Add LIPID MAPS fragment optimization dataset #394
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QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
|
QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
|
lilyminium
reviewed
Oct 13, 2024
| * Purpose: Improve training coverage in Sage | ||
| * Name: OpenFF Lipid Optimization Training Supplement v1.0 | ||
| * Number of unique molecules: 3971 | ||
| * Number of filtered molecules: 32 |
There was a problem hiding this comment.
Just checking -- are these number of filtered molecules the ones that were filtered out, i.e. are not part of the number of unique molecules above?
There was a problem hiding this comment.
Yes that's right. This number is usually zero (at least in my previous submissions), but this time qcsubmit actually filtered out 32 molecules, I think for timeouts in conformer generation. My input SMILES file had 4003 entries, so these add up to that total at least.
lilyminium
approved these changes
Oct 13, 2024
Lifecycle - QCSubmit Submission Report : SUCCESS
Response from public QCArchive: QCSubmit version information(click to expand)
|
Current status - Error CyclingConsider manually moving this. |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 228 | 1 | 29541 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 228 | 0 | 29542 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 228 | 0 | 29542 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 228 | 0 | 29542 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 228 | 0 | 29542 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 228 | 0 | 29542 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 228 | 0 | 29542 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 228 | 0 | 29542 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 2103 | 81 | 27585 | 1 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{138539344}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 2842 | 147 | 26768 | 13 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 13
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{138539345, 138539349, 138543409, 138543413, 138543415, 138543462, 138543468,
138543469, 138543827, 138543830, 138543973, 138545255, 138545261}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 2950 | 84 | 26728 | 8 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 8
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{138543250, 138543837, 138543966, 138545263, 138545278, 138545322, 138545383,
138545389}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 2950 | 36 | 26784 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 2979 | 57 | 26734 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 3007 | 57 | 26706 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 3193 | 60 | 26515 | 2 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138543832, 138545286}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 3271 | 57 | 26442 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 28072 | 0 | 1698 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 28101 | 150 | 1519 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 28189 | 165 | 1414 | 2 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138561065, 138554439}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 28382 | 465 | 922 | 1 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138554439}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 28564 | 465 | 732 | 9 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 8
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138554598, 138556024, 138558906, 138560539, 138560984, 138562074, 138562093,
138562681}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Monday, 06 January 2025 09:26PM
Process ID: 650
Host: openff-qca-qm-jw-ddx-large-54f65d65db-xp2zs
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 64.0 GiB
Threads: 8
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 55, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 2, 1.0], [2, 53, 2.0],
[2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [4, 51, 1.0], [5, 6, 2.0],
[5, 59, 1.0], [6, 7, 1.0], [6, 60, 1.0], [7, 8, 2.0], [7, 9, 1.0], [9, 10, 1.0],
[10, 11, 1.0], [10, 61, 1.0], [10, 62, 1.0], [11, 12, 1.0], [11, 63, 1.0], [11, 64, 1.0],
[12, 13, 1.0], [12, 65, 1.0], [13, 14, 2.0], [13, 15, 1.0], [15, 16, 1.0], [15, 66, 1.0],
[15, 67, 1.0], [16, 17, 1.0], [16, 68, 1.0], [16, 69, 1.0], [17, 18, 1.0], [17, 70, 1.0],
[18, 19, 2.0], [18, 20, 1.0], [20, 21, 1.0], [20, 22, 1.0], [20, 23, 1.0], [22, 71, 1.0],
[23, 24, 1.0], [23, 25, 1.0], [23, 26, 1.0], [24, 72, 1.0], [24, 73, 1.0], [24, 74, 1.0],
[25, 75, 1.0], [25, 76, 1.0], [25, 77, 1.0], [26, 27, 1.0], [26, 78, 1.0], [26, 79, 1.0],
[27, 28, 1.0], [28, 29, 2.0], [28, 30, 1.0], [28, 31, 1.0], [31, 32, 1.0], [32, 33, 2.0],
[32, 34, 1.0], [32, 35, 1.0], [35, 36, 1.0], [36, 37, 1.0], [36, 80, 1.0], [36, 81, 1.0],
[37, 38, 1.0], [37, 44, 1.0], [37, 39, 1.0], [39, 40, 1.0], [40, 41, 1.0], [40, 82, 1.0],
[40, 83, 1.0], [41, 42, 1.0], [41, 43, 1.0], [41, 44, 1.0], [43, 84, 1.0], [44, 45, 1.0],
[44, 46, 1.0], [46, 47, 1.0], [47, 48, 2.0], [47, 49, 1.0], [47, 50, 1.0], [51, 52, 2.0],
[51, 85, 1.0], [52, 53, 1.0], [52, 86, 1.0], [53, 54, 1.0], [54, 87, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:86][c:52]1[c:53]([c:54]([c:3]([c:4]([c:5]1[C:6](=[C:7]([H:61])[C:8](=[O:9])[S:10][C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[N:13]([H:66])[C:14](=[O:15])[C:16]([H:67])([H:68])[C:17]([H:69])([H:70])[N:18]([H:71])[C:19](=[O:20])[C@@:21]([H:22])([C:24]([C:25]([H:73])([H:74])[H:75])([C:26]([H:76])([H:77])[H:78])[C:27]([H:79])([H:80])[O:28][P:29](=[O:30])([O-:31])[O:32][P:33](=[O:34])([O-:35])[O:36][C:37]([H:81])([H:82])[C@@:38]2([C@@:45]([C@@:42]([C:41]([O:40]2)([H:83])[H:84])([H:43])[O:44][H:85])([H:46])[O:47][P:48](=[O:49])([O-:50])[O-:51])[H:39])[O:23][H:72])[H:60])[H:59])[O:2][C:1]([H:56])([H:57])[H:58])[O:55][H:88])[H:87]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [4.177795066050322, 5.7219068902144095, 6.775398503997953, 4.540562319063933,
3.2563664233189584, 7.87098820942036, 3.665098433878373, 1.2345896278199378,
6.504647565301279, 4.307755325328514, 0.8528084568191169, 4.000877070258772,
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'id': 123521543,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:86][c:52]1[c:53]([c:54]([c:3]([c:4]([c:5]1[C:6](=[C:7]([H:61])[C:8](=[O:9])[S:10][C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[N:13]([H:66])[C:14](=[O:15])[C:16]([H:67])([H:68])[C:17]([H:69])([H:70])[N:18]([H:71])[C:19](=[O:20])[C@@:21]([H:22])([C:24]([C:25]([H:73])([H:74])[H:75])([C:26]([H:76])([H:77])[H:78])[C:27]([H:79])([H:80])[O:28][P:29](=[O:30])([O-:31])[O:32][P:33](=[O:34])([O-:35])[O:36][C:37]([H:81])([H:82])[C@@:38]2([C@@:45]([C@@:42]([C:41]([O:40]2)([H:83])[H:84])([H:43])[O:44][H:85])([H:46])[O:47][P:48](=[O:49])([O-:50])[O-:51])[H:39])[O:23][H:72])[H:60])[H:59])[O:2][C:1]([H:56])([H:57])[H:58])[O:55][H:88])[H:87]',
'molecular_formula': 'C26H37N2O19P3S',
'molecule_hash': '33e156fbe301d124f2f9d3331b8916866da839a1'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C26H37N2O19P3S',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'S', 'C', 'C', 'N', 'C', 'O', 'C', 'C', 'N', 'C',
'O', 'C', 'H', 'O', 'C', 'C', 'C', 'C', 'O', 'P', 'O', 'O', 'O', 'P', 'O', 'O', 'O', 'C', 'C',
'H', 'O', 'C', 'C', 'H', 'O', 'C', 'H', 'O', 'P', 'O', 'O', 'O', 'C', 'C', 'C', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpvpqfngzh_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-jw-ddx-large-54f65d65db-xp2zs
*** at Mon Jan 6 21:26:16 2025
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3-8, 11-12, 14, 16-17, 19, 21, 24-27, 37-38, 41-42, 45, 52-54 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 9, 15, 20, 23, 28, 30-32, 34-36, 40, 44, 47, 49-51, 55 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 10 entry S line 355 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 13, 18 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 22, 39, 43, 46, 56-88 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 29, 33, 48 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
8 Threads, 65536 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 4.177795066050 5.721906890214 6.775398503998 12.000000000000
O 4.540562319064 3.256366423319 7.870988209420 15.994914619570
C 3.665098433878 1.234589627820 6.504647565301 12.000000000000
C 4.307755325329 0.852808456819 4.000877070259 12.000000000000
