispatcher/optimization/algorithm/LBFGS.py
@@ -77,7 +77,10 @@ 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)))
@@ -86,11 +89,14 @@ 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)
@@ -144,12 +150,12 @@ def run(self) -> Atoms:
f = atoms.get_forces()
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()
@@ -157,7 +163,8 @@ def run(self) -> Atoms:
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
diff --git a/maple/function/dispatcher/optimization/algorithm/SDCG.py b/maple/function/dispatcher/optimization/algorithm/SDCG.py
index 8bbcd57..98078ce 100644
--- a/maple/function/dispatcher/optimization/algorithm/SDCG.py
+++ b/maple/function/dispatcher/optimization/algorithm/SDCG.py
@@ -451,6 +451,7 @@ 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
@@ -496,7 +497,7 @@ 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":
diff --git a/maple/function/dispatcher/optimization/test_optimizer_gradient_semantics.py b/maple/function/dispatcher/optimization/test_optimizer_gradient_semantics.py
new file mode 100644
index 0000000..34c0803
--- /dev/null
+++ b/maple/function/dispatcher/optimization/test_optimizer_gradient_semantics.py
@@ -0,0 +1,77 @@
+import numpy as np
+from ase import Atoms
+from ase.calculators.calculator import Calculator, all_changes
+
+from maple.function.dispatcher.optimization.algorithm.LBFGS import LBFGS
+from maple.function.dispatcher.optimization.algorithm.SDCG import SDCG
+
+
+class HarmonicCalculator(Calculator):
+ implemented_properties = ["energy", "free_energy", "forces"]
+
+ def calculate(self, atoms=None, properties=("energy",), system_changes=all_changes):
+ super().calculate(atoms, properties, system_changes)
+ positions = atoms.get_positions()
+ energy = 0.5 * float(np.sum(positions**2))
+ self.results["energy"] = energy
+ self.results["free_energy"] = energy
+ self.results["forces"] = -positions
+
+
+def test_lbfgs_first_step_follows_negative_gradient(tmp_path):
+ atoms = Atoms("H", positions=[[1.0, 0.0, 0.0]])
+ atoms.calc = HarmonicCalculator()
+ atoms.f_max_th = 1e-12
+ atoms.f_rms_th = 1e-12
+ atoms.dp_max_th = 1e-12
+ atoms.dp_rms_th = 1e-12
+
+ initial_energy = atoms.get_potential_energy(force_consistent=True)
+
+ optimizer = LBFGS(
+ atoms,
+ output=str(tmp_path / "lbfgs.out"),
+ paras={
+ "method": "lbfgs",
+ "curvature": 1.0,
+ "max_step": 0.2,
+ "max_iter": 1,
+ "verbose": 0,
+ },
+ )
+ result = optimizer.run()
+
+ final_energy = atoms.get_potential_energy(force_consistent=True)
+
+ assert result is atoms
+ assert final_energy < initial_energy
+ assert 0.0 <= atoms.positions[0, 0] < 1.0
+ assert len(optimizer.S) == 1
+ assert np.dot(optimizer.Y[0], optimizer.S[0]) > 0.0
+
+
+def test_sdcg_bb_history_pairs_previous_position_with_previous_force(tmp_path):
+ atoms = Atoms("H", positions=[[1.0, 0.0, 0.0]])
+ atoms.calc = HarmonicCalculator()
+ atoms.f_max_th = 1e-12
+ atoms.f_rms_th = 1e-12
+ atoms.dp_max_th = 1e-12
+ atoms.dp_rms_th = 1e-12
+
+ initial_forces = atoms.get_forces().copy()
+
+ optimizer = SDCG(
+ atoms,
+ output=str(tmp_path / "sdcg.out"),
+ paras={
+ "method": "sd",
+ "max_step": 0.2,
+ "max_iter": 1,
+ "verbose": 0,
+ "diis_enabled": False,
+ },
+ )
+ optimizer.run()
+
+ np.testing.assert_allclose(optimizer._prev_forces, initial_forces)
+ assert np.isclose(optimizer._estimate_step_scale(atoms.get_forces()), 1.0)
From 85a39ca8cda7618aa42ae25a2dfc1f2abb4d0cc3 Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Tue, 12 May 2026 16:43:36 +0800
Subject: [PATCH 09/19] Preserve optimizer semantics while reusing OPT from
SCAN
Constraint: preserve existing optimizer and scan framework while removing duplicated OPT tail handling.
Rejected: keep SCAN hardwired to LBFGS | it contradicted parser-visible method support and blocked real OPT reuse.
Confidence: high
Scope-risk: moderate
Directive: keep future SCAN method support routed through Optimization and CommandControl rather than per-method branches.
Tested: python -m pytest -q maple/function/dispatcher/optimization maple/function/dispatcher/scan; python -m pytest -q; git diff --cached --check
Not-tested: broad example corpus and GPU-backed model runs
---
.../optimization/algorithm/LBFGS.py | 67 +-
.../dispatcher/optimization/algorithm/RFO.py | 668 +++++++++---------
.../dispatcher/optimization/algorithm/SDCG.py | 64 +-
maple/function/dispatcher/scan/scan.py | 20 +-
.../scan/test_scan_optimizer_dispatch.py | 136 ++++
maple/function/read/command_control.py | 2 +-
maple/function/read/input_reader.py | 32 +
7 files changed, 560 insertions(+), 429 deletions(-)
create mode 100644 maple/function/dispatcher/scan/test_scan_optimizer_dispatch.py
diff --git a/maple/function/dispatcher/optimization/algorithm/LBFGS.py b/maple/function/dispatcher/optimization/algorithm/LBFGS.py
index b7491a3..1160b89 100644
--- a/maple/function/dispatcher/optimization/algorithm/LBFGS.py
+++ b/maple/function/dispatcher/optimization/algorithm/LBFGS.py
@@ -137,6 +137,19 @@ def _log_iter(self, info_message):
if self.params.verbose == 1:
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)
+ self.log_info([
+ f"\n{summary}\n"
+ f"Final frame written to {opt_file}\n"
+ f"Optimization trajectory written to {opt_traj_file}\n"
+ ])
+
# ----------------------------------------------------------
def run(self) -> Atoms:
base, _ = os.path.splitext(self.output)
@@ -185,51 +198,17 @@ def run(self) -> Atoms:
start_index=iteration,
)
- # ---------- convergence check ----------
if converged:
- # Write final _opt.xyz (trajectory was appended during the run)
- opt_file = base + "_opt.xyz"
- write_xyz(opt_file, [atoms], energies=[e])
-
- if self.params.verbose == 1:
- # verbose mode: detailed message
- self.log_info(self._last_iter_info)
- self.log_info(
- [f"\nLBFGS converged at iteration {iteration}. "
- f"Final frame written to {opt_file}\n"
- f"Optimization trajectory written to {opt_traj_file}\n"],
- )
- else:
- # silent mode: only final frame info + summary
- self.log_info(self._last_iter_info)
- self.log_info(
- [f"\nLBFGS converged at iteration {iteration}.\n"
- f"Final frame written to {opt_file}\n"
- f"Optimization trajectory written to {opt_traj_file}\n"],
- )
-
+ self._finalize_run(
+ e,
+ f"LBFGS converged at iteration {iteration}.",
+ opt_traj_file,
+ )
return atoms
- # -------------- NOT converged --------------
- # Write final _opt.xyz (trajectory was appended during the run)
- opt_file = base + "_opt.xyz"
- write_xyz(opt_file, [atoms], energies=[e])
-
- if self.params.verbose == 1:
- # verbose mode: detailed message
- self.log_info(self._last_iter_info)
- self.log_info(
- [f"\nLBFGS did NOT converge after {self.params.max_iter} iterations. "
- f"Final frame written to {opt_file}\n"
- f"Optimization trajectory written to {opt_traj_file}\n"],
- )
- else:
- # silent mode: only final frame info + summary
- self.log_info(self._last_iter_info)
- self.log_info(
- [f"\nLBFGS did NOT converge after {self.params.max_iter} iterations.\n"
- f"Final frame written to {opt_file}\n"
- f"Optimization trajectory written to {opt_traj_file}\n"],
- )
-
+ 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 5695e4a..f9113ad 100644
--- a/maple/function/dispatcher/optimization/algorithm/RFO.py
+++ b/maple/function/dispatcher/optimization/algorithm/RFO.py
@@ -7,11 +7,11 @@
from ase import Atoms
from ._common import (
- compute_metrics,
- is_converged,
- to_numpy_f64,
- vec1d,
- write_xyz,
+ compute_metrics,
+ is_converged,
+ to_numpy_f64,
+ vec1d,
+ write_xyz,
)
from ...jobABC import JobABC
@@ -21,341 +21,341 @@
# ==============================================
@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
- # output verbosity
- verbose: int = 1
+ # output verbosity
+ verbose: int = 1
# ==============================================
# 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) -> 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:
- opt_file = base + "_opt.xyz"
- e_final = float(E_new)
- write_xyz(opt_file, [atoms], energies=[e_final])
- self.log_info([
- f"\nRFO optimization converged at iteration {iteration + 1}.\n",
- f"\nFinal optimized structure written to: {opt_file}\n",
- f"Optimization trajectory written to: {opt_traj_file}\n"
- ])
- 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
- 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])
- self.log_info([
- f"\nRFO optimization reached max iterations ({self.params.max_iter}).\n",
- f"\nLast optimized structure written to: {opt_file}\n",
- f"Optimization trajectory written to: {opt_traj_file}\n"
