Add LIPID MAPS fragment optimization dataset #394

ntBre · 2024-10-09T15:07:32Z

New Submission Checklist

Created a new folder in the submissions directory containing the dataset
Added README.md describing the dataset see here for examples
All files used to produce the dataset are included with a description
Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
A PDF depicting the molecules is attached, in the case of torsiondrives this should include the highlighting of the central bond, this can be done automatically using qcsubmit.
QCSubmit validation passed
Made a new dataset entry in the mapping table in repository README.md
Ready to submit!

openff-dangerbot · 2024-10-09T15:11:52Z

QCSubmit Validation Report

	submissions/2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0/dataset.json.bz2
Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	OptimizationDataset
Elements	I ,Br ,O ,H ,P ,C ,N ,Cl ,F ,S
Valid Cmiles	🔥
Connected Dihedrals	🔥
No Linear Torsions	🔥
No Molecular Complexes	🔥
Valid Constraints	🔥
Complete Metatdata	🔥

QC Specification Report

	submissions/2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0/dataset.json.bz2/default
Specification Name	default
Method	B3LYP-D3BJ
Basis	DZVP
Wavefunction Protocol	none
Implicit Solvent
Keywords	{}
Validated	🔥
Valid SCF Properties	🔥
Full Basis Coverage	🔥

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.5
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.09.1

openff-dangerbot · 2024-10-09T15:27:18Z

QCSubmit Validation Report

	submissions/2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0/dataset.json.bz2
Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	OptimizationDataset
Elements	I ,Br ,O ,H ,P ,C ,N ,Cl ,F ,S
Valid Cmiles	🔥
Connected Dihedrals	🔥
No Linear Torsions	🔥
No Molecular Complexes	🔥
Valid Constraints	🔥
Complete Metatdata	🔥

QC Specification Report

	submissions/2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0/dataset.json.bz2/default
Specification Name	default
Method	B3LYP-D3BJ
Basis	DZVP
Wavefunction Protocol	none
Implicit Solvent
Keywords	{}
Validated	🔥
Valid SCF Properties	🔥
Full Basis Coverage	🔥

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.53.0
openff.toolkit	0.16.5
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.09.1

lilyminium · 2024-10-13T08:49:56Z

submissions/2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0/README.md

+* Purpose: Improve training coverage in Sage
+* Name: OpenFF Lipid Optimization Training Supplement v1.0
+* Number of unique molecules: 3971
+* Number of filtered molecules: 32


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?

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.

Thanks Brent!

lilyminium

Thanks Brent, this LGTM!

openff-dangerbot · 2024-10-15T02:01:15Z

Lifecycle - QCSubmit Submission Report : SUCCESS


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-15 02:01 UTC

Response from public QCArchive:

None

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

openff-dangerbot · 2024-10-15T02:01:16Z

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot · 2024-10-15T12:05:41Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-15 12:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-16T12:05:11Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-16 12:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-17T12:05:00Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-17 12:04 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-18T12:05:48Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-18 12:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-19T12:05:38Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-19 12:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-19T23:48