C 3.501312337292 -1.329845777943 2.679145979974 12.000000000000
C 3.961606439739 -1.660169923982 0.039719443269 12.000000000000
C 5.170179653668 0.005485301019 -1.564008067105 12.000000000000
C 5.338334700755 -0.372518214572 -4.226347824343 12.000000000000
O 4.715714230892 -2.207604965684 -5.521392954056 15.994914619570
S 6.624066387945 2.493180702109 -5.906079132958 31.972071174400
C 4.305139967307 2.536788279158 -8.489039790117 12.000000000000
C 4.366884192398 5.132656607774 -9.756153846172 12.000000000000
N 3.745320882230 7.222222960951 -8.075049295190 14.003074004430
C 1.369909234674 8.271240253792 -7.835746416179 12.000000000000
O -0.355336208748 7.786546356772 -9.327287080096 15.994914619570
C 1.145764279352 10.229385218344 -5.742283314593 12.000000000000
C 0.435745240011 9.297669368073 -3.055949091839 12.000000000000
N -2.061926841605 8.184578442057 -2.877310535201 14.003074004430
C -4.202229995021 9.501625655569 -3.368806168419 12.000000000000
O -4.206134637272 11.666393614865 -4.284276562783 15.994914619570
C -6.679736882131 8.064318559420 -2.857184097930 12.000000000000
H -6.336055015131 6.080078053930 -3.343114703406 1.007825032230
O -8.633550336638 9.079785031412 -4.440769918665 15.994914619570
C -7.589481458166 8.161866601595 -0.067349316366 12.000000000000
C -9.890264525669 6.399593028368 0.202710212281 12.000000000000
C -8.314369621258 10.870059871055 0.696483360506 12.000000000000
C -5.488667528157 7.260758624211 1.724488871954 12.000000000000
O -4.484174046479 4.911876253529 0.853750328414 15.994914619570
P -2.162808987464 3.566113295489 2.607093812966 30.973761998420
O -2.111093323778 0.837995026435 1.855231805871 15.994914619570
O 0.124083004814 5.257661053919 2.249438056701 15.994914619570
O -3.466828666531 4.040692432669 5.350679931140 15.994914619570
P -3.504023253296 3.400036168969 8.431594272502 30.973761998420
O -4.739504972155 0.908110265439 8.895274160924 15.994914619570
O -0.854288800321 3.922473394587 9.449404898632 15.994914619570
O -5.388194883351 5.666665061027 9.413901175201 15.994914619570
C -4.489752133271 8.224606084571 9.307716895827 12.000000000000
C -5.515019058262 9.970699337751 11.395503978638 12.000000000000
H -5.250092227268 9.096995232474 13.252844487062 1.007825032230
O -3.803448748903 12.139371353050 11.192404051642 15.994914619570
C -5.232800097990 14.430049728911 11.017254823489 12.000000000000
C -7.830638140442 13.881361230951 12.092169112882 12.000000000000
H -9.318761758582 15.047344093618 11.231623941914 1.007825032230
O -7.762631736585 14.207597757014 14.743946121729 15.994914619570
C -8.234397638462 11.078202911826 11.247648893715 12.000000000000
H -8.835278846528 11.131264558893 9.250251147491 1.007825032230
O -9.970051982923 9.712520884477 12.715536943589 15.994914619570
P -12.952154708513 11.016607793480 13.286281373946 30.973761998420
O -12.394763767438 12.946058248085 15.459146975331 15.994914619570
O -14.535213617949 8.761457697257 14.129786580097 15.994914619570
O -13.704552692310 12.311781231896 10.801208783906 15.994914619570
C 2.077767319311 -3.162339309121 4.003990540592 12.000000000000
C 1.451113371525 -2.802418750883 6.522087892107 12.000000000000
C 2.179072832504 -0.593603048328 7.804809158241 12.000000000000
O 1.465344807944 -0.232466593025 10.216975524139 15.994914619570
H 4.797313251730 7.050612233022 8.234031664033 1.007825032230
H 2.187321174829 6.006543235752 6.331051102287 1.007825032230
H 5.348611224257 5.965839997753 5.080012108078 1.007825032230
H 5.368715600484 2.303789794204 3.020285478063 1.007825032230
H 3.225896967659 -3.381744549795 -0.812273503027 1.007825032230
H 5.711216783783 1.857812970093 -0.880163760069 1.007825032230
H 2.438407881205 2.165329691604 -7.691163572972 1.007825032230
H 4.743162818028 1.051904689703 -9.858976474027 1.007825032230
H 3.000860605038 5.197014440545 -11.304123678152 1.007825032230
H 6.260163719130 5.465259840176 -10.541393423769 1.007825032230
H 4.903868577831 7.447165064571 -6.566767428440 1.007825032230
H 2.960873820466 11.223668535784 -5.581373334285 1.007825032230
H -0.293530789939 11.587486498750 -6.312667990513 1.007825032230
H 0.509139982111 10.982573017371 -1.846958960759 1.007825032230
H 1.776715672362 7.933345966971 -2.281657783732 1.007825032230
H -2.220686177692 6.541416538275 -1.863354106837 1.007825032230
H -7.813971385937 9.567830140169 -6.006025131108 1.007825032230
H -10.630449997473 6.504976546501 2.131891902229 1.007825032230
H -9.333857007712 4.440714792074 -0.160066170029 1.007825032230
H -11.394826952915 6.939925313553 -1.111781610420 1.007825032230
H -8.973954038088 10.899622606512 2.657416833558 1.007825032230
H -9.827130825232 11.587422268987 -0.515004198831 1.007825032230
H -6.704780088794 12.160564003146 0.533444698778 1.007825032230
H -6.252416440693 7.026363805690 3.630540796066 1.007825032230
H -3.971871962774 8.675952866310 1.824160468559 1.007825032230
H -2.435237764375 8.216749629579 9.532058507424 1.007825032230
H -4.925065786189 9.035833987630 7.446816541923 1.007825032230
H -4.263420178001 15.887955110106 12.130656576235 1.007825032230
H -5.336568696968 15.049647832536 9.026265385580 1.007825032230
H -9.567349378489 13.727658436994 15.293433095734 1.007825032230
H 1.309794622678 -4.762585514572 2.967875293750 1.007825032230
H 0.141820794419 -4.048599752275 7.492115167381 1.007825032230
H 0.640637867173 1.506785690855 10.211163867056 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00174 B = 0.00056 C = 0.00049 [cm^-1]
Rotational constants: A = 52.21327 B = 16.92318 C = 14.69748 [MHz]
Nuclear repulsion = 8575.696323367306832
Charge = -4
Multiplicity = 1
Electrons = 424
Nalpha = 212
Nbeta = 212
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 388
Number of basis functions: 804
Number of Cartesian functions: 855
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 1774398
Total Blocks = 12118
Max Points = 256
Max Functions = 410
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3-8, 11-12, 14, 16-17, 19, 21, 24-27, 37-38, 41-42, 45, 52-54 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 9, 15, 20, 23, 28, 30-32, 34-36, 40, 44, 47, 49-51, 55 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 10 entry S line 897 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 13, 18 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 22, 39, 43, 46, 56-88 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 29, 33, 48 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 12.161 GiB; user supplied 35.984 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 8
Memory [MiB]: 36847
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 48.2569
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 1549
Number of basis functions: 4745
Number of Cartesian functions: 5627
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 12.016 [GiB].
Minimum eigenvalue in the overlap matrix is 2.6599429005E-04.
Reciprocal condition number of the overlap matrix is 3.7491535720E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 804 804
-------------------------
Total 804 804
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -3972.65853991980157 -3.97266e+03 0.00000e+00
@DF-RKS iter 1: -3970.56418105888542 2.09436e+00 3.57445e-03 ADIIS/DIIS
@DF-RKS iter 2: -3922.36729069673765 4.81969e+01 8.09635e-03 ADIIS/DIIS
@DF-RKS iter 3: -3763.64027061426395 1.58727e+02 1.22026e-02 ADIIS/DIIS
@DF-RKS iter 4: -3965.85034877211456 -2.02210e+02 3.13053e-03 ADIIS/DIIS
@DF-RKS iter 5: -3974.44288927460002 -8.59254e+00 8.59238e-04 ADIIS/DIIS
@DF-RKS iter 6: -3973.53818584993905 9.04703e-01 1.40353e-03 ADIIS/DIIS
@DF-RKS iter 7: -3974.59101307192032 -1.05283e+00 5.41908e-04 ADIIS/DIIS
@DF-RKS iter 8: -3974.67200755060139 -8.09945e-02 2.27711e-04 ADIIS/DIIS
@DF-RKS iter 9: -3974.68044331515875 -8.43576e-03 1.67138e-04 ADIIS/DIIS
@DF-RKS iter 10: -3974.68641349447034 -5.97018e-03 1.10976e-04 ADIIS/DIIS
@DF-RKS iter 11: -3973.90370590725479 7.82708e-01 8.94203e-04 ADIIS/DIIS
@DF-RKS iter 12: -3974.68761789037580 -7.83912e-01 9.69068e-05 DIIS
@DF-RKS iter 13: -3974.68885674888315 -1.23886e-03 7.95885e-05 DIIS
@DF-RKS iter 14: -3973.90028686168034 7.88570e-01 8.96522e-04 ADIIS/DIIS
@DF-RKS iter 15: -3973.89991381502750 3.73047e-04 8.96418e-04 ADIIS/DIIS
@DF-RKS iter 16: -3973.90002633089944 -1.12516e-04 8.96322e-04 ADIIS/DIIS
@DF-RKS iter 17: -3973.90300458538150 -2.97825e-03 8.91939e-04 ADIIS/DIIS
@DF-RKS iter 18: -3973.90846306774301 -5.45848e-03 8.84631e-04 ADIIS/DIIS
@DF-RKS iter 19: -3973.91431040670795 -5.84734e-03 8.76709e-04 ADIIS/DIIS