- ])
- 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 _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):
- if self.params.verbose != 1:
- return
- 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"
- )
-
- 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)
+ """
+ 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) -> 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:
+ opt_file = base + "_opt.xyz"
+ e_final = float(E_new)
+ write_xyz(opt_file, [atoms], energies=[e_final])
+ self.log_info([
+ f"\nRFO optimization converged at iteration {iteration + 1}.\n",
+ f"\nFinal optimized structure written to: {opt_file}\n",
+ f"Optimization trajectory written to: {opt_traj_file}\n"
+ ])
+ 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
+ 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])
+ self.log_info([
+ f"\nRFO optimization reached max iterations ({self.params.max_iter}).\n",
+ f"\nLast optimized structure written to: {opt_file}\n",
+ f"Optimization trajectory written to: {opt_traj_file}\n"
+ ])
+ 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 _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):
+ if self.params.verbose != 1:
+ return
+ 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"
+ )
+
+ 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 98078ce..25b7248 100644
--- a/maple/function/dispatcher/optimization/algorithm/SDCG.py
+++ b/maple/function/dispatcher/optimization/algorithm/SDCG.py
@@ -401,6 +401,19 @@ def _log_iter(self, info_message: List[str]) -> None:
if self.params.verbose == 1:
self.log_info(info_message)
+ 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)
+ self.log_info([
+ f"\n{summary}\n"
+ f"Final frame written to {opt_file}\n"
+ f"Optimization trajectory written to {opt_traj_file}\n"
+ ])
+
# ----------------------------------------------------------
# Main optimization loop
# ----------------------------------------------------------
@@ -521,46 +534,19 @@ def run(self) -> Atoms:
start_index=iteration,
)
- # Convergence check
if converged:
- opt_file = base + "_opt.xyz"
- write_xyz(opt_file, [atoms], energies=[energy])
-
- if self.params.verbose == 1:
- self.log_info([
- f"\nSDCG converged at iteration {iteration} "
- f"(phase: {self._phase.upper()}). "
- f"Final frame written to {opt_file}\n"
- f"Optimization trajectory written to {opt_traj_file}\n"
- ])
- else:
- self.log_info(self._last_iter_info)
- self.log_info([
- f"\nSDCG converged at iteration {iteration}.\n"
- f"Final frame written to {opt_file}\n"
- f"Optimization trajectory written to {opt_traj_file}\n"
- ])
-
+ self._finalize_run(
+ energy,
+ f"SDCG converged at iteration {iteration} "
+ f"(phase: {self._phase.upper()}).",
+ opt_traj_file,
+ )
return atoms
- # Not converged
- opt_file = base + "_opt.xyz"
- write_xyz(opt_file, [atoms], energies=[energy])
-
- if self.params.verbose == 1:
- self.log_info(self._last_iter_info)
- self.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"Optimization trajectory written to {opt_traj_file}\n"
- ])
- else:
- self.log_info(self._last_iter_info)
- self.log_info([
- f"\nSDCG did NOT converge after {self.params.max_iter} iterations.\n"
- f"Final frame written to {opt_file}\n"
- f"Optimization trajectory written to {opt_traj_file}\n"
- ])
-
+ 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/scan/scan.py b/maple/function/dispatcher/scan/scan.py
index 89ef3f6..6737b66 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 +184,12 @@ 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
+ return Optimization(params=params, output=self.output, atoms=atoms).run()
def _record_result(self, atoms: Atoms, coord: List[float],
coords_list: list, energies: list):
@@ -401,7 +399,7 @@ 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/dispatcher/scan/test_scan_optimizer_dispatch.py b/maple/function/dispatcher/scan/test_scan_optimizer_dispatch.py
new file mode 100644
index 0000000..928efe4
--- /dev/null
+++ b/maple/function/dispatcher/scan/test_scan_optimizer_dispatch.py
@@ -0,0 +1,136 @@
+import numpy as np
+import pytest
+from ase import Atoms
+from ase.calculators.calculator import Calculator, all_changes
+
+from maple.function.dispatcher.scan.scan import Scan
+from maple.function.read.command_control import CommandControl
+from maple.function.read.input_reader import InputReader
+
+
+class HarmonicCalculator(Calculator):
+ implemented_properties = ["energy", "free_energy", "forces"]
+
+ def calculate(self, atoms=None, properties=("energy",), system_changes=all_changes):
+ super().calculate(atoms, properties, system_changes)
+ positions = atoms.get_positions()
+ energy = 0.5 * float(np.sum(positions**2))
+ self.results["energy"] = energy
+ self.results["free_energy"] = energy
+ self.results["forces"] = -positions
+
+
+def _atoms():
+ atoms = Atoms("HH", positions=[[1.0, 0.0, 0.0], [0.0, 0.0, 0.0]])
+ atoms.calc = HarmonicCalculator()
+ atoms.f_max_th = 1e-12
+ atoms.f_rms_th = 1e-12
+ atoms.dp_max_th = 1e-12
+ atoms.dp_rms_th = 1e-12
+ return atoms
+
+
+def test_scan_validation_allows_opt_methods(tmp_path):
+ for method in ("lbfgs", "rfo", "sd", "cg", "sdcg"):
+ cc = CommandControl.from_settings(
+ [f"#scan(method={method})", "#model=uma"],
+ output_path=str(tmp_path / f"{method}.out"),
+ )
+ assert cc.task == "scan"
+ assert cc.params["method"] == method
+
+
+def test_scan_validation_rejects_empty_method(tmp_path):
+ with pytest.raises(ValueError, match="Method '' not implemented for task 'scan'"):
+ CommandControl.from_settings(
+ ["#scan(method=)", "#model=uma"],
+ output_path=str(tmp_path / "scan.out"),
+ )
+
+
+def test_scan_defaults_to_lbfgs_when_method_omitted(tmp_path):
+ atoms = _atoms()
+ scan = Scan(
+ output=str(tmp_path / "scan.out"),
+ atoms=atoms,
+ method=None,
+ constraints=[[1, 2, 0.0, 0]],
+ params={},
+ )
+
+ assert scan.method == "lbfgs"
+
+
+def test_scan_input_reader_treats_s_line_as_scan_constraint(tmp_path):
+ input_path = tmp_path / "scan.inp"
+ input_path.write_text(
+ "\n".join(
+ [
+ "#model=uma",
+ "#scan(method=lbfgs)",
+ "",
+ "O 0.000000 0.000000 0.000000",
+ "H 0.000000 0.000000 0.960000",
+ "",
+ "S 1 2 0.02 1",
+ "",
+ ]
+ )
+ )
+ reader = InputReader()
+
+ atoms = reader(str(input_path), str(tmp_path / "scan.out"))
+
+ assert len(atoms) == 2
+ assert reader.scan_constraints == [[1, 2, 0.02, 1]]
+
+
+def test_scan_input_reader_keeps_sulfur_coordinate_lines(tmp_path):
+ input_path = tmp_path / "scan_sulfur.inp"
+ input_path.write_text(
+ "\n".join(
+ [
+ "#model=uma",
+ "#scan(method=lbfgs)",
+ "",
+ "H 0 0 0",
+ "S 1 2 3",
+ "S 1 2 3 4 5 6",
+ "",
+ ]
+ )
+ )
+ reader = InputReader()
+
+ atoms = reader(str(input_path), str(tmp_path / "scan_sulfur.out"))
+
+ assert atoms.get_chemical_symbols() == ["H", "S", "S"]
+ assert not hasattr(reader, "scan_constraints")
+
+
+def test_scan_uses_opt_dispatch_for_cg(tmp_path):
+ atoms = _atoms()
+ scan = Scan(
+ output=str(tmp_path / "scan.out"),
+ atoms=atoms,
+ method="cg",
+ constraints=[[1, 2, 0.0, 0]],
+ params={"method": "cg", "max_iter": 1, "max_step": 0.2},
+ )
+ initial_energy = atoms.get_potential_energy(force_consistent=True)
+
+ result = scan._run_optimizer(atoms)
+
+ assert result is atoms
+ assert atoms.get_potential_energy(force_consistent=True) < initial_energy
+
+
+def test_scan_cleanup_removes_opt_temp_outputs(tmp_path):
+ output = tmp_path / "scan.out"
+ for suffix in ("_opt.xyz", "_opt_traj.xyz"):
+ output.with_name(output.stem + suffix).write_text("temporary\n")
+
+ Scan._cleanup_opt_files(output)
+
+ for suffix in ("_opt.xyz", "_opt_traj.xyz"):
+ assert not output.with_name(output.stem + suffix).exists()
diff --git a/maple/function/read/command_control.py b/maple/function/read/command_control.py
index cf3a226..9497044 100644
--- a/maple/function/read/command_control.py
+++ b/maple/function/read/command_control.py
@@ -84,7 +84,7 @@ 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(),
diff --git a/maple/function/read/input_reader.py b/maple/function/read/input_reader.py
index 42a37ea..a6adaa3 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
From 07c123125e319dedabc0afaf60ca0f15619f4719 Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Thu, 14 May 2026 14:05:59 +0800
Subject: [PATCH 10/19] chore(opt): drop optimizer test modules from repository
Constraint: pytest files must not enter the main repository; the two test
modules have already been pushed to origin/debug/OPT and need to be
removed from the remote.