@DF-RKS iter 20: -3974.68888831701088 -7.74578e-01 8.16901e-05 DIIS
@DF-RKS iter 21: -3973.91345945646663 7.75429e-01 8.79556e-04 ADIIS/DIIS
@DF-RKS iter 22: -3973.91235443610731 1.10502e-03 8.80969e-04 ADIIS/DIIS
@DF-RKS iter 23: -3973.91739491910084 -5.04048e-03 8.74972e-04 ADIIS/DIIS
@DF-RKS iter 24: -3973.91646551755639 9.29402e-04 8.77558e-04 ADIIS/DIIS
@DF-RKS iter 25: -3973.91626036295929 2.05155e-04 8.76740e-04 ADIIS/DIIS
@DF-RKS iter 26: -3973.91466509818883 1.59526e-03 8.77941e-04 ADIIS/DIIS
@DF-RKS iter 27: -3973.91236931163712 2.29579e-03 8.80374e-04 ADIIS/DIIS
@DF-RKS iter 28: -3973.91392033344437 -1.55102e-03 8.78723e-04 ADIIS/DIIS
@DF-RKS iter 29: -3973.91433587998017 -4.15547e-04 8.78187e-04 ADIIS/DIIS
@DF-RKS iter 30: -3973.91645601111532 -2.12013e-03 8.76098e-04 ADIIS/DIIS
@DF-RKS iter 31: -3951.93161844030465 2.19848e+01 4.93293e-03 ADIIS/DIIS
@DF-RKS iter 32: -3974.31624278023764 -2.23846e+01 1.07701e-03 ADIIS/DIIS
@DF-RKS iter 33: -3974.55262528869298 -2.36383e-01 6.19208e-04 ADIIS/DIIS
@DF-RKS iter 34: -3974.62182714580422 -6.92019e-02 4.07504e-04 ADIIS/DIIS
@DF-RKS iter 35: -3974.65152971129328 -2.97026e-02 3.17363e-04 ADIIS/DIIS
@DF-RKS iter 36: -3974.67148195220443 -1.99522e-02 2.23431e-04 ADIIS/DIIS
@DF-RKS iter 37: -3973.89697415292130 7.74508e-01 9.00044e-04 ADIIS/DIIS
@DF-RKS iter 38: -3973.89102280646330 5.95135e-03 9.07104e-04 ADIIS/DIIS
@DF-RKS iter 39: -3973.90276585045376 -1.17430e-02 8.92649e-04 ADIIS/DIIS
@DF-RKS iter 40: -3973.90116427256089 1.60158e-03 8.94307e-04 ADIIS/DIIS
@DF-RKS iter 41: -3973.90540308477239 -4.23881e-03 8.88140e-04 ADIIS/DIIS
@DF-RKS iter 42: -3973.90413380046448 1.26928e-03 8.89666e-04 ADIIS/DIIS
@DF-RKS iter 43: -3974.68268967925633 -7.78556e-01 1.42153e-04 ADIIS/DIIS
@DF-RKS iter 44: -3974.68540406990223 -2.71439e-03 1.30590e-04 ADIIS/DIIS
@DF-RKS iter 45: -3973.89933643489121 7.86068e-01 8.94030e-04 ADIIS/DIIS
@DF-RKS iter 46: -3974.68537457457751 -7.86038e-01 1.21691e-04 ADIIS/DIIS
@DF-RKS iter 47: -3974.68659948623190 -1.22491e-03 1.09341e-04 ADIIS/DIIS
@DF-RKS iter 48: -3973.90924277100112 7.77357e-01 8.86487e-04 ADIIS/DIIS
@DF-RKS iter 49: -3973.90972487208046 -4.82101e-04 8.84301e-04 ADIIS/DIIS
@DF-RKS iter 50: -3973.91273136622203 -3.00649e-03 8.80408e-04 ADIIS/DIIS
@DF-RKS iter 51: -3973.91184991363525 8.81453e-04 8.81663e-04 ADIIS/DIIS
@DF-RKS iter 52: -3973.91342771013387 -1.57780e-03 8.80680e-04 ADIIS/DIIS
@DF-RKS iter 53: -3973.90994390611831 3.48380e-03 8.84247e-04 ADIIS/DIIS
@DF-RKS iter 54: -3974.68746093401660 -7.77517e-01 1.00370e-04 ADIIS/DIIS
@DF-RKS iter 55: -3973.91654570324363 7.70915e-01 8.76403e-04 ADIIS/DIIS
@DF-RKS iter 56: -3973.91667070879703 -1.25006e-04 8.77142e-04 ADIIS/DIIS
@DF-RKS iter 57: -3974.68822477525191 -7.71554e-01 9.12473e-05 DIIS
@DF-RKS iter 58: -3974.68837990148040 -1.55126e-04 8.81265e-05 DIIS
@DF-RKS iter 59: -3973.89334850470095 7.95031e-01 9.03967e-04 ADIIS/DIIS
@DF-RKS iter 60: -3973.86835939717730 2.49891e-02 9.37518e-04 ADIIS/DIIS
@DF-RKS iter 61: -3973.87237703087339 -4.01763e-03 9.32423e-04 ADIIS/DIIS
@DF-RKS iter 62: -3973.86947056785084 2.90646e-03 9.36204e-04 ADIIS/DIIS
@DF-RKS iter 63: -3973.87593942298008 -6.46886e-03 9.28381e-04 ADIIS/DIIS
@DF-RKS iter 64: -3973.89396105708965 -1.80216e-02 9.04147e-04 ADIIS/DIIS
@DF-RKS iter 65: -3974.68813337811116 -7.94172e-01 9.11305e-05 DIIS
@DF-RKS iter 66: -3974.68819980430180 -6.64262e-05 8.99166e-05 DIIS
@DF-RKS iter 67: -3974.68868616397913 -4.86360e-04 8.32121e-05 DIIS
@DF-RKS iter 68: -3973.90116849965852 7.87518e-01 8.94879e-04 ADIIS/DIIS
@DF-RKS iter 69: -3973.90053448745539 6.34012e-04 8.96717e-04 ADIIS/DIIS
@DF-RKS iter 70: -3973.90433123769208 -3.79675e-03 8.92987e-04 ADIIS/DIIS
@DF-RKS iter 71: -3973.90402383596302 3.07402e-04 8.92779e-04 ADIIS/DIIS
@DF-RKS iter 72: -3973.90948907319171 -5.46524e-03 8.87140e-04 ADIIS/DIIS
@DF-RKS iter 73: -3973.89194960063560 1.75395e-02 9.06332e-04 ADIIS/DIIS
@DF-RKS iter 74: -3973.88489862749793 7.05097e-03 9.15465e-04 ADIIS/DIIS
@DF-RKS iter 75: -3973.89259297542230 -7.69435e-03 9.05107e-04 ADIIS/DIIS
@DF-RKS iter 76: -3973.90897805204258 -1.63851e-02 8.85748e-04 ADIIS/DIIS
@DF-RKS iter 77: -3973.91850479435243 -9.52674e-03 8.76675e-04 ADIIS/DIIS
@DF-RKS iter 78: -3967.33761780890472 6.58089e+00 2.86901e-03 ADIIS/DIIS
@DF-RKS iter 79: -3974.41275712621564 -7.07514e+00 9.08307e-04 ADIIS/DIIS
@DF-RKS iter 80: -3974.57950069167782 -1.66744e-01 5.31817e-04 ADIIS/DIIS
@DF-RKS iter 81: -3974.61983661333397 -4.03359e-02 4.22649e-04 ADIIS/DIIS
@DF-RKS iter 82: -3974.64748128849442 -2.76447e-02 3.28543e-04 ADIIS/DIIS
@DF-RKS iter 83: -3974.67595148055034 -2.84702e-02 1.95526e-04 ADIIS/DIIS
@DF-RKS iter 84: -3973.89343963321789 7.82512e-01 9.05922e-04 ADIIS/DIIS
@DF-RKS iter 85: -3973.86323490988343 3.02047e-02 9.44728e-04 ADIIS/DIIS
@DF-RKS iter 86: -3973.90230146151998 -3.90666e-02 8.91988e-04 ADIIS/DIIS
@DF-RKS iter 87: -3974.68658635917654 -7.84285e-01 1.14646e-04 ADIIS/DIIS
@DF-RKS iter 88: -3973.86919681698146 8.17390e-01 9.36884e-04 ADIIS/DIIS
@DF-RKS iter 89: -3973.86725974674846 1.93707e-03 9.39257e-04 ADIIS/DIIS
@DF-RKS iter 90: -3973.86685506821823 4.04679e-04 9.39827e-04 ADIIS/DIIS
@DF-RKS iter 91: -3973.87507507241935 -8.22000e-03 9.29983e-04 ADIIS/DIIS
@DF-RKS iter 92: -3973.89009068138193 -1.50156e-02 9.11293e-04 ADIIS/DIIS
@DF-RKS iter 93: -3974.68755368106031 -7.97463e-01 9.78664e-05 DIIS
@DF-RKS iter 94: -3974.68830442492617 -7.50744e-04 8.93494e-05 DIIS
@DF-RKS iter 95: -3973.91529715014713 7.73007e-01 8.76831e-04 ADIIS/DIIS
@DF-RKS iter 96: -3974.68876501203067 -7.73468e-01 8.18584e-05 DIIS
@DF-RKS iter 97: -3973.90416917092807 7.84596e-01 8.91219e-04 ADIIS/DIIS
@DF-RKS iter 98: -3973.94167072438404 -3.75016e-02 8.80182e-04 ADIIS/DIIS
@DF-RKS iter 99: -3973.94234668792205 -6.75964e-04 8.79129e-04 ADIIS/DIIS
@DF-RKS iter 100: -3973.92238899975200 1.99577e-02 8.79262e-04 ADIIS/DIIS
@DF-RKS iter 101: -3973.91078062911038 1.16084e-02 8.84098e-04 ADIIS/DIIS
@DF-RKS iter 102: -3973.89939214513015 1.13885e-02 8.97743e-04 ADIIS/DIIS
@DF-RKS iter 103: -3973.88212665718356 1.72655e-02 9.19962e-04 ADIIS/DIIS
@DF-RKS iter 104: -3973.90225967719425 -2.01330e-02 8.93598e-04 ADIIS/DIIS
@DF-RKS iter 105: -3973.90031135294203 1.94832e-03 8.95988e-04 ADIIS/DIIS
@DF-RKS iter 106: -3973.91187346992274 -1.15621e-02 8.81269e-04 ADIIS/DIIS
@DF-RKS iter 107: -3967.92896241465223 5.98291e+00 2.57860e-03 ADIIS/DIIS
@DF-RKS iter 108: -3974.38877100330001 -6.45981e+00 8.88501e-04 ADIIS/DIIS
@DF-RKS iter 109: -3974.53629109283293 -1.47520e-01 6.12769e-04 ADIIS/DIIS
@DF-RKS iter 110: -3974.58997405018499 -5.36830e-02 4.97039e-04 ADIIS/DIIS
@DF-RKS iter 111: -3974.63642577008068 -4.64517e-02 3.65940e-04 ADIIS/DIIS
@DF-RKS iter 112: -3974.67455543867572 -3.81297e-02 2.04731e-04 ADIIS/DIIS
@DF-RKS iter 113: -3973.86869521031167 8.05860e-01 9.36507e-04 ADIIS/DIIS
@DF-RKS iter 114: -3973.87716367711209 -8.46847e-03 9.26005e-04 ADIIS/DIIS
@DF-RKS iter 115: -3973.86581297689418 1.13507e-02 9.40369e-04 ADIIS/DIIS
@DF-RKS iter 116: -3973.88207124169048 -1.62583e-02 9.19060e-04 ADIIS/DIIS
@DF-RKS iter 117: -3973.88789734118654 -5.82610e-03 9.11879e-04 ADIIS/DIIS
@DF-RKS iter 118: -3973.88896655529516 -1.06921e-03 9.10135e-04 ADIIS/DIIS
@DF-RKS iter 119: -3973.88357309049843 5.39346e-03 9.17405e-04 ADIIS/DIIS
@DF-RKS iter 120: -3974.68285312300941 -7.99280e-01 1.49201e-04 ADIIS/DIIS
@DF-RKS iter 121: -3974.68192205496644 9.31068e-04 1.56014e-04 ADIIS/DIIS
@DF-RKS iter 122: -3974.68318836853723 -1.26631e-03 1.42724e-04 ADIIS/DIIS
@DF-RKS iter 123: -3974.68477730855102 -1.58894e-03 1.27901e-04 ADIIS/DIIS
@DF-RKS iter 124: -3974.68859220271588 -3.81489e-03 8.87097e-05 DIIS
@DF-RKS iter 125: -3973.86771532570674 8.20877e-01 9.38676e-04 ADIIS/DIIS
@DF-RKS iter 126: -3973.86531314605418 2.40218e-03 9.41073e-04 ADIIS/DIIS
@DF-RKS iter 127: -3973.86407617765781 1.23697e-03 9.42672e-04 ADIIS/DIIS
@DF-RKS iter 128: -3973.86992965680884 -5.85348e-03 9.35596e-04 ADIIS/DIIS
@DF-RKS iter 129: -3973.87030583999240 -3.76183e-04 9.35080e-04 ADIIS/DIIS
@DF-RKS iter 130: -3973.87955131647504 -9.24548e-03 9.22975e-04 ADIIS/DIIS
@DF-RKS iter 131: -3974.68760874614509 -8.08057e-01 9.74765e-05 DIIS
@DF-RKS iter 132: -3973.90071065622578 7.86898e-01 8.96537e-04 ADIIS/DIIS
@DF-RKS iter 133: -3973.91044034760762 -9.72969e-03 8.83073e-04 ADIIS/DIIS
@DF-RKS iter 134: -3974.68782007315167 -7.77380e-01 9.53841e-05 DIIS