Rejected: rewrite history to scrub the introducing commits and force push
| debug/OPT was already pushed and may have been fetched by collaborators,
so rewriting goes beyond the scope of this change.
Confidence: high
Scope-risk: narrow
Directive: Future OPT pytest files stay in the local worktree; do not
commit them under dispatcher/optimization or dispatcher/scan.
Tested: git show --stat HEAD reports only the deletion of these two test
files; other staging and worktree state remain unchanged (partial commit).
Not-tested: remote CI (not configured for this repository).
---
.../test_optimizer_gradient_semantics.py | 77 ----------
.../scan/test_scan_optimizer_dispatch.py | 136 ------------------
2 files changed, 213 deletions(-)
delete mode 100644 maple/function/dispatcher/optimization/test_optimizer_gradient_semantics.py
delete mode 100644 maple/function/dispatcher/scan/test_scan_optimizer_dispatch.py
diff --git a/maple/function/dispatcher/optimization/test_optimizer_gradient_semantics.py b/maple/function/dispatcher/optimization/test_optimizer_gradient_semantics.py
deleted file mode 100644
index 34c0803..0000000
--- a/maple/function/dispatcher/optimization/test_optimizer_gradient_semantics.py
+++ /dev/null
@@ -1,77 +0,0 @@
-import numpy as np
-from ase import Atoms
-from ase.calculators.calculator import Calculator, all_changes
-
-from maple.function.dispatcher.optimization.algorithm.LBFGS import LBFGS
-from maple.function.dispatcher.optimization.algorithm.SDCG import SDCG
-
-
-class HarmonicCalculator(Calculator):
- implemented_properties = ["energy", "free_energy", "forces"]
-
- def calculate(self, atoms=None, properties=("energy",), system_changes=all_changes):
- super().calculate(atoms, properties, system_changes)
- positions = atoms.get_positions()
- energy = 0.5 * float(np.sum(positions**2))
- self.results["energy"] = energy
- self.results["free_energy"] = energy
- self.results["forces"] = -positions
-
-
-def test_lbfgs_first_step_follows_negative_gradient(tmp_path):
- atoms = Atoms("H", positions=[[1.0, 0.0, 0.0]])
- atoms.calc = HarmonicCalculator()
- atoms.f_max_th = 1e-12
- atoms.f_rms_th = 1e-12
- atoms.dp_max_th = 1e-12
- atoms.dp_rms_th = 1e-12
-
- initial_energy = atoms.get_potential_energy(force_consistent=True)
-
- optimizer = LBFGS(
- atoms,
- output=str(tmp_path / "lbfgs.out"),
- paras={
- "method": "lbfgs",
- "curvature": 1.0,
- "max_step": 0.2,
- "max_iter": 1,
- "verbose": 0,
- },
- )
- result = optimizer.run()
-
- final_energy = atoms.get_potential_energy(force_consistent=True)
-
- assert result is atoms
- assert final_energy < initial_energy
- assert 0.0 <= atoms.positions[0, 0] < 1.0
- assert len(optimizer.S) == 1
- assert np.dot(optimizer.Y[0], optimizer.S[0]) > 0.0
-
-
-def test_sdcg_bb_history_pairs_previous_position_with_previous_force(tmp_path):
- atoms = Atoms("H", positions=[[1.0, 0.0, 0.0]])
- atoms.calc = HarmonicCalculator()
- atoms.f_max_th = 1e-12
- atoms.f_rms_th = 1e-12
- atoms.dp_max_th = 1e-12
- atoms.dp_rms_th = 1e-12
-
- initial_forces = atoms.get_forces().copy()
-
- optimizer = SDCG(
- atoms,
- output=str(tmp_path / "sdcg.out"),
- paras={
- "method": "sd",
- "max_step": 0.2,
- "max_iter": 1,
- "verbose": 0,
- "diis_enabled": False,
- },
- )
- optimizer.run()
-
- np.testing.assert_allclose(optimizer._prev_forces, initial_forces)
- assert np.isclose(optimizer._estimate_step_scale(atoms.get_forces()), 1.0)
diff --git a/maple/function/dispatcher/scan/test_scan_optimizer_dispatch.py b/maple/function/dispatcher/scan/test_scan_optimizer_dispatch.py
deleted file mode 100644
index 928efe4..0000000
--- a/maple/function/dispatcher/scan/test_scan_optimizer_dispatch.py
+++ /dev/null
@@ -1,136 +0,0 @@
-import numpy as np
-import pytest
-from ase import Atoms
-from ase.calculators.calculator import Calculator, all_changes
-
-from maple.function.dispatcher.scan.scan import Scan
-from maple.function.read.command_control import CommandControl
-from maple.function.read.input_reader import InputReader
-
-
-class HarmonicCalculator(Calculator):
- implemented_properties = ["energy", "free_energy", "forces"]
-
- def calculate(self, atoms=None, properties=("energy",), system_changes=all_changes):
- super().calculate(atoms, properties, system_changes)
- positions = atoms.get_positions()
- energy = 0.5 * float(np.sum(positions**2))
- self.results["energy"] = energy
- self.results["free_energy"] = energy
- self.results["forces"] = -positions
-
-
-def _atoms():
- atoms = Atoms("HH", positions=[[1.0, 0.0, 0.0], [0.0, 0.0, 0.0]])
- atoms.calc = HarmonicCalculator()
- atoms.f_max_th = 1e-12
- atoms.f_rms_th = 1e-12
- atoms.dp_max_th = 1e-12
- atoms.dp_rms_th = 1e-12
- return atoms
-
-
-def test_scan_validation_allows_opt_methods(tmp_path):
- for method in ("lbfgs", "rfo", "sd", "cg", "sdcg"):
- cc = CommandControl.from_settings(
- [f"#scan(method={method})", "#model=uma"],
- output_path=str(tmp_path / f"{method}.out"),
- )
- assert cc.task == "scan"
- assert cc.params["method"] == method
-
-
-def test_scan_validation_rejects_empty_method(tmp_path):
- with pytest.raises(ValueError, match="Method '' not implemented for task 'scan'"):
- CommandControl.from_settings(
- ["#scan(method=)", "#model=uma"],
- output_path=str(tmp_path / "scan.out"),
- )
-
-
-def test_scan_defaults_to_lbfgs_when_method_omitted(tmp_path):
- atoms = _atoms()
- scan = Scan(
- output=str(tmp_path / "scan.out"),
- atoms=atoms,
- method=None,
- constraints=[[1, 2, 0.0, 0]],
- params={},
- )
-
- assert scan.method == "lbfgs"
-
-
-def test_scan_input_reader_treats_s_line_as_scan_constraint(tmp_path):
- input_path = tmp_path / "scan.inp"
- input_path.write_text(
- "\n".join(
- [
- "#model=uma",
- "#scan(method=lbfgs)",
- "",
- "O 0.000000 0.000000 0.000000",
- "H 0.000000 0.000000 0.960000",
- "",
- "S 1 2 0.02 1",
- "",
- ]
- )
- )
- reader = InputReader()
-
- atoms = reader(str(input_path), str(tmp_path / "scan.out"))
-
- assert len(atoms) == 2
- assert reader.scan_constraints == [[1, 2, 0.02, 1]]
-
-
-def test_scan_input_reader_keeps_sulfur_coordinate_lines(tmp_path):
- input_path = tmp_path / "scan_sulfur.inp"
- input_path.write_text(
- "\n".join(
- [
- "#model=uma",
- "#scan(method=lbfgs)",
- "",
- "H 0 0 0",
- "S 1 2 3",
- "S 1 2 3 4 5 6",
- "",
- ]
- )
- )
- reader = InputReader()
-
- atoms = reader(str(input_path), str(tmp_path / "scan_sulfur.out"))
-
- assert atoms.get_chemical_symbols() == ["H", "S", "S"]
- assert not hasattr(reader, "scan_constraints")
-
-
-def test_scan_uses_opt_dispatch_for_cg(tmp_path):
- atoms = _atoms()
- scan = Scan(
- output=str(tmp_path / "scan.out"),
- atoms=atoms,
- method="cg",
- constraints=[[1, 2, 0.0, 0]],
- params={"method": "cg", "max_iter": 1, "max_step": 0.2},
- )
- initial_energy = atoms.get_potential_energy(force_consistent=True)
-
- result = scan._run_optimizer(atoms)
-
- assert result is atoms
- assert atoms.get_potential_energy(force_consistent=True) < initial_energy
-
-
-def test_scan_cleanup_removes_opt_temp_outputs(tmp_path):
- output = tmp_path / "scan.out"
- for suffix in ("_opt.xyz", "_opt_traj.xyz"):
- output.with_name(output.stem + suffix).write_text("temporary\n")
-
- Scan._cleanup_opt_files(output)
-
- for suffix in ("_opt.xyz", "_opt_traj.xyz"):
- assert not output.with_name(output.stem + suffix).exists()
From 0d9557166abd870f670eef6a191293a99d814433 Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Thu, 14 May 2026 15:19:23 +0800
Subject: [PATCH 11/19] Expose UMA inference mode via model_options
Constraint: Default behavior must remain GPU="default" (safer than turbo
for variable-composition workloads); CPU must coerce to default regardless
of user choice (Triton GPU kernels unavailable on CPU).
Rejected: new UMAParams dataclass + _init_params | calculator layer has
no precedent; would diverge from MACE/AIMNet2/ANI lightweight kwarg style.
Rejected: auto-select turbo from jobtype (NEB/TS/freq -> turbo) |
jobtype-aware calculator violates separation; users should explicitly
opt in for performance trade-offs.
Confidence: high
Scope-risk: narrow
Directive: new UMA-specific options always flow through the
model_options dict; never plumb model-private knobs through
engine.commandcontrol.params top-level. CPU is a hardware constraint,
not a user preference -- keep the warn-and-coerce path.
Tested: python -m py_compile on both modified Python files (passes);
grep confirms no other `inference=` callers in example/ or maple/.
Not-tested: end-to-end UMA load through fairchem (no CUDA / fairchem
in active environment); ruff not installed.
---
README.md | 10 ++++++
maple/function/calculator/set_calculator.py | 2 ++
.../calculator/uma/_uma_calculator.py | 35 ++++++++++++++++---
3 files changed, 42 insertions(+), 5 deletions(-)
diff --git a/README.md b/README.md
index 0d8dd62..15db384 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 |
+
### Optimization Outputs
Optimization jobs write the final structure to `_opt.xyz` and the
diff --git a/maple/function/calculator/set_calculator.py b/maple/function/calculator/set_calculator.py
index b2cafd3..2c21438 100644
--- a/maple/function/calculator/set_calculator.py
+++ b/maple/function/calculator/set_calculator.py
@@ -230,6 +230,7 @@ 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")
checkpoint_path = None
effective_size = uma_size if uma_size else UMA_DEFAULT_SIZE
if effective_size in UMA_FALLBACK_HF_MODELS:
@@ -244,6 +245,7 @@ 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 35bd267..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
@@ -32,10 +33,14 @@
UMA_FALLBACK_HF_MODELS = {"uma-s-1p1", "uma-s-1p2", "uma-m-1p1"}
SUPPORTED_UMA_TASKS = {"omol", "omat", "oc20", "odac", "omc", "oc22", "oc25"}
-
-# 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"
+SUPPORTED_UMA_INFERENCE = {"default", "turbo"}
+
+# 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"
@@ -66,11 +71,21 @@ def _build_predictor(
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.
- inference_settings = UMA_CPU_INFERENCE_SETTINGS if device == "cpu" else UMA_INFERENCE_SETTINGS
+ 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)
@@ -172,6 +187,7 @@ 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()
@@ -182,6 +198,14 @@ def __init__(
if task not in SUPPORTED_UMA_TASKS:
raise ValueError(f"Unsupported UMA task: '{task}'. Supported: {sorted(SUPPORTED_UMA_TASKS)}")
+ 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"):
@@ -192,6 +216,7 @@ def __init__(
overrides,
device,
checkpoint_path=checkpoint_path,
+ inference_settings=inference_settings,
)
super().__init__(predict_unit=predictor, task_name=task or "omol")
From da1f117341172b94846f4b704bc4656b5c4b066d Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Thu, 14 May 2026 15:19:34 +0800
Subject: [PATCH 12/19] Render UMA variant inline in command_control summary
Constraint: Must not change params["model"] (dispatcher uses
`elif model == "uma"`); must not introduce fairchem import into
command_control (input parser stays heavy-deps-free); other models
(ANI/MACE/AIMNet2/MACEPol) display behavior must remain unchanged.
Rejected: replace params["model"] with resolved variant ("uma-s-1p2") |
breaks dispatcher branch and would force synchronized updates to
SUPPORTED_MODELS, MODEL_HESSIAN_SUPPORT, UNSUPPORTED_CHARGE_MULT_MODELS.
Rejected: store self.checkpoint_name on UMACalculator + log post-build |
summary() runs at parse time before calculator construction; timing
mismatch would force double-logging.
Confidence: high
Scope-risk: narrow
Directive: command_control owns input-layer display; never import
calculator-layer modules here. UMA-specific constants are intentionally
duplicated (UMA_DEFAULT_SIZE, SUPPORTED_UMA_SIZES) to keep input parsing
free of fairchem -- keep them in sync with _uma_calculator.py.
Tested: python -m py_compile maple/function/read/command_control.py
passes; CommandControl.from_settings driven with 5 synthetic cases --
"#model=uma" -> "model: uma(size=uma-s-1p1)"; "#model=uma(size=uma-s-1p2)"
-> round-trips; "#model=uma(size=uma-s-1p2,task=omol,inference=turbo)"
-> renders all opts; "#model=ani2x" / "#model=maceoff23m" unchanged
(no `()`).
Not-tested: live example/test.py run.
---
maple/function/read/command_control.py | 12 ++++++++++++
1 file changed, 12 insertions(+)
diff --git a/maple/function/read/command_control.py b/maple/function/read/command_control.py
index 9497044..80a935a 100644
--- a/maple/function/read/command_control.py
+++ b/maple/function/read/command_control.py
@@ -31,6 +31,7 @@ class CommandControl:
SUPPORTED_UMA_TASKS = {"omol", "omat", "oc20", "odac", "omc", "oc22", "oc25"}
SUPPORTED_UMA_SIZES = {"uma-s-1p1", "uma-s-1p2", "uma-m-1p1"}
+ UMA_DEFAULT_SIZE = "uma-s-1p1" # keep in sync with _uma_calculator.UMA_DEFAULT_SIZE
SUPPORTED_HESSIAN_MODES = {"analytic", "numerical"}
DEFAULTS = {
@@ -356,6 +357,11 @@ def _validate(cls, params: Dict[str, Any], task: str, output_path: Optional[str]
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 +399,13 @@ 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)
From 6ff57e0c716e864d68924d885b546089c78a3a16 Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Fri, 15 May 2026 17:17:26 +0800
Subject: [PATCH 13/19] docs(readme): drop OPT outputs section
Constraint: README never documented `_traj.xyz` before 9235e34, so the
"migrate _traj.xyz to _opt_traj.xyz" hint had no prior mention to back
it up; the entire section was effectively standalone and conveyed
nothing beyond what the file extensions already imply.
Rejected: keep the section but drop only the migration sentence | the
rest of the paragraph just re-states which extensions exist, which
does not warrant a top-level README section.
Confidence: high
Scope-risk: narrow
Directive: keep README centered on input syntax and the task table;
output file names belong in CHANGELOG / per-job docs, not the
top-level README.
Lesson: do not blindly trust AI. The 9235e34 "OPT outputs" section was
AI-drafted and treated a never-mentioned `_traj.xyz` as established
prior context, fabricating a migration story that the README itself
never supported. AI-authored documentation changes must be
cross-checked against the file's actual prior content before merging;
otherwise they produce self-referential text that has to be reverted
later.
Tested: grep "Optimization Outputs\|_opt_traj\|_traj\.xyz" README.md
returns no match; git diff vs HEAD shows only the 7-line removal,
no other README edits.
---
README.md | 7 -------
1 file changed, 7 deletions(-)
diff --git a/README.md b/README.md
index 15db384..1229ed6 100644
--- a/README.md
+++ b/README.md
@@ -111,13 +111,6 @@ H 0.802 0.842 1.742
| `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 |
-### Optimization Outputs
-
-Optimization jobs write the final structure to `_opt.xyz` and the
-optimization trajectory to `_opt_traj.xyz`. Older scripts that read
-`_traj.xyz` should migrate to `_opt_traj.xyz`, or use
-`_opt.xyz` when only the final optimized geometry is needed.
-
### Coordinates
Inline coordinates:
From 4d8bc5eb999fd88060c36593cbe28c61228f05aa Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Fri, 15 May 2026 20:59:04 +0800
Subject: [PATCH 14/19] Keep examples focused on supported MAPLE workflows
Remove stale out2xyz helper copies that are not referenced by MAPLE runtime, tests, or packaging.
Constraint: out2xyz.py files were unreferenced and outside the packaged maple module.
Rejected: keeping per-example hardcoded conversion helpers | they are stale and not part of CLI/test paths
Confidence: high
Scope-risk: narrow
Directive: Restore only if a documented example workflow depends on these helper scripts.
Tested: git diff --check; git grep out2xyz/process_coordinates; python example/test.py --list; pytest
Not-tested: full example execution corpus; external manual workflows outside the repository
---
example/opt/out2xyz.py | 55 -----------------------------------------
example/scan/out2xyz.py | 41 ------------------------------
example/ts/out2xyz.py | 45 ---------------------------------
out2xyz.py | 41 ------------------------------
4 files changed, 182 deletions(-)
delete mode 100644 example/opt/out2xyz.py
delete mode 100644 example/scan/out2xyz.py
delete mode 100644 example/ts/out2xyz.py
delete mode 100644 out2xyz.py
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/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/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/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')
From 8a173f103ee9a5961afeef03f14f35dfbdefc0ae Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Sat, 16 May 2026 18:10:38 +0800
Subject: [PATCH 15/19] Make SCAN examples reviewable without stale temp paths
Add method-specific 360-degree relaxed SCAN examples while keeping per-point optimizer logs focused on the final geometry rather than temporary files that SCAN removes.