@DF-RKS iter 135: -3974.68883186227686 -1.01179e-03 8.20445e-05 DIIS
@DF-RKS iter 136: -3974.68850503000613 3.26832e-04 8.55222e-05 DIIS
@DF-RKS iter 137: -3973.91720227575206 7.71303e-01 8.74188e-04 ADIIS/DIIS
@DF-RKS iter 138: -3973.91760518881620 -4.02913e-04 8.74685e-04 ADIIS/DIIS
@DF-RKS iter 139: -3973.91405985207757 3.54534e-03 8.77576e-04 ADIIS/DIIS
@DF-RKS iter 140: -3973.90954344799093 4.51640e-03 8.83387e-04 ADIIS/DIIS
@DF-RKS iter 141: -3973.90677972405820 2.76372e-03 8.87064e-04 ADIIS/DIIS
@DF-RKS iter 142: -3973.90503824477400 1.74148e-03 8.89228e-04 ADIIS/DIIS
@DF-RKS iter 143: -3973.90834238742445 -3.30414e-03 8.84921e-04 ADIIS/DIIS
@DF-RKS iter 144: -3973.90500237864171 3.34001e-03 8.89144e-04 ADIIS/DIIS
@DF-RKS iter 145: -3973.91633502961122 -1.13327e-02 8.74822e-04 ADIIS/DIIS
@DF-RKS iter 146: -3973.91316985260892 3.16518e-03 8.77491e-04 ADIIS/DIIS
@DF-RKS iter 147: -3967.75461409802847 6.15856e+00 2.68206e-03 ADIIS/DIIS
@DF-RKS iter 148: -3974.37461816581572 -6.62000e+00 1.00975e-03 ADIIS/DIIS
@DF-RKS iter 149: -3974.57151150463369 -1.96893e-01 5.46962e-04 ADIIS/DIIS
@DF-RKS iter 150: -3974.62504886232045 -5.35374e-02 4.05367e-04 ADIIS/DIIS
@DF-RKS iter 151: -3974.65067911378219 -2.56303e-02 3.17924e-04 ADIIS/DIIS
@DF-RKS iter 152: -3974.67430656283204 -2.36274e-02 2.10610e-04 ADIIS/DIIS
@DF-RKS iter 153: -3973.90961606075052 7.64691e-01 8.85907e-04 ADIIS/DIIS
@DF-RKS iter 154: -3973.90736248599569 2.25357e-03 8.88886e-04 ADIIS/DIIS
@DF-RKS iter 155: -3973.89865082716233 8.71166e-03 9.01512e-04 ADIIS/DIIS
@DF-RKS iter 156: -3973.90151849474842 -2.86767e-03 8.95670e-04 ADIIS/DIIS
@DF-RKS iter 157: -3973.91295415899913 -1.14357e-02 8.82976e-04 ADIIS/DIIS
@DF-RKS iter 158: -3973.90265800719135 1.02962e-02 8.94502e-04 ADIIS/DIIS
@DF-RKS iter 159: -3973.90162454148776 1.03347e-03 8.97829e-04 ADIIS/DIIS
@DF-RKS iter 160: -3974.67659201542665 -7.74967e-01 1.92350e-04 ADIIS/DIIS
@DF-RKS iter 161: -3974.68044897413665 -3.85696e-03 1.66513e-04 ADIIS/DIIS
@DF-RKS iter 162: -3974.68205199881049 -1.60302e-03 1.53499e-04 ADIIS/DIIS
@DF-RKS iter 163: -3974.68403342834608 -1.98143e-03 1.35696e-04 ADIIS/DIIS
@DF-RKS iter 164: -3973.91148745997043 7.72546e-01 8.81004e-04 ADIIS/DIIS
@DF-RKS iter 165: -3973.90219169918919 9.29576e-03 8.93975e-04 ADIIS/DIIS
@DF-RKS iter 166: -3973.89654854895889 5.64315e-03 9.02322e-04 ADIIS/DIIS
@DF-RKS iter 167: -3973.89403464673615 2.51390e-03 9.07238e-04 ADIIS/DIIS
@DF-RKS iter 168: -3973.88742545797322 6.60919e-03 9.14751e-04 ADIIS/DIIS
@DF-RKS iter 169: -3973.88240783362289 5.01762e-03 9.21084e-04 ADIIS/DIIS
@DF-RKS iter 170: -3973.91272480907355 -3.03170e-02 8.80737e-04 ADIIS/DIIS
@DF-RKS iter 171: -3974.68453598785618 -7.71811e-01 1.32853e-04 ADIIS/DIIS
@DF-RKS iter 172: -3974.68508920386103 -5.53216e-04 1.26346e-04 ADIIS/DIIS
@DF-RKS iter 173: -3974.68526878591956 -1.79582e-04 1.24255e-04 ADIIS/DIIS
@DF-RKS iter 174: -3974.68578561389768 -5.16828e-04 1.19329e-04 ADIIS/DIIS
@DF-RKS iter 175: -3973.88274944039040 8.03036e-01 9.18828e-04 ADIIS/DIIS
@DF-RKS iter 176: -3973.87682020099646 5.92924e-03 9.27717e-04 ADIIS/DIIS
@DF-RKS iter 177: -3973.87583040011532 9.89801e-04 9.28949e-04 ADIIS/DIIS
@DF-RKS iter 178: -3973.86949984228477 6.33056e-03 9.37126e-04 ADIIS/DIIS
@DF-RKS iter 179: -3973.86578329042322 3.71655e-03 9.41824e-04 ADIIS/DIIS
@DF-RKS iter 180: -3973.86073250752770 5.05078e-03 9.48620e-04 ADIIS/DIIS
@DF-RKS iter 181: -3973.86936106005760 -8.62855e-03 9.37144e-04 ADIIS/DIIS
@DF-RKS iter 182: -3974.68822122572874 -8.18860e-01 8.93626e-05 DIIS
@DF-RKS iter 183: -3973.90734770529480 7.80874e-01 8.86258e-04 ADIIS/DIIS
@DF-RKS iter 184: -3973.91541283736979 -8.06513e-03 8.75180e-04 ADIIS/DIIS
@DF-RKS iter 185: -3974.68863545034765 -7.73223e-01 8.51860e-05 DIIS
@DF-RKS iter 186: -3973.91170257793374 7.76933e-01 8.81021e-04 ADIIS/DIIS
@DF-RKS iter 187: -3973.90596637057661 5.73621e-03 8.88932e-04 ADIIS/DIIS
@DF-RKS iter 188: -3973.91465799669641 -8.69163e-03 8.78220e-04 ADIIS/DIIS
@DF-RKS iter 189: -3973.90814376801245 6.51423e-03 8.86251e-04 ADIIS/DIIS
@DF-RKS iter 190: -3973.90850544415571 -3.61676e-04 8.85741e-04 ADIIS/DIIS
@DF-RKS iter 191: -3973.91205565688597 -3.55021e-03 8.81740e-04 ADIIS/DIIS
@DF-RKS iter 192: -3973.90832455899499 3.73110e-03 8.86065e-04 ADIIS/DIIS
@DF-RKS iter 193: -3973.91545828786548 -7.13373e-03 8.77081e-04 ADIIS/DIIS
@DF-RKS iter 194: -3973.91225861170460 3.19968e-03 8.80563e-04 ADIIS/DIIS
@DF-RKS iter 195: -3973.91589216765306 -3.63356e-03 8.76890e-04 ADIIS/DIIS
@DF-RKS iter 196: -3965.47947275010483 8.43642e+00 3.26259e-03 ADIIS/DIIS
@DF-RKS iter 197: -3974.30790203977540 -8.82843e+00 1.09499e-03 ADIIS/DIIS
@DF-RKS iter 198: -3974.53891300413534 -2.31011e-01 6.11332e-04 ADIIS/DIIS
@DF-RKS iter 199: -3974.60915903066234 -7.02460e-02 4.43975e-04 ADIIS/DIIS
@DF-RKS iter 200: -3974.64282081900637 -3.36618e-02 3.50123e-04 ADIIS/DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{138561396}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 28698 | 522 | 533 | 17 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 15
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138554439, 138554484, 138554599, 138556488, 138556702, 138558778, 138559273,
138559714, 138561527, 138561528, 138561596, 138562088, 138562120, 138562170,
138562612}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 08 January 2025 04:42AM
Process ID: 1343
Host: openff-qca-qm-jw-ddx-large-54f65d65db-45b7r
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 64.0 GiB
Threads: 8
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 55, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 2, 1.0], [2, 53, 2.0],
[2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [4, 51, 1.0], [5, 6, 2.0],
[5, 59, 1.0], [6, 7, 1.0], [6, 60, 1.0], [7, 8, 2.0], [7, 9, 1.0], [9, 10, 1.0],
[10, 11, 1.0], [10, 61, 1.0], [10, 62, 1.0], [11, 12, 1.0], [11, 63, 1.0], [11, 64, 1.0],
[12, 13, 1.0], [12, 65, 1.0], [13, 14, 2.0], [13, 15, 1.0], [15, 16, 1.0], [15, 66, 1.0],
[15, 67, 1.0], [16, 17, 1.0], [16, 68, 1.0], [16, 69, 1.0], [17, 18, 1.0], [17, 70, 1.0],
[18, 19, 2.0], [18, 20, 1.0], [20, 21, 1.0], [20, 22, 1.0], [20, 23, 1.0], [22, 71, 1.0],
[23, 24, 1.0], [23, 25, 1.0], [23, 26, 1.0], [24, 72, 1.0], [24, 73, 1.0], [24, 74, 1.0],
[25, 75, 1.0], [25, 76, 1.0], [25, 77, 1.0], [26, 27, 1.0], [26, 78, 1.0], [26, 79, 1.0],
[27, 28, 1.0], [28, 29, 2.0], [28, 30, 1.0], [28, 31, 1.0], [31, 32, 1.0], [32, 33, 2.0],
[32, 34, 1.0], [32, 35, 1.0], [35, 36, 1.0], [36, 37, 1.0], [36, 80, 1.0], [36, 81, 1.0],
[37, 38, 1.0], [37, 44, 1.0], [37, 39, 1.0], [39, 40, 1.0], [40, 41, 1.0], [40, 82, 1.0],
[40, 83, 1.0], [41, 42, 1.0], [41, 43, 1.0], [41, 44, 1.0], [43, 84, 1.0], [44, 45, 1.0],
[44, 46, 1.0], [46, 47, 1.0], [47, 48, 2.0], [47, 49, 1.0], [47, 50, 1.0], [51, 52, 2.0],
[51, 85, 1.0], [52, 53, 1.0], [52, 86, 1.0], [53, 54, 1.0], [54, 87, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:86][c:52]1[c:53]([c:54]([c:3]([c:4]([c:5]1[C:6](=[C:7]([H:61])[C:8](=[O:9])[S:10][C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[N:13]([H:66])[C:14](=[O:15])[C:16]([H:67])([H:68])[C:17]([H:69])([H:70])[N:18]([H:71])[C:19](=[O:20])[C@@:21]([H:22])([C:24]([C:25]([H:73])([H:74])[H:75])([C:26]([H:76])([H:77])[H:78])[C:27]([H:79])([H:80])[O:28][P:29](=[O:30])([O-:31])[O:32][P:33](=[O:34])([O-:35])[O:36][C:37]([H:81])([H:82])[C@@:38]2([C@@:45]([C@@:42]([C:41]([O:40]2)([H:83])[H:84])([H:43])[O:44][H:85])([H:46])[O:47][P:48](=[O:49])([O-:50])[O-:51])[H:39])[O:23][H:72])[H:60])[H:59])[O:2][C:1]([H:56])([H:57])[H:58])[O:55][H:88])[H:87]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-14.537903528803989, 5.270969124221484, 2.8958110775624117, -16.89860652112626,
5.155535580967982, 1.4316914788355843, -16.72452384623342, 5.571414831657676,
-1.1110981285030317, -14.53764069476188, 5.412465494580939, -2.5512805943536714,
-14.63081150628699, 5.976752555364964, -5.171981046497027, -12.393882747810204,
5.808598264524817, -6.7560973519968766, -10.157147181202724, 4.728986213570298,
-6.078843766460312, -8.013663290303278, 4.7057608973287435, -7.794386595326861,
-7.78794132004596, 5.865515872342171, -9.804455325208542, -5.539089744566261,
2.579013989537529, -6.652459386961498, -2.779223649359512, 3.896051846046274,
-8.256163556732897, -0.7633921617831391, 4.727827793989794, -6.349109181845128,
-1.4972121510086276, 6.817508505288845, -4.738338593429817, -0.2801576298921301,
9.066193053416427, -4.84601905432579, 1.4024021530058068, 9.560888907742694,
-6.422346379004525, -1.0360463601061094, 11.000673064484513, -2.847322526888707,
-2.883038039316371, 13.009077657596873, -3.828973138677304, -5.477086413635827,
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-4.4959466948195885, -7.116678653934221, 15.678813900650741, -5.515861459289116,
-10.095567347749462, 12.60740551379333, -3.9626169954339683, -10.234346145497527,
10.59085586042828, -4.3941016159835495, -11.731802453409323, 13.968398214057068,
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0.6687311359173788, -9.945642115476563, 8.676897578283889, 0.07327656465671217,
-7.655353894587036, 6.540874566683402, 0.28868496927677545, -8.953217527006142,
4.070936939998065, -0.24143737296438966, -5.577140344151835, 7.442050701204772,
-1.5339194718727378, -6.51581022185519, 6.904739725649403, 3.0701454598566094,
-7.799968088411429, 5.975034107272018, 5.952608736285327, -10.473020880046853,
6.952857716988207, 5.955444712919171, -7.091012673624087, 3.268795754318881,
6.3359789234699315, -5.973463303706853, 7.728662224564968, 7.74920099429227,
-6.874821396610566, 10.019030986623928, 8.897661368228876, -6.9565154284006185,
9.86193403195267, 11.799238322661985, -8.042115994660728, 11.495479671203984,
12.471582063609889, -8.284894978224123, 7.616830627618868, 12.56867174311009,
-6.44568226569006, 5.934249212107951, 13.635400417570551, -4.585004262486929,
7.6066575279135344, 15.058457535760127, -2.720241929624298, 6.702410593580914,
15.253048816928661, -5.582555702522082, 8.226809920753219, 17.462177693086186,
-4.372886934275394, 9.902599147348232, 13.208421016316679, -2.827161605486223,
9.488102837834422, 11.88227836171342, -4.023624085437877, 12.299079186197316,
14.322002492936237, -1.3992799125968138, 12.900528264822583, 16.21667341521781,
-2.045118535495078, 11.44610950152723, 18.701410198525085, -1.4777708374651042,
15.77804915468044, 16.498779890862576, 0.8723367225013888, 11.793085335353453,
14.797039459104674, -16.948132181598513, 6.715714702961933, -6.257576681081204,
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6.2638113783440055, -2.2453412715015832, -21.16892636467541, 6.41590075344388,
-0.7334913310649668, -15.099418633813594, 5.152383236151466, 4.867883218681759,
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3.7097944340152416, 2.3996014548805564, -12.74433351331258, 4.950633025939978,
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5.468203156012653, -9.422377849929934, -1.9658197846296628, 2.450753397478754,
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6.621535567782825, -3.4693527473902694, -1.8300100480531571, 10.083227516421026,
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14.694868450069904, -2.624651641006556, -5.801031188652751, 10.3200950191285,
-2.961861650159576, -10.659025932516773, 15.376745989407446, -6.188083924747577,
-14.393655372164558, 12.54076686969428, 0.9943326664247365, -14.10889684020944,
10.418386227913645, -1.5710660272980768, -14.863391122112702, 13.629362693556791,
-2.1642708030026294, -11.282805815428407, 16.052603774175, 1.5741281956045334,
-11.387774695341832, 17.05580156258072, -1.6298323484812303, -8.46797566926766,
16.213299035052184, -0.22859673635222724, -10.092033358463494, 11.601719559698422,
2.61168702822328, -7.429459663299955, 11.65771548021326, 0.6158636435356029,
-5.589340021825332, 11.554465196671217, 8.350404996935238, -8.770603033290826,
10.428270417515389, 8.178600603262748, -7.438407799099658, 4.625507595402326,
14.897572540573798, -5.514506708452577, 4.870057171824534, 12.113113964662217,
-4.340703145202714, 9.52720560160797, 18.14875439905233, -17.009288965605837,
7.213706829808877, -8.252124032208265, -20.94582342142093, 7.4406355293252435,
-5.62349966438896, -20.512590986764142, 6.1288799836866765, 0.972100892504527],
'id': 123521479,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:86][c:52]1[c:53]([c:54]([c:3]([c:4]([c:5]1[C:6](=[C:7]([H:61])[C:8](=[O:9])[S:10][C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[N:13]([H:66])[C:14](=[O:15])[C:16]([H:67])([H:68])[C:17]([H:69])([H:70])[N:18]([H:71])[C:19](=[O:20])[C@@:21]([H:22])([C:24]([C:25]([H:73])([H:74])[H:75])([C:26]([H:76])([H:77])[H:78])[C:27]([H:79])([H:80])[O:28][P:29](=[O:30])([O-:31])[O:32][P:33](=[O:34])([O-:35])[O:36][C:37]([H:81])([H:82])[C@@:38]2([C@@:45]([C@@:42]([C:41]([O:40]2)([H:83])[H:84])([H:43])[O:44][H:85])([H:46])[O:47][P:48](=[O:49])([O-:50])[O-:51])[H:39])[O:23][H:72])[H:60])[H:59])[O:2][C:1]([H:56])([H:57])[H:58])[O:55][H:88])[H:87]',
'molecular_formula': 'C26H37N2O19P3S',
'molecule_hash': '37f4b9e8314079c603c23eaaf95cc72d8a048e08'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C26H37N2O19P3S',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'S', 'C', 'C', 'N', 'C', 'O', 'C', 'C', 'N', 'C',
'O', 'C', 'H', 'O', 'C', 'C', 'C', 'C', 'O', 'P', 'O', 'O', 'O', 'P', 'O', 'O', 'O', 'C', 'C',
'H', 'O', 'C', 'C', 'H', 'O', 'C', 'H', 'O', 'P', 'O', 'O', 'O', 'C', 'C', 'C', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmps3tcpmpc_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-qca-qm-jw-ddx-large-54f65d65db-45b7r
*** at Wed Jan 8 04:42:24 2025
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3-8, 11-12, 14, 16-17, 19, 21, 24-27, 37-38, 41-42, 45, 52-54 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 9, 15, 20, 23, 28, 30-32, 34-36, 40, 44, 47, 49-51, 55 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 10 entry S line 355 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 13, 18 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 22, 39, 43, 46, 56-88 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 29, 33, 48 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
8 Threads, 65536 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -14.537903528804 5.270969124221 2.895811077562 12.000000000000
O -16.898606521126 5.155535580968 1.431691478836 15.994914619570
C -16.724523846233 5.571414831658 -1.111098128503 12.000000000000
C -14.537640694762 5.412465494581 -2.551280594354 12.000000000000
C -14.630811506287 5.976752555365 -5.171981046497 12.000000000000
C -12.393882747810 5.808598264525 -6.756097351997 12.000000000000
C -10.157147181203 4.728986213570 -6.078843766460 12.000000000000
C -8.013663290303 4.705760897329 -7.794386595327 12.000000000000
O -7.787941320046 5.865515872342 -9.804455325209 15.994914619570
S -5.539089744566 2.579013989538 -6.652459386961 31.972071174400
C -2.779223649360 3.896051846046 -8.256163556733 12.000000000000
C -0.763392161783 4.727827793990 -6.349109181845 12.000000000000
N -1.497212151009 6.817508505289 -4.738338593430 14.003074004430
C -0.280157629892 9.066193053416 -4.846019054326 12.000000000000
O 1.402402153006 9.560888907743 -6.422346379005 15.994914619570
C -1.036046360106 11.000673064485 -2.847322526889 12.000000000000
C -2.883038039316 13.009077657597 -3.828973138677 12.000000000000
N -5.477086413636 12.078189097021 -3.803863729498 14.003074004430
C -7.400080943352 13.556674089933 -4.495946694820 12.000000000000
O -7.116678653934 15.678813900651 -5.515861459289 15.994914619570
C -10.095567347749 12.607405513793 -3.962616995434 12.000000000000
H -10.234346145498 10.590855860428 -4.394101615984 1.007825032230
O -11.731802453409 13.968398214057 -5.637162587576 15.994914619570
C -10.919696792796 12.994886656403 -1.147178349706 12.000000000000
C -13.754666696150 12.359134887821 -0.968949695700 12.000000000000
C -10.482017015908 15.742425231037 -0.310952296005 12.000000000000
C -9.456099215149 11.249852220112 0.668731135917 12.000000000000
O -9.945642115477 8.676897578284 0.073276564657 15.994914619570
P -7.655353894587 6.540874566683 0.288684969277 30.973761998420
O -8.953217527006 4.070936939998 -0.241437372964 15.994914619570
O -5.577140344152 7.442050701205 -1.533919471873 15.994914619570
O -6.515810221855 6.904739725649 3.070145459857 15.994914619570
P -7.799968088411 5.975034107272 5.952608736285 30.973761998420
O -10.473020880047 6.952857716988 5.955444712919 15.994914619570
O -7.091012673624 3.268795754319 6.335978923470 15.994914619570
O -5.973463303707 7.728662224565 7.749200994292 15.994914619570
C -6.874821396611 10.019030986624 8.897661368229 12.000000000000
C -6.956515428401 9.861934031953 11.799238322662 12.000000000000
H -8.042115994661 11.495479671204 12.471582063610 1.007825032230
O -8.284894978224 7.616830627619 12.568671743110 15.994914619570
C -6.445682265690 5.934249212108 13.635400417571 12.000000000000