Constraint: SCAN examples use aimnet2nse, gpu0, relaxed mode, and 5-degree torsion steps over 360 degrees.
Rejected: leaving RFO without verbose=0 final-frame coordinates | inconsistent with LBFGS/SDCG scan output.
Rejected: printing per-point *_opt.xyz and *_opt_traj.xyz paths in SCAN logs | those temporary optimizer artifacts are removed after scan completion.
Confidence: high
Scope-risk: moderate
Directive: Keep standalone OPT artifact path logging enabled; suppress it only for SCAN-owned internal optimizer calls.
Tested: python -m compileall -q maple/function/dispatcher/optimization/algorithm/LBFGS.py maple/function/dispatcher/optimization/algorithm/RFO.py maple/function/dispatcher/optimization/algorithm/SDCG.py maple/function/dispatcher/scan/scan.py
Tested: ran five new scan examples; each generated a 73-frame *_scan_final.xyz and no ERROR/WARNING/temp optimizer path lines in .out.
Not-tested: full example/test.py corpus.
---
example/scan/cg/butane_torsion.inp | 20 +
example/scan/cg/butane_torsion.out | 3584 +++++++++++++++++
example/scan/cg/butane_torsion_scan_final.xyz | 1168 ++++++
example/scan/lbfgs/ethanol_torsion.inp | 15 +
example/scan/lbfgs/ethanol_torsion.out | 2630 ++++++++++++
.../scan/lbfgs/ethanol_torsion_scan_final.xyz | 803 ++++
example/scan/rfo/methanol_oh_torsion.inp | 12 +
example/scan/rfo/methanol_oh_torsion.out | 1605 ++++++++
.../rfo/methanol_oh_torsion_scan_final.xyz | 584 +++
example/scan/sd/dimethyl_peroxide_torsion.inp | 16 +
example/scan/sd/dimethyl_peroxide_torsion.out | 3288 +++++++++++++++
.../dimethyl_peroxide_torsion_scan_final.xyz | 876 ++++
.../scan/sdcg/glycine_backbone_torsion.inp | 16 +
.../scan/sdcg/glycine_backbone_torsion.out | 3288 +++++++++++++++
.../glycine_backbone_torsion_scan_final.xyz | 876 ++++
.../optimization/algorithm/LBFGS.py | 15 +-
.../dispatcher/optimization/algorithm/RFO.py | 88 +-
.../dispatcher/optimization/algorithm/SDCG.py | 13 +-
maple/function/dispatcher/scan/scan.py | 1 +
19 files changed, 18856 insertions(+), 42 deletions(-)
create mode 100644 example/scan/cg/butane_torsion.inp
create mode 100644 example/scan/cg/butane_torsion.out
create mode 100644 example/scan/cg/butane_torsion_scan_final.xyz
create mode 100644 example/scan/lbfgs/ethanol_torsion.inp
create mode 100644 example/scan/lbfgs/ethanol_torsion.out
create mode 100644 example/scan/lbfgs/ethanol_torsion_scan_final.xyz
create mode 100644 example/scan/rfo/methanol_oh_torsion.inp
create mode 100644 example/scan/rfo/methanol_oh_torsion.out
create mode 100644 example/scan/rfo/methanol_oh_torsion_scan_final.xyz
create mode 100644 example/scan/sd/dimethyl_peroxide_torsion.inp
create mode 100644 example/scan/sd/dimethyl_peroxide_torsion.out
create mode 100644 example/scan/sd/dimethyl_peroxide_torsion_scan_final.xyz
create mode 100644 example/scan/sdcg/glycine_backbone_torsion.inp
create mode 100644 example/scan/sdcg/glycine_backbone_torsion.out
create mode 100644 example/scan/sdcg/glycine_backbone_torsion_scan_final.xyz
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..d859100
--- /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 eV
+
+
+
+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/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..7153b78
--- /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 eV
+
+
+
+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
+H 2.4604654274 1.4470299718 -0.7842244953
+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
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+9
+Scanning combination 17/73: [260.0000] Energy = -155.1324860595
+C -0.0488967713 -0.0047916096 -0.0090099101
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+O 2.0605982834 1.2639539627 0.0606499507
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+H -0.3915679183 1.0269672314 -0.0080241904
+H -0.4710124944 -0.4975220900 0.8643057352
+H -0.4559148622 -0.4985413984 -0.8915857280
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+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
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+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
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+H -0.3917686442 1.0289835762 -0.0094457945
+H -0.4718325595 -0.4966758378 0.8619777148
+H -0.4552652304 -0.4973055679 -0.8924187558
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+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
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+H -0.3915284079 1.0303564319 -0.0102446446
+H -0.4718598167 -0.4957133759 0.8606732195
+H -0.4546152292 -0.4963496287 -0.8929468343
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+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
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+H -0.3910960933 1.0317546690 -0.0109879412
+H -0.4717761533 -0.4944276960 0.8593596403
+H -0.4538267700 -0.4951902790 -0.8936170713
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+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
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+H -0.3905714826 1.0329844688 -0.0115813297
+H -0.4717238409 -0.4929678328 0.8581161928
+H -0.4530224106 -0.4939183028 -0.8944621152
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+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
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+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
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+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
+C 1.4990496345 -0.0522623348 0.0120382966
+O 2.1201139823 1.2290914712 0.0158223784
+H 1.5878268732 1.8136005087 -0.5200634711
+H -0.3885929723 1.0373354400 -0.0130208397
+H -0.4743273253 -0.4845604092 0.8500155472
+H -0.4462081847 -0.4820760291 -0.9043351423
+H 1.8466915887 -0.5578558022 0.9114100734
+H 1.8684672854 -0.6201489303 -0.8418087295
+9
+Scanning combination 31/73: [330.0000] Energy = -155.1333823261
+C -0.0370683742 0.0056378226 -0.0188810500
+C 1.5000063729 -0.0530547997 0.0126410660
+O 2.1219170296 1.2281677777 0.0079468500
+H 1.5511523793 1.8291674451 -0.4659857854
+H -0.3880888842 1.0378360912 -0.0132906551
+H -0.4747545500 -0.4839598034 0.8490963826
+H -0.4450599529 -0.4801604063 -0.9055494675
+H 1.8467332130 -0.5574126273 0.9133890351
+H 1.8689046213 -0.6228656369 -0.8398741757
+9
+Scanning combination 32/73: [335.0000] Energy = -155.1331605030
+C -0.0362671855 0.0060873447 -0.0192063041
+C 1.5008844696 -0.0537905430 0.0132304485
+O 2.1232084659 1.2274202191 -0.0003141361
+H 1.5192129292 1.8431969360 -0.4091274997
+H -0.3878054439 1.0382767343 -0.0135298125
+H -0.4751583037 -0.4835398689 0.8481852690
+H -0.4439027343 -0.4782530890 -0.9067018129
+H 1.8467341997 -0.5569306471 0.9153870190
+H 1.8693949484 -0.6256063048 -0.8379068089
+9
+Scanning combination 33/73: [340.0000] Energy = -155.1329480765
+C -0.0355649590 0.0065001676 -0.0194565425
+C 1.5016417744 -0.0544071145 0.0137661033
+O 2.1240532382 1.2268345210 -0.0088939922
+H 1.4923094859 1.8556647019 -0.3498531141
+H -0.3877861387 1.0386206708 -0.0137469319
+H -0.4755441272 -0.4833437523 0.8472870671
+H -0.4427660366 -0.4764165450 -0.9077872744
+H 1.8466652378 -0.5563481280 0.9173662442
+H 1.8699386112 -0.6283418531 -0.8358907796
+9
+Scanning combination 34/73: [345.0000] Energy = -155.1327599112
+C -0.0349939673 0.0068513535 -0.0196283362
+C 1.5022480581 -0.0548684124 0.0142301498
+O 2.1244906730 1.2264120842 -0.0177167477
+H 1.4706589486 1.8664858078 -0.2885386348
+H -0.3880122412 1.0388435459 -0.0139665242
+H -0.4759223142 -0.4833886587 0.8464116839
+H -0.4416759887 -0.4746981399 -0.9088065771
+H 1.8465032197 -0.5556145323 0.9192933350
+H 1.8705326551 -0.6310061547 -0.8338217177
+9
+Scanning combination 35/73: [350.0000] Energy = -155.1326105626
+C -0.0345664017 0.0071189003 -0.0197279475
+C 1.5026811436 -0.0551585973 0.0146190226
+O 2.1245406367 1.2261373960 -0.0266974949
+H 1.4543766824 1.8755474826 -0.2255816867
+H -0.3884201382 1.0389437785 -0.0142179799
+H -0.4763058704 -0.4836675570 0.8455733567
+H -0.4406509221 -0.4731266216 -0.9097661128
+H 1.8462412411 -0.5546946287 0.9211528574
+H 1.8711759098 -0.6335156341 -0.8317068832
+9
+Scanning combination 36/73: [355.0000] Energy = -155.1325124262
+C -0.0342853446 0.0072889002 -0.0197711823
+C 1.5029311825 -0.0552827692 0.0149543803
+O 2.1242040041 1.2260035433 -0.0357485868
+H 1.4435005611 1.8826958391 -0.1613975310
+H -0.3889085859 1.0389371771 -0.0145266610
+H -0.4767058039 -0.4841524004 0.8447840484
+H -0.4397068096 -0.4717226657 -0.9106770970
+H 1.8458837986 -0.5535618200 0.9229405473
+H 1.8718617848 -0.6357743275 -0.8295670668
+9
+Scanning combination 37/73: [360.0000] Energy = -155.1324742501
+C -0.0341473810 0.0073532799 -0.0197798510
+C 1.5030000727 -0.0552593072 0.0152619418
+O 2.1234656856 1.2260054917 -0.0447899852
+H 1.4379962647 1.8877685235 -0.0964113634
+H -0.3893570007 1.0388586976 -0.0149076372
+H -0.4771313669 -0.4848031612 0.8440484800
+H -0.4388523147 -0.4704934701 -0.9115500197
+H 1.8454495600 -0.5521985544 0.9246634096
+H 1.8725827377 -0.6377028127 -0.8274213382
+9
+Scanning combination 38/73: [365.0000] Energy = -155.1325001529
+C -0.0341368913 0.0073170691 -0.0197717048
+C 1.5028978705 -0.0551107732 0.0155598690
+O 2.1223013916 1.2261340429 -0.0537567929
+H 1.4377771980 1.8906307309 -0.0310489042
+H -0.3896428067 1.0387446061 -0.0153605726
+H -0.4775955155 -0.4855785302 0.8433654787
+H -0.4380902264 -0.4694350918 -0.9123979663
+H 1.8449625355 -0.5505896331 0.9263396685
+H 1.8733348793 -0.6392604254 -0.8252884517
+9
+Scanning combination 39/73: [370.0000] Energy = -155.1325893927
+C -0.0342387673 0.0071789710 -0.0197668233
+C 1.5026384220 -0.0548604305 0.0158643390
+O 2.1206756650 1.2263978659 -0.0625937978
+H 1.4427490085 1.8911836054 0.0342604044
+H -0.3896624908 1.0386271348 -0.0158688107
+H -0.4781115776 -0.4864403051 0.8427278963
+H -0.4374248792 -0.4685336191 -0.9132350733
+H 1.8444541028 -0.5487264554 0.9279927954
+H 1.8741172156 -0.6404446255 -0.8231827300
+9
+Scanning combination 40/73: [375.0000] Energy = -155.1327362961
+C -0.0344380706 0.0069379246 -0.0197807109
+C 1.5022339721 -0.0545258041 0.0161804928
+O 2.1185519561 1.2268011195 -0.0712539171
+H 1.4528149491 1.8893911395 0.0990891680
+H -0.3893456104 1.0385224087 -0.0164033215
+H -0.4786894924 -0.4873589488 0.8421209827
+H -0.4368539052 -0.4677648800 -0.9140743164
+H 1.8439564845 -0.5466039370 0.9296399309
+H 1.8749308581 -0.6412937225 -0.8211052154
+9
+Scanning combination 41/73: [380.0000] Energy = -155.1329304877
+C -0.0347230581 0.0065918123 -0.0198324165
+C 1.5016965261 -0.0541197527 0.0165191187
+O 2.1159010373 1.2273597094 -0.0796864428
+H 1.4678993890 1.8852804540 0.1629979930
+H -0.3886607723 1.0384322174 -0.0169265567
+H -0.4793421731 -0.4883226315 0.8415285525
+H -0.4363792417 -0.4671090537 -0.9149298447
+H 1.8435015282 -0.5442356736 0.9312955699
+H 1.8757743582 -0.6418636554 -0.8190538413
+9
+Scanning combination 42/73: [385.0000] Energy = -155.1331577650
+C -0.0350832441 0.0061416369 -0.0199391646
+C 1.5010374545 -0.0536492491 0.0168974702
+O 2.1127076034 1.2280922385 -0.0878340573
+H 1.4879389549 1.8789382628 0.2255374110
+H -0.3876226144 1.0383444797 -0.0173988407
+H -0.4800775598 -0.4893315245 0.8409271935
+H -0.4360011319 -0.4665516184 -0.9158134037
+H 1.8431157296 -0.5416599992 0.9329672847
+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
+H 1.5128780638 1.8704981922 0.2862527432
+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
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+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
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+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/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..093ebf5
--- /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 eV
+
+
+
+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..e0e86ec
--- /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 eV
+
+
+
+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..1fe0764
--- /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 eV
+
+
+
+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
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+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
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+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
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+O 0.2387795881 1.1963050842 -2.8175419989
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+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
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+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
+H 0.1575063226 -0.5958309296 -0.9539265119
+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/maple/function/dispatcher/optimization/algorithm/LBFGS.py b/maple/function/dispatcher/optimization/algorithm/LBFGS.py
index 1160b89..7df39cc 100644
--- a/maple/function/dispatcher/optimization/algorithm/LBFGS.py
+++ b/maple/function/dispatcher/optimization/algorithm/LBFGS.py
@@ -19,7 +19,8 @@ class LBFGSParams:
curvature: float = 70.0
max_step: float = 0.2
max_iter: int = 256
- verbose: int = 1
+ verbose: int = 1
+ log_final_paths: bool = True
# ==============================================
@@ -144,11 +145,13 @@ def _finalize_run(self, e: float, summary: str, opt_traj_file: str) -> None:
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)
- self.log_info([
- f"\n{summary}\n"
- f"Final frame written to {opt_file}\n"
- f"Optimization trajectory written to {opt_traj_file}\n"
- ])
+ 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) -> Atoms:
diff --git a/maple/function/dispatcher/optimization/algorithm/RFO.py b/maple/function/dispatcher/optimization/algorithm/RFO.py
index f9113ad..145b1bf 100644
--- a/maple/function/dispatcher/optimization/algorithm/RFO.py
+++ b/maple/function/dispatcher/optimization/algorithm/RFO.py
@@ -38,6 +38,7 @@ class RFOParams:
# output verbosity
verbose: int = 1
+ log_final_paths: bool = True
# ==============================================
@@ -57,6 +58,7 @@ def __init__(self,
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
@@ -151,14 +153,12 @@ def run(self) -> Atoms:
# convergence check
if converged:
- opt_file = base + "_opt.xyz"
- e_final = float(E_new)
- write_xyz(opt_file, [atoms], energies=[e_final])
- self.log_info([
- f"\nRFO optimization converged at iteration {iteration + 1}.\n",
- f"\nFinal optimized structure written to: {opt_file}\n",
- f"Optimization trajectory written to: {opt_traj_file}\n"
- ])
+ 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
@@ -177,14 +177,13 @@ def run(self) -> Atoms:
# 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])
- self.log_info([
- f"\nRFO optimization reached max iterations ({self.params.max_iter}).\n",
- f"\nLast optimized structure written to: {opt_file}\n",
- f"Optimization trajectory written to: {opt_traj_file}\n"
- ])
+ 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
# ----------------------------------------------------------
@@ -306,16 +305,40 @@ def _accept_or_reject(self, rho: Optional[float], on_boundary: bool) -> bool:
# ----------------------------------------------------------
# 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):
- if self.params.verbose != 1:
- return
atoms = self.atoms
- iter_str = f"Iteration: {iteration}"
- info_message = ['\n' + '-' * 70 + '\n', f'{iter_str.center(70)}\n\n']
+ 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')
@@ -333,21 +356,24 @@ def _log_iteration(self, iteration: int, energy: float, s_cart: np.ndarray,
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"
- )
+ 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"
- )
+ # ---- 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.log_info(info_message)
+ 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."""
diff --git a/maple/function/dispatcher/optimization/algorithm/SDCG.py b/maple/function/dispatcher/optimization/algorithm/SDCG.py
index 25b7248..1493486 100644
--- a/maple/function/dispatcher/optimization/algorithm/SDCG.py
+++ b/maple/function/dispatcher/optimization/algorithm/SDCG.py
@@ -54,6 +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):
@@ -408,11 +409,13 @@ def _finalize_run(self, energy: float, summary: str, opt_traj_file: str) -> None
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)
- self.log_info([
- f"\n{summary}\n"
- f"Final frame written to {opt_file}\n"
- f"Optimization trajectory written to {opt_traj_file}\n"
- ])
+ 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
diff --git a/maple/function/dispatcher/scan/scan.py b/maple/function/dispatcher/scan/scan.py
index 6737b66..d92442b 100644
--- a/maple/function/dispatcher/scan/scan.py
+++ b/maple/function/dispatcher/scan/scan.py
@@ -189,6 +189,7 @@ def _run_optimizer(self, atoms: Atoms) -> Atoms:
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],
From 98da48cb4cf91db2b2976f02192f4efb2a7f22ca Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Sat, 16 May 2026 18:35:47 +0800
Subject: [PATCH 16/19] Label SCAN energy ranges with MAPLE units
SCAN uses calculator energies that MAPLE normalizes to Hartree, so the summary label should match the project-wide unit contract without changing numerical values or scan control flow.
Constraint: Keep the fix to unit labels only; do not refactor SCAN or regenerate trajectories.
Rejected: Converting the stored scan energies numerically | calculator outputs are already Hartree.
Confidence: high
Scope-risk: narrow
Directive: Preserve calculator-level Hartree normalization; dispatcher summaries should label those values as Hartree/Eh, not eV.