C -4.585004262487 7.606657527914 15.058457535760 12.000000000000
H -2.720241929624 6.702410593581 15.253048816929 1.007825032230
O -5.582555702522 8.226809920753 17.462177693086 15.994914619570
C -4.372886934275 9.902599147348 13.208421016317 12.000000000000
H -2.827161605486 9.488102837834 11.882278361713 1.007825032230
O -4.023624085438 12.299079186197 14.322002492936 15.994914619570
P -1.399279912597 12.900528264823 16.216673415218 30.973761998420
O -2.045118535495 11.446109501527 18.701410198525 15.994914619570
O -1.477770837465 15.778049154680 16.498779890863 15.994914619570
O 0.872336722501 11.793085335353 14.797039459105 15.994914619570
C -16.948132181599 6.715714702962 -6.257576681081 12.000000000000
C -19.155167285226 6.845119278546 -4.807158405503 12.000000000000
C -19.047427224300 6.263811378344 -2.245341271502 12.000000000000
O -21.168926364675 6.415900753444 -0.733491331065 15.994914619570
H -15.099418633814 5.152383236151 4.867883218682 1.007825032230
H -13.555529789321 7.041122254859 2.545589578750 1.007825032230
H -13.287001782247 3.709794434015 2.399601454881 1.007825032230
H -12.744333513313 4.950633025940 -1.654406277901 1.007825032230
H -12.543901710278 6.601035278246 -8.651955509361 1.007825032230
H -9.855979336846 3.933520119922 -4.204308637498 1.007825032230
H -3.441223413369 5.468203156013 -9.422377849930 1.007825032230
H -1.965819784630 2.450753397479 -9.500901303569 1.007825032230
H 0.920016524595 5.338200471064 -7.383707401228 1.007825032230
H -0.239296154392 3.109087137237 -5.160106354477 1.007825032230
H -2.983451218417 6.621535567783 -3.469352747390 1.007825032230
H -1.830010048053 10.083227516421 -1.176349404623 1.007825032230
H 0.717494447316 11.956731618136 -2.313930571538 1.007825032230
H -2.355091981487 13.611610587706 -5.738913672425 1.007825032230
H -2.768602028302 14.694868450070 -2.624651641007 1.007825032230
H -5.801031188653 10.320095019128 -2.961861650160 1.007825032230
H -10.659025932517 15.376745989407 -6.188083924748 1.007825032230
H -14.393655372165 12.540766869694 0.994332666425 1.007825032230
H -14.108896840209 10.418386227914 -1.571066027298 1.007825032230
H -14.863391122113 13.629362693557 -2.164270803003 1.007825032230
H -11.282805815428 16.052603774175 1.574128195605 1.007825032230
H -11.387774695342 17.055801562581 -1.629832348481 1.007825032230
H -8.467975669268 16.213299035052 -0.228596736352 1.007825032230
H -10.092033358463 11.601719559698 2.611687028223 1.007825032230
H -7.429459663300 11.657715480213 0.615863643536 1.007825032230
H -5.589340021825 11.554465196671 8.350404996935 1.007825032230
H -8.770603033291 10.428270417515 8.178600603263 1.007825032230
H -7.438407799100 4.625507595402 14.897572540574 1.007825032230
H -5.514506708453 4.870057171825 12.113113964662 1.007825032230
H -4.340703145203 9.527205601608 18.148754399052 1.007825032230
H -17.009288965606 7.213706829809 -8.252124032208 1.007825032230
H -20.945823421421 7.440635529325 -5.623499664389 1.007825032230
H -20.512590986764 6.128879983687 0.972100892505 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00081 B = 0.00043 C = 0.00033 [cm^-1]
Rotational constants: A = 24.15858 B = 13.00635 C = 9.94473 [MHz]
Nuclear repulsion = 8675.934674231004465
Charge = -4
Multiplicity = 1
Electrons = 424
Nalpha = 212
Nbeta = 212
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 388
Number of basis functions: 804
Number of Cartesian functions: 855
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 1770098
Total Blocks = 12196
Max Points = 256
Max Functions = 428
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3-8, 11-12, 14, 16-17, 19, 21, 24-27, 37-38, 41-42, 45, 52-54 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 9, 15, 20, 23, 28, 30-32, 34-36, 40, 44, 47, 49-51, 55 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 10 entry S line 897 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 13, 18 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 22, 39, 43, 46, 56-88 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 29, 33, 48 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 12.359 GiB; user supplied 35.537 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 8
Memory [MiB]: 36389
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 47.3924
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 1549
Number of basis functions: 4745
Number of Cartesian functions: 5627
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 12.463 [GiB].
Minimum eigenvalue in the overlap matrix is 2.9970088310E-04.
Reciprocal condition number of the overlap matrix is 4.2119119813E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 804 804
-------------------------
Total 804 804
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -3972.77333819685509 -3.97277e+03 0.00000e+00
@DF-RKS iter 1: -3970.86973803748606 1.90360e+00 3.50463e-03 DIIS/ADIIS
@DF-RKS iter 2: -3952.83312421852179 1.80366e+01 6.02886e-03 DIIS/ADIIS
@DF-RKS iter 3: -3908.88074846862719 4.39524e+01 7.57832e-03 DIIS/ADIIS
@DF-RKS iter 4: -3974.09227185664804 -6.52115e+01 1.43160e-03 DIIS/ADIIS
@DF-RKS iter 5: -3974.54398721241023 -4.51715e-01 7.33078e-04 DIIS/ADIIS
@DF-RKS iter 6: -3974.68128127076625 -1.37294e-01 4.12760e-04 DIIS/ADIIS
@DF-RKS iter 7: -3974.71919607476275 -3.79148e-02 3.08122e-04 DIIS/ADIIS
@DF-RKS iter 8: -3973.92258995559769 7.96606e-01 9.50415e-04 DIIS/ADIIS
@DF-RKS iter 9: -3974.74005687229101 -8.17467e-01 1.79928e-04 DIIS/ADIIS
@DF-RKS iter 10: -3974.74718705311716 -7.13018e-03 1.12195e-04 DIIS/ADIIS
@DF-RKS iter 11: -3973.97271895934136 7.74468e-01 8.77448e-04 DIIS/ADIIS
@DF-RKS iter 12: -3974.74864702047353 -7.75928e-01 9.24611e-05 DIIS
@DF-RKS iter 13: -3973.94470360166088 8.03943e-01 9.15244e-04 DIIS/ADIIS
@DF-RKS iter 14: -3973.91358145227468 3.11221e-02 9.54500e-04 DIIS/ADIIS
@DF-RKS iter 15: -3973.91723254901171 -3.65110e-03 9.49862e-04 DIIS/ADIIS
@DF-RKS iter 16: -3973.91720788143994 2.46676e-05 9.48713e-04 DIIS/ADIIS
@DF-RKS iter 17: -3973.91920165260808 -1.99377e-03 9.47737e-04 DIIS/ADIIS
@DF-RKS iter 18: -3973.95729898847048 -3.80973e-02 8.98742e-04 DIIS/ADIIS
@DF-RKS iter 19: -3973.96180550212239 -4.50651e-03 8.92049e-04 DIIS/ADIIS
@DF-RKS iter 20: -3974.74845126560376 -7.86646e-01 9.55322e-05 DIIS
@DF-RKS iter 21: -3974.74787745327649 5.73812e-04 1.02404e-04 DIIS/ADIIS
@DF-RKS iter 22: -3974.74669486643825 1.18259e-03 1.16061e-04 DIIS/ADIIS
@DF-RKS iter 23: -3974.74737595216175 -6.81086e-04 1.08936e-04 DIIS/ADIIS
@DF-RKS iter 24: -3973.96284583437455 7.84530e-01 8.90179e-04 DIIS/ADIIS
@DF-RKS iter 25: -3973.96027095577347 2.57488e-03 8.93741e-04 DIIS/ADIIS
@DF-RKS iter 26: -3973.95577051014470 4.50045e-03 9.00395e-04 DIIS/ADIIS
@DF-RKS iter 27: -3973.94235847801156 1.34120e-02 9.19378e-04 DIIS/ADIIS
@DF-RKS iter 28: -3973.92098846430781 2.13700e-02 9.46152e-04 DIIS/ADIIS
@DF-RKS iter 29: -3973.95006569249699 -2.90772e-02 9.07993e-04 DIIS/ADIIS
@DF-RKS iter 30: -3973.94899003571254 1.07566e-03 9.09256e-04 DIIS/ADIIS
@DF-RKS iter 31: -3973.96485684198888 -1.58668e-02 8.88005e-04 DIIS/ADIIS
@DF-RKS iter 32: -3974.74818033170732 -7.83323e-01 9.88446e-05 DIIS
@DF-RKS iter 33: -3974.74800897647856 1.71355e-04 1.00984e-04 DIIS/ADIIS
@DF-RKS iter 34: -3974.74798509855873 2.38779e-05 1.01088e-04 DIIS/ADIIS
@DF-RKS iter 35: -3974.74775758337410 2.27515e-04 1.03380e-04 DIIS/ADIIS
@DF-RKS iter 36: -3974.74780685462201 -4.92712e-05 1.02456e-04 DIIS/ADIIS
@DF-RKS iter 37: -3974.74768396417130 1.22890e-04 1.03837e-04 DIIS/ADIIS
@DF-RKS iter 38: -3974.74758838642265 9.55777e-05 1.04659e-04 DIIS/ADIIS
@DF-RKS iter 39: -3974.74864448918242 -1.05610e-03 9.12257e-05 DIIS
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@DF-RKS iter 200: -3973.92906242180015 -1.13007e-02 9.35359e-04 DIIS/ADIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{138561399}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 696, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Tuesday, 07 January 2025 04:48PM
Process ID: 3886
Host: openff-qca-qm-jw-ddx-large-54f65d65db-84n25
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 64.0 GiB
Threads: 8
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 55, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 2, 1.0], [2, 53, 2.0],
[2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [4, 51, 1.0], [5, 6, 2.0],
[5, 59, 1.0], [6, 7, 1.0], [6, 60, 1.0], [7, 8, 2.0], [7, 9, 1.0], [9, 10, 1.0],
[10, 11, 1.0], [10, 61, 1.0], [10, 62, 1.0], [11, 12, 1.0], [11, 63, 1.0], [11, 64, 1.0],