Tested: python -m compileall -q maple/function/dispatcher/scan/scan.py
Tested: git diff --check
Tested: rg -n Energy range: .* eV maple/function/dispatcher/scan/scan.py example/scan returned no matches
Not-tested: full example/test.py corpus.
---
example/scan/C18.out | 2 +-
example/scan/cg/butane_torsion.out | 2 +-
example/scan/da.out | 2 +-
example/scan/da_rigid.out | 2 +-
example/scan/lbfgs/ethanol_torsion.out | 2 +-
example/scan/rfo/methanol_oh_torsion.out | 2 +-
example/scan/sd/dimethyl_peroxide_torsion.out | 2 +-
example/scan/sdcg/glycine_backbone_torsion.out | 2 +-
maple/function/dispatcher/scan/scan.py | 2 +-
9 files changed, 9 insertions(+), 9 deletions(-)
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.out b/example/scan/cg/butane_torsion.out
index d859100..02aecd9 100644
--- a/example/scan/cg/butane_torsion.out
+++ b/example/scan/cg/butane_torsion.out
@@ -3558,7 +3558,7 @@ 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 eV
+Energy range: -158.551174 to -158.543095 Hartree
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.out b/example/scan/lbfgs/ethanol_torsion.out
index 7153b78..fcffcfe 100644
--- a/example/scan/lbfgs/ethanol_torsion.out
+++ b/example/scan/lbfgs/ethanol_torsion.out
@@ -2604,7 +2604,7 @@ 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 eV
+Energy range: -155.134536 to -155.132413 Hartree
diff --git a/example/scan/rfo/methanol_oh_torsion.out b/example/scan/rfo/methanol_oh_torsion.out
index 093ebf5..3d8b7fe 100644
--- a/example/scan/rfo/methanol_oh_torsion.out
+++ b/example/scan/rfo/methanol_oh_torsion.out
@@ -1579,7 +1579,7 @@ 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 eV
+Energy range: -115.795193 to -115.794253 Hartree
diff --git a/example/scan/sd/dimethyl_peroxide_torsion.out b/example/scan/sd/dimethyl_peroxide_torsion.out
index e0e86ec..07ad4f6 100644
--- a/example/scan/sd/dimethyl_peroxide_torsion.out
+++ b/example/scan/sd/dimethyl_peroxide_torsion.out
@@ -3262,7 +3262,7 @@ 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 eV
+Energy range: -230.304684 to -230.269126 Hartree
diff --git a/example/scan/sdcg/glycine_backbone_torsion.out b/example/scan/sdcg/glycine_backbone_torsion.out
index 1fe0764..5162f80 100644
--- a/example/scan/sdcg/glycine_backbone_torsion.out
+++ b/example/scan/sdcg/glycine_backbone_torsion.out
@@ -3262,7 +3262,7 @@ 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 eV
+Energy range: -284.632033 to -284.624847 Hartree
diff --git a/maple/function/dispatcher/scan/scan.py b/maple/function/dispatcher/scan/scan.py
index d92442b..639a051 100644
--- a/maple/function/dispatcher/scan/scan.py
+++ b/maple/function/dispatcher/scan/scan.py
@@ -383,7 +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:
From 8e9cefba8dc2f9333b8b6b8e4f403993536457a4 Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Sat, 16 May 2026 19:06:01 +0800
Subject: [PATCH 17/19] Make calculation failures visible in MAPLE output
Normalize UMA inference at parse time and add a central engine fallback so raised calculation errors are recorded in the requested .out without changing CLI failure semantics.
Constraint: Preserve existing runtime behavior while improving error visibility in .out files.
Rejected: Broad unknown-parameter validation | deferred to the requested second step because it can change accepted inputs.
Confidence: high
Scope-risk: narrow
Directive: Keep future error reporting centralized and avoid silent config failures without .out evidence.
Tested: python -m py_compile maple/function/read/input_reader.py maple/function/read/command_control.py maple/function/calculator/set_calculator.py maple/function/engine.py maple/function/read/test_command_control_errors.py maple/function/calculator/test_set_calculator_errors.py maple/function/test_engine_errors.py; pytest -q maple/function/read/test_command_control_errors.py maple/function/calculator/test_set_calculator_errors.py maple/function/test_engine_errors.py; git diff --check; manual bad UMA inference and bad OPT method CLI probes.
Not-tested: Full CUDA UMA turbo model initialization.
---
maple/function/calculator/set_calculator.py | 15 ++++
.../calculator/test_set_calculator_errors.py | 17 ++++
maple/function/engine.py | 77 ++++++++++++++-----
maple/function/read/command_control.py | 12 ++-
maple/function/read/input_reader.py | 14 +++-
.../read/test_command_control_errors.py | 27 +++++++
maple/function/test_engine_errors.py | 9 +++
7 files changed, 148 insertions(+), 23 deletions(-)
create mode 100644 maple/function/calculator/test_set_calculator_errors.py
create mode 100644 maple/function/read/test_command_control_errors.py
create mode 100644 maple/function/test_engine_errors.py
diff --git a/maple/function/calculator/set_calculator.py b/maple/function/calculator/set_calculator.py
index 2c21438..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:
@@ -231,6 +242,10 @@ 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
effective_size = uma_size if uma_size else UMA_DEFAULT_SIZE
if effective_size in UMA_FALLBACK_HF_MODELS:
diff --git a/maple/function/calculator/test_set_calculator_errors.py b/maple/function/calculator/test_set_calculator_errors.py
new file mode 100644
index 0000000..e4a54fd
--- /dev/null
+++ b/maple/function/calculator/test_set_calculator_errors.py
@@ -0,0 +1,17 @@
+import torch
+
+from maple.function.calculator.set_calculator import SetClaculator
+
+
+def test_uma_turbo_cpu_fallback_logs_to_output(tmp_path):
+ out = tmp_path / "uma_cpu.out"
+ setter = SetClaculator(
+ device=torch.device("cpu"),
+ model="uma",
+ output=str(out),
+ model_options={"inference": "turbo"},
+ )
+
+ assert setter._coerce_uma_inference_for_device("turbo", "cpu") == "default"
+
+ assert "UMA inference='turbo' requires CUDA" in out.read_text()
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 80a935a..ad43be1 100644
--- a/maple/function/read/command_control.py
+++ b/maple/function/read/command_control.py
@@ -31,6 +31,7 @@ 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"}
@@ -289,7 +290,7 @@ 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()
@@ -357,6 +358,15 @@ 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)
diff --git a/maple/function/read/input_reader.py b/maple/function/read/input_reader.py
index a6adaa3..005e266 100644
--- a/maple/function/read/input_reader.py
+++ b/maple/function/read/input_reader.py
@@ -302,8 +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/maple/function/read/test_command_control_errors.py b/maple/function/read/test_command_control_errors.py
new file mode 100644
index 0000000..6cbb5b4
--- /dev/null
+++ b/maple/function/read/test_command_control_errors.py
@@ -0,0 +1,27 @@
+import pytest
+
+from maple.function.read.command_control import CommandControl
+
+
+def test_invalid_uma_inference_logs_to_output(tmp_path):
+ out = tmp_path / "bad_uma.out"
+
+ with pytest.raises(ValueError, match="Unsupported UMA inference mode"):
+ CommandControl.from_settings(
+ ["#model=uma(inference=bad)", "#sp"],
+ output_path=str(out),
+ )
+
+ assert "ERROR: Unsupported UMA inference mode: 'bad'." in out.read_text()
+
+
+def test_uma_inference_is_normalized_in_summary(tmp_path):
+ out = tmp_path / "uma.out"
+
+ cc = CommandControl.from_settings(
+ ["#model=uma(inference=Turbo)", "#sp"],
+ output_path=str(out),
+ )
+
+ assert cc.params["model_options"]["inference"] == "turbo"
+ assert "model : uma(inference=turbo,size=uma-s-1p1)" in cc.summary()
diff --git a/maple/function/test_engine_errors.py b/maple/function/test_engine_errors.py
new file mode 100644
index 0000000..c59b06b
--- /dev/null
+++ b/maple/function/test_engine_errors.py
@@ -0,0 +1,9 @@
+from maple.function.engine import engine
+
+
+def test_engine_error_fallback_logs_unhandled_exception(tmp_path):
+ out = tmp_path / "engine.out"
+
+ engine._append_error_if_missing(str(out), RuntimeError("boom"))
+
+ assert "ERROR: RuntimeError: boom" in out.read_text()
From 132dc317aaed0edd8e34195f55a2ea03a4d1d9cd Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Sat, 16 May 2026 19:10:10 +0800
Subject: [PATCH 18/19] Reject misspelled validated MAPLE parameters
Catch unknown OPT, SCAN, MD, UMA model-option, and solvation keys during command parsing so typos fail early and are written to the output file instead of being silently ignored.
Constraint: Keep validation limited to known stable option surfaces to avoid breaking broad TS/FREQ/IRC expert parameters.
Rejected: Global strict validation for every task | too broad for this step and risks rejecting existing advanced inputs.
Confidence: high
Scope-risk: moderate
Directive: Extend the allowlists only when the corresponding runtime surface is verified; do not silently ignore user-facing option typos.