[12, 13, 1.0], [12, 65, 1.0], [13, 14, 2.0], [13, 15, 1.0], [15, 16, 1.0], [15, 66, 1.0],
[15, 67, 1.0], [16, 17, 1.0], [16, 68, 1.0], [16, 69, 1.0], [17, 18, 1.0], [17, 70, 1.0],
[18, 19, 2.0], [18, 20, 1.0], [20, 21, 1.0], [20, 22, 1.0], [20, 23, 1.0], [22, 71, 1.0],
[23, 24, 1.0], [23, 25, 1.0], [23, 26, 1.0], [24, 72, 1.0], [24, 73, 1.0], [24, 74, 1.0],
[25, 75, 1.0], [25, 76, 1.0], [25, 77, 1.0], [26, 27, 1.0], [26, 78, 1.0], [26, 79, 1.0],
[27, 28, 1.0], [28, 29, 2.0], [28, 30, 1.0], [28, 31, 1.0], [31, 32, 1.0], [32, 33, 2.0],
[32, 34, 1.0], [32, 35, 1.0], [35, 36, 1.0], [36, 37, 1.0], [36, 80, 1.0], [36, 81, 1.0],
[37, 38, 1.0], [37, 44, 1.0], [37, 39, 1.0], [39, 40, 1.0], [40, 41, 1.0], [40, 82, 1.0],
[40, 83, 1.0], [41, 42, 1.0], [41, 43, 1.0], [41, 44, 1.0], [43, 84, 1.0], [44, 45, 1.0],
[44, 46, 1.0], [46, 47, 1.0], [47, 48, 2.0], [47, 49, 1.0], [47, 50, 1.0], [51, 52, 2.0],
[51, 85, 1.0], [52, 53, 1.0], [52, 86, 1.0], [53, 54, 1.0], [54, 87, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:86][c:52]1[c:53]([c:54]([c:3]([c:4]([c:5]1[C:6](=[C:7]([H:61])[C:8](=[O:9])[S:10][C:11]([H:62])([H:63])[C:12]([H:64])([H:65])[N:13]([H:66])[C:14](=[O:15])[C:16]([H:67])([H:68])[C:17]([H:69])([H:70])[N:18]([H:71])[C:19](=[O:20])[C@@:21]([H:22])([C:24]([C:25]([H:73])([H:74])[H:75])([C:26]([H:76])([H:77])[H:78])[C:27]([H:79])([H:80])[O:28][P:29](=[O:30])([O-:31])[O:32][P:33](=[O:34])([O-:35])[O:36][C:37]([H:81])([H:82])[C@@:38]2([C@@:45]([C@@:42]([C:41]([O:40]2)([H:83])[H:84])([H:43])[O:44][H:85])([H:46])[O:47][P:48](=[O:49])([O-:50])[O-:51])[H:39])[O:23][H:72])[H:60])[H:59])[O:2][C:1]([H:56])([H:57])[H:58])[O:55][H:88])[H:87]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-14.364154880171618, 5.792338275911014, 3.454276958308361, -16.818604059179187,
5.73979639162057, 2.162109859031233, -16.836524945740006, 5.682680184347195,
-0.4118725328012458, -14.756640048892733, 5.502012696518072, -2.001446388979029,
-15.0884572753023, 5.552968357819109, -4.662289608694973, -12.913832901993354,
5.456015929133197, -6.3489078283224964, -10.545328801134646, 4.842385773302043,
-5.576353752066379, -8.359150403357932, 4.9906382403125535, -7.249719236856764,
-8.277780436807026, 5.758111735062136, -9.453237335095709, -5.6029711991550855,
3.8675142815879506, -5.5818706030532566, -3.033975205616648, 5.158435965154179,
-7.482273939152845, -0.7122703236892207, 5.410451854821631, -5.76334715695937,
-1.016733889498686, 7.3036911439275665, -3.8009773377273075, 0.30771354536961615,
9.49796407159787, -3.915617506559568, 1.9204082175218533, 9.999760771353554,
-5.55982354291085, -0.3016721650939553, 11.418122856935137, -1.8624049589612515,
-2.132070466518278, 13.466879064099238, -2.801969326665287, -4.624059054957984,
12.403958595644989, -3.310739942935464, -6.27109882990028, 13.555623181905474,
-4.853335694534792, -5.678295911527257, 15.352911432441887, -6.270325279760277,
-8.994334682065038, 12.52940567286635, -4.877981508733737, -8.919844644551244,
10.460832174644242, -4.983931840775405, -10.220732231987183, 13.539119062283575,
-7.07101928480072, -10.560814467404283, 13.285544535754259, -2.4987364867192063,
-13.34431901011273, 12.606036625424979, -2.9992077276540403, -10.322267209470521,
16.137193167425046, -1.9904783417133132, -9.671074894450806, 11.858844742073641,
-0.12379003888064194, -9.8996842773899, 9.21245493103895, -0.4965320202803924,
-7.759640056617196, 7.261680575207807, 0.7671745862416075, -8.75308994398708,
4.6732864109192125, 0.1549072262964167, -5.213751261579302, 8.135322805011535,
-0.31814639151338736, -7.967927815383576, 8.092077008996743, 3.6683763610039035,
-7.721545847627929, 6.399200010242252, 6.470005011345175, -10.194820063293472,
5.032804071182595, 6.743871962919492, -5.188162843951864, 5.131171808451111,
6.467845288411108, -7.800378560539964, 8.824007083728553, 8.394787433398767,
-5.565556606404479, 9.85208494118992, 9.581077942191506, -6.032879127813577,
10.289171782007383, 12.390539413499551, -7.752880525402644, 11.414425162390625,
12.654898487477773, -6.375930553722628, 7.8713186465808835, 13.62562068069543,
-4.8168344728903145, 7.754574349838677, 15.834346584576627, -3.9802001520672663,
10.43127807009594, 16.470955587416913, -2.095415079028685, 10.476170247809463,
17.343969416661793, -5.782406662332976, 11.597564865829794, 18.070998135128676,
-3.829044248366004, 11.626004920895278, 13.78693911180718, -2.0149281882404164,
11.00041086494003, 12.967021465016298, -4.048200392650217, 14.263330217579892,
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.3 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 28847 | 489 | 431 | 3 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 3
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138556024, 138554598, 138554439}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 28991 | 537 | 231 | 11 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 11
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138554599, 138556702, 138558905, 138559719, 138560303, 138560387, 138560534,
138560539, 138560984, 138561585, 138562086}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29155 | 393 | 214 | 8 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 8
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138555828, 138556488, 138559293, 138560303, 138560981, 138561756, 138561773,
138562757}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29231 | 87 | 446 | 6 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 6
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138561760, 138557347, 138554439, 138562120, 138554599, 138557355}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29236 | 40 | 493 | 1 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138561527}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29239 | 27 | 501 | 3 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 3
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138561730, 138560539, 138561758}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29244 | 11 | 513 | 2 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138561761, 138558906}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29245 | 3 | 521 | 1 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138561799}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29245 | 2 | 523 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29245 | 2 | 523 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29245 | 1 | 523 | 1 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138556024}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29245 | 1 | 524 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29245 | 1 | 518 | 6 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Input Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 16 January 2025 09:53PM
Process ID: 166
Host: openff-qca-qm-jac-7c677569f6-8rnn9
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 64.0 GiB
Threads: 8
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 34, 1.0], [0, 35, 1.0], [0, 36, 1.0], [1, 2, 1.0], [1, 37, 1.0],
[1, 38, 1.0], [2, 3, 1.0], [2, 39, 1.0], [2, 40, 1.0], [3, 4, 1.0], [3, 41, 1.0],
[3, 42, 1.0], [4, 5, 1.0], [4, 43, 1.0], [4, 44, 1.0], [5, 6, 2.0], [5, 45, 1.0],
[6, 7, 1.0], [6, 46, 1.0], [7, 8, 2.0], [7, 47, 1.0], [8, 23, 1.0], [8, 9, 1.0],
[9, 10, 2.0], [9, 11, 1.0], [11, 12, 1.0], [11, 48, 1.0], [11, 49, 1.0], [12, 13, 1.0],
[12, 23, 1.0], [12, 50, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 51, 1.0], [14, 52, 1.0],
[15, 16, 1.0], [15, 53, 1.0], [15, 54, 1.0], [16, 17, 2.0], [16, 18, 1.0], [18, 19, 1.0],
[18, 55, 1.0], [19, 20, 1.0], [19, 56, 1.0], [19, 57, 1.0], [20, 21, 2.0], [20, 22, 1.0],
[22, 58, 1.0], [23, 24, 1.0], [23, 25, 1.0], [25, 26, 1.0], [25, 59, 1.0], [25, 60, 1.0],
[26, 27, 2.0], [26, 61, 1.0], [27, 28, 1.0], [27, 62, 1.0], [28, 29, 1.0], [28, 63, 1.0],
[28, 64, 1.0], [29, 30, 1.0], [29, 65, 1.0], [29, 66, 1.0], [30, 31, 1.0], [30, 67, 1.0],
[30, 68, 1.0], [31, 32, 2.0], [31, 33, 1.0], [33, 69, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:48]/[C:8](=[C:9]/1\\[C:10](=[O:11])[C:12]([C:13]([C@:24]1([H:25])[C:26]([H:60])([H:61])/[C:27](=[C:28](/[H:63])\\[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[C:31]([H:68])([H:69])[C:32](=[O:33])[O:34][H:70])/[H:62])([H:51])[S:14][C:15]([H:52])([H:53])[C:16]([H:54])([H:55])[C:17](=[O:18])[N:19]([H:56])[C:20]([H:57])([H:58])[C:21](=[O:22])[O:23][H:59])([H:49])[H:50])/[C:7](=[C:6](\\[H:46])/[C:5]([H:44])([H:45])[C:4]([H:42])([H:43])[C:3]([H:40])([H:41])[C:2]([H:38])([H:39])[C:1]([H:35])([H:36])[H:37])/[H:47]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-5.13075405, 13.09342013, 6.585829159999999, -2.79450368, 14.046406539999998, 5.20861737,