Tested: python -m py_compile maple/function/read/command_control.py maple/function/read/test_command_control_errors.py; pytest -q maple/function/read/test_command_control_errors.py maple/function/calculator/test_set_calculator_errors.py maple/function/test_engine_errors.py; parsed 45 example .inp command headers with CommandControl; git diff --check; manual CLI probe for #opt(method=lbfgs,max_itre=10); legacy #opt(lbfgs) normalization probe.
Not-tested: Unknown-key validation for TS/FREQ/IRC intentionally left permissive.
---
maple/function/read/command_control.py | 163 ++++++++++++++++++
.../read/test_command_control_errors.py | 52 ++++++
2 files changed, 215 insertions(+)
diff --git a/maple/function/read/command_control.py b/maple/function/read/command_control.py
index ad43be1..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
@@ -93,6 +94,69 @@ class CommandControl:
"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
@@ -190,6 +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)
@@ -297,6 +362,102 @@ def _normalize_params(cls, params: Dict[str, Any]) -> None:
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")
@@ -304,6 +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.")
diff --git a/maple/function/read/test_command_control_errors.py b/maple/function/read/test_command_control_errors.py
index 6cbb5b4..c18e1b7 100644
--- a/maple/function/read/test_command_control_errors.py
+++ b/maple/function/read/test_command_control_errors.py
@@ -25,3 +25,55 @@ def test_uma_inference_is_normalized_in_summary(tmp_path):
assert cc.params["model_options"]["inference"] == "turbo"
assert "model : uma(inference=turbo,size=uma-s-1p1)" in cc.summary()
+
+
+def test_unknown_opt_parameter_logs_to_output(tmp_path):
+ out = tmp_path / "bad_opt_param.out"
+
+ with pytest.raises(ValueError, match="Unknown OPT parameter: 'max_itre'"):
+ CommandControl.from_settings(
+ ["#model=uma", "#opt(method=lbfgs,max_itre=10)"],
+ output_path=str(out),
+ )
+
+ text = out.read_text()
+ assert "ERROR: Unknown OPT parameter: 'max_itre'." in text
+ assert "Did you mean 'max_iter'?" in text
+
+
+def test_legacy_bare_opt_method_flag_is_normalized(tmp_path):
+ out = tmp_path / "legacy_opt.out"
+
+ cc = CommandControl.from_settings(
+ ["#model=uma", "#opt(lbfgs)"],
+ output_path=str(out),
+ )
+
+ assert cc.params["method"] == "lbfgs"
+ assert "lbfgs" not in cc.params
+
+
+def test_unknown_uma_model_option_logs_to_output(tmp_path):
+ out = tmp_path / "bad_uma_option.out"
+
+ with pytest.raises(ValueError, match="Unknown uma option parameter: 'infernece'"):
+ CommandControl.from_settings(
+ ["#model=uma(infernece=turbo)", "#sp"],
+ output_path=str(out),
+ )
+
+ text = out.read_text()
+ assert "ERROR: Unknown uma option parameter: 'infernece'." in text
+ assert "Did you mean 'inference'?" in text
+
+
+def test_unknown_md_parameter_logs_to_output(tmp_path):
+ out = tmp_path / "bad_md_param.out"
+
+ with pytest.raises(ValueError, match="Unknown MD parameter: 'stepz'"):
+ CommandControl.from_settings(
+ ["#model=uma", "#md(ensemble=nve,stepz=10)"],
+ output_path=str(out),
+ )
+
+ assert "ERROR: Unknown MD parameter: 'stepz'." in out.read_text()
From 08dcf0e38a22b1950ac4a95a88631517678d8206 Mon Sep 17 00:00:00 2001
From: Jiahao Xie <2986086188@qq.com>
Date: Sat, 16 May 2026 20:46:10 +0800
Subject: [PATCH 19/19] Keep tests outside the MAPLE package tree
Remove in-package pytest files so validation artifacts live outside the project source tree per the new workflow boundary.
Constraint: User requested all project-internal test files be deleted and future tests run outside the project.
Rejected: Moving tests to tests/ | user explicitly asked to delete them instead.
Confidence: high
Scope-risk: narrow
Directive: Do not add test_*.py files under this project tree; keep temporary or regression probes outside the repository.
Tested: find . -not -path './.git/*' -name 'test_*.py' returned no files; python -m py_compile maple/function/read/command_control.py maple/function/calculator/set_calculator.py maple/function/engine.py maple/function/read/input_reader.py; git diff --check.
Not-tested: pytest, because all in-project pytest files were intentionally removed.
---
.../calculator/test_set_calculator_errors.py | 17 --
.../md/test_nvt_projection_bookkeeping.py | 207 ------------------
.../read/test_command_control_errors.py | 79 -------
maple/function/test_engine_errors.py | 9 -
4 files changed, 312 deletions(-)
delete mode 100644 maple/function/calculator/test_set_calculator_errors.py
delete mode 100644 maple/function/dispatcher/md/test_nvt_projection_bookkeeping.py
delete mode 100644 maple/function/read/test_command_control_errors.py
delete mode 100644 maple/function/test_engine_errors.py
diff --git a/maple/function/calculator/test_set_calculator_errors.py b/maple/function/calculator/test_set_calculator_errors.py
deleted file mode 100644
index e4a54fd..0000000
--- a/maple/function/calculator/test_set_calculator_errors.py
+++ /dev/null
@@ -1,17 +0,0 @@
-import torch
-
-from maple.function.calculator.set_calculator import SetClaculator
-
-
-def test_uma_turbo_cpu_fallback_logs_to_output(tmp_path):
- out = tmp_path / "uma_cpu.out"
- setter = SetClaculator(
- device=torch.device("cpu"),
- model="uma",
- output=str(out),
- model_options={"inference": "turbo"},
- )
-
- assert setter._coerce_uma_inference_for_device("turbo", "cpu") == "default"
-
- assert "UMA inference='turbo' requires CUDA" in out.read_text()
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/read/test_command_control_errors.py b/maple/function/read/test_command_control_errors.py
deleted file mode 100644
index c18e1b7..0000000
--- a/maple/function/read/test_command_control_errors.py
+++ /dev/null
@@ -1,79 +0,0 @@
-import pytest
-
-from maple.function.read.command_control import CommandControl
-
-
-def test_invalid_uma_inference_logs_to_output(tmp_path):
- out = tmp_path / "bad_uma.out"
-
- with pytest.raises(ValueError, match="Unsupported UMA inference mode"):
- CommandControl.from_settings(
- ["#model=uma(inference=bad)", "#sp"],
- output_path=str(out),
- )
-
- assert "ERROR: Unsupported UMA inference mode: 'bad'." in out.read_text()
-
-
-def test_uma_inference_is_normalized_in_summary(tmp_path):
- out = tmp_path / "uma.out"
-
- cc = CommandControl.from_settings(
- ["#model=uma(inference=Turbo)", "#sp"],
- output_path=str(out),
- )
-
- assert cc.params["model_options"]["inference"] == "turbo"
- assert "model : uma(inference=turbo,size=uma-s-1p1)" in cc.summary()
-
-
-def test_unknown_opt_parameter_logs_to_output(tmp_path):
- out = tmp_path / "bad_opt_param.out"
-
- with pytest.raises(ValueError, match="Unknown OPT parameter: 'max_itre'"):
- CommandControl.from_settings(
- ["#model=uma", "#opt(method=lbfgs,max_itre=10)"],
- output_path=str(out),
- )
-
- text = out.read_text()
- assert "ERROR: Unknown OPT parameter: 'max_itre'." in text
- assert "Did you mean 'max_iter'?" in text
-
-
-def test_legacy_bare_opt_method_flag_is_normalized(tmp_path):
- out = tmp_path / "legacy_opt.out"
-
- cc = CommandControl.from_settings(
- ["#model=uma", "#opt(lbfgs)"],
- output_path=str(out),
- )
-
- assert cc.params["method"] == "lbfgs"
- assert "lbfgs" not in cc.params
-
-
-def test_unknown_uma_model_option_logs_to_output(tmp_path):
- out = tmp_path / "bad_uma_option.out"
-
- with pytest.raises(ValueError, match="Unknown uma option parameter: 'infernece'"):
- CommandControl.from_settings(
- ["#model=uma(infernece=turbo)", "#sp"],
- output_path=str(out),
- )
-
- text = out.read_text()
- assert "ERROR: Unknown uma option parameter: 'infernece'." in text
- assert "Did you mean 'inference'?" in text
-
-
-def test_unknown_md_parameter_logs_to_output(tmp_path):
- out = tmp_path / "bad_md_param.out"
-
- with pytest.raises(ValueError, match="Unknown MD parameter: 'stepz'"):
- CommandControl.from_settings(
- ["#model=uma", "#md(ensemble=nve,stepz=10)"],
- output_path=str(out),
- )
-
- assert "ERROR: Unknown MD parameter: 'stepz'." in out.read_text()
diff --git a/maple/function/test_engine_errors.py b/maple/function/test_engine_errors.py
deleted file mode 100644
index c59b06b..0000000
--- a/maple/function/test_engine_errors.py
+++ /dev/null
@@ -1,9 +0,0 @@
-from maple.function.engine import engine
-
-
-def test_engine_error_fallback_logs_unhandled_exception(tmp_path):
- out = tmp_path / "engine.out"
-
- engine._append_error_if_missing(str(out), RuntimeError("boom"))
-
- assert "ERROR: RuntimeError: boom" in out.read_text()