-1.0895757899999998, 11.86084122, 4.39184989, 1.29700427, 12.72252992, 2.99227752,
3.06944408, 10.59960038, 2.13341915, 1.83109513, 8.77142782, 0.35028776999999994,
1.5819583899999998, 6.295149159999999, 0.83052625, 0.39198061, 4.55169093, -0.89847182,
0.14127303, 2.08780859, -0.42637865, -0.95925203, 0.26883959, -2.26933666, -2.01437593,
0.85083252, -4.23581146, -0.64852939, -2.38614224, -1.3042415, 1.40678787, -2.03025655,
0.71312003, 1.48276183, -4.67068729, 2.90777089, 4.64274264, -4.1873169599999995, 4.09472349,
5.39151284, -6.15562278, 6.0771773499999995, 8.04624099, -5.81172026, 7.125135209999999,
9.4861674, -4.13459184, 6.418333789999999, 8.625237419999998, -7.6423302699999995,
8.91014187, 11.04841069, -7.77334899, 10.16029658, 12.81376274, -9.424820179999998,
8.65484098, 12.288240689999999, -10.4951999, 6.67747784, 15.11149505, -9.58136412,
9.78790244, 0.97868948, 0.62065035, 1.86507935, 2.69393104, 1.38382771, 2.5158987599999993,
-1.0123617, 0.7893838699999999, 3.95310072, -1.02629111, 3.1597118299999996, 5.51676233,
0.25616929, 3.59210989, 7.660879239999999, 1.97421315, 1.6893585999999998, 8.87480195,
4.72051631, 2.58966707, 9.12136586, 6.4840459, 0.65652348, 10.3588404, 9.18920274,
1.55217269, 10.597915329999998, 9.98561546, 3.6066480999999997, 9.89876194, 10.69814015,
-0.25150946, 11.62853709, -6.32509018, 14.683673859999999, 7.154120169999999, -6.25290418,
11.85024978, 5.37165594, -4.60890304, 12.04149657, 8.28880404, -3.38201024, 15.13954153,
3.55038574, -1.7686461, 15.332558959999998, 6.463625359999999, -0.57535506, 10.71714778,
6.04111701, -2.15554005, 10.61077031, 3.1262486699999994, 2.3629359699999997, 14.01529995,
4.21374643, 0.71746859, 13.832729779999998, 1.3385277, 3.8575534700000005, 9.62189342,
3.7803456799999995, 4.68355353, 11.450722869999998, 1.14927942, 1.12890855, 9.54949432,
-1.41818217, 2.29433677, 5.53034538, 2.59924523, -0.33075988, 5.296946879999999,
-2.6701534799999997, -2.4211712699999994, -3.13664952, -0.5757957, 0.03944921, -3.55749288,
-2.85704529, 3.3141048799999995, -2.04394345, -0.26292542, 4.79956953, -2.26759012,
4.87333199, 5.96326855, -4.3099713, 2.49620585, 4.02689336, -6.168282669999999,
7.637431029999999, 5.3406318, -8.03885834, 5.210002349999999, 7.28873019, -8.94572327,
9.35696077, 10.8364433, -8.59482918, 12.062874069999998, 11.88616189, -5.87318822,
10.32365368, 16.2833538, -10.65070362, 8.8287995, -0.76459934, -0.8235536599999999,
5.22768627, -2.8814254499999996, 0.58423971, 3.0853332499999997, -2.21451041, 4.66589529,
4.774344369999999, 0.09175846, 5.39966142, 8.6188667, 1.94618672, -0.02303383, 7.70648348,
1.26290685, 1.1294700399999997, 10.73983006, 5.42272576, 2.95012716, 7.203455389999999,
4.78924302, 4.40375602, 10.12104773, 6.53423941, -1.05436394, 9.19161586, 5.75264649,
0.14399968999999999, 12.22692501, 12.48851418, 0.20667409, 11.777043949999998],
'id': 123514139,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:48]/[C:8](=[C:9]/1\\[C:10](=[O:11])[C:12]([C:13]([C@:24]1([H:25])[C:26]([H:60])([H:61])/[C:27](=[C:28](/[H:63])\\[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[C:31]([H:68])([H:69])[C:32](=[O:33])[O:34][H:70])/[H:62])([H:51])[S:14][C:15]([H:52])([H:53])[C:16]([H:54])([H:55])[C:17](=[O:18])[N:19]([H:56])[C:20]([H:57])([H:58])[C:21](=[O:22])[O:23][H:59])([H:49])[H:50])/[C:7](=[C:6](\\[H:46])/[C:5]([H:44])([H:45])[C:4]([H:42])([H:43])[C:3]([H:40])([H:41])[C:2]([H:38])([H:39])[C:1]([H:35])([H:36])[H:37])/[H:47]',
'molecular_formula': 'C25H37NO6S',
'molecule_hash': 'b7c0948914ffeedf0102175bcfd38736010b7317'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'C25H37NO6S',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'S', 'C', 'C', 'C', 'O', 'N',
'C', 'C', 'O', 'O', 'C', 'H', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpo8zy7wea_psi_scratch/
gradient() will perform analytic gradient computation.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/qcdb/molecule.py", line 1645, in to_dict
validated_molrec = qcel.molparse.from_arrays(speclabel=False, verbose=0, domain='qm', **molrec)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 352, in from_arrays
processed = validate_and_fill_geometry(geom=geom, tooclose=tooclose, copy=copy)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcelemental/molparse/from_arrays.py", line 612, in validate_and_fill_geometry
raise ValidationError(
qcelemental.exceptions.ValidationError: Following atoms are too close: [(0, np.int64(1), np.float64(0.0)), (0, np.int64(2), np.float64(0.0)), (0, np.int64(3), np.float64(0.0)), (0, np.int64(4), np.float64(0.0)), (0, np.int64(5), np.float64(0.0)), (0, np.int64(6), np.float64(0.0)), (0, np.int64(7), np.float64(0.0)), (0, np.int64(8), np.float64(0.0)), (0, np.int64(9), np.float64(0.0)), (0, np.int64(10), np.float64(0.0)), (0, np.int64(11), np.float64(0.0)), (0, np.int64(12), np.float64(0.0)), (0, np.int64(13), np.float64(0.0)), (0, np.int64(14), np.float64(0.0)), (0, np.int64(15), np.float64(0.0)), (0, np.int64(16), np.float64(0.0)), (0, np.int64(17), np.float64(0.0)), (0, np.int64(18), np.float64(0.0)), (0, np.int64(19), np.float64(0.0)), (0, np.int64(20), np.float64(0.0)), (0, np.int64(21), np.float64(0.0)), (0, np.int64(22), np.float64(0.0)), (0, np.int64(23), np.float64(0.0)), (0, np.int64(24), np.float64(0.0)), (0, np.int64(25), np.float64(0.0)), (0, np.int64(26), np.float64(0.0)), (0, np.int64(27), np.float64(0.0)), (0, np.int64(28), np.float64(0.0)), (0, np.int64(29), np.float64(0.0)), (0, np.int64(30), np.float64(0.0)), (0, np.int64(31), np.float64(0.0)), (0, np.int64(32), np.float64(0.0)), (0, np.int64(33), np.float64(0.0)), (0, np.int64(34), np.float64(0.0)), (0, np.int64(35), np.float64(0.0)), (0, np.int64(36), np.float64(0.0)), (0, np.int64(37), np.float64(0.0)), (0, np.int64(38), np.float64(0.0)), (0, np.int64(39), np.float64(0.0)), (0, np.int64(40), np.float64(0.0)), (0, np.int64(41), np.float64(0.0)), (0, np.int64(42), np.float64(0.0)), (0, np.int64(43), np.float64(0.0)), (0, np.int64(44), np.float64(0.0)), (0, np.int64(45), np.float64(0.0)), (0, np.int64(46), np.float64(0.0)), (0, np.int64(47), np.float64(0.0)), (0, np.int64(48), np.float64(0.0)), (0, np.int64(49), np.float64(0.0)), (0, np.int64(50), np.float64(0.0)), (0, np.int64(51), np.float64(0.0)), (0, np.int64(52), np.float64(0.0)), (0, np.int64(53), np.float64(0.0)), (0, np.int64(54), np.float64(0.0)), (0, np.int64(55), np.float64(0.0)), (0, np.int64(56), np.float64(0.0)), (0, np.int64(57), np.float64(0.0)), (0, np.int64(58), np.float64(0.0)), (0, np.int64(59), np.float64(0.0)), (0, np.int64(60), np.float64(0.0)), (0, np.int64(61), np.float64(0.0)), (0, np.int64(62), np.float64(0.0)), (0, np.int64(63), np.float64(0.0)), (0, np.int64(64), np.float64(0.0)), (0, np.int64(65), np.float64(0.0)), (0, np.int64(66), np.float64(0.0)), (0, np.int64(67), np.float64(0.0)), (0, np.int64(68), np.float64(0.0)), (0, np.int64(69), np.float64(0.0)), (1, np.int64(2), np.float64(0.0)), (1, np.int64(3), np.float64(0.0)), (1, np.int64(4), np.float64(0.0)), (1, np.int64(5), np.float64(0.0)), (1, np.int64(6), np.float64(0.0)), (1, np.int64(7), np.float64(0.0)), (1, np.int64(8), np.float64(0.0)), (1, np.int64(9), np.float64(0.0)), (1, np.int64(10), np.float64(0.0)), (1, np.int64(11), np.float64(0.0)), (1, np.int64(12), np.float64(0.0)), (1, np.int64(13), np.float64(0.0)), (1, np.int64(14), 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np.int64(44), np.float64(0.0)), (22, np.int64(45), np.float64(0.0)), (22, np.int64(46), np.float64(0.0)), (22, np.int64(47), np.float64(0.0)), (22, np.int64(48), np.float64(0.0)), (22, np.int64(49), np.f
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29245 | 1 | 524 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29245 | 0 | 524 | 1 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138554598}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29245 | 0 | 525 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 29245 | 0 | 525 | 0 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.54.0 |
| openff.toolkit | 0.16.7 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.4 |
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README.mddescribing the dataset see here for examplesdataset*.json; may feature a compression extension, such as.bz2README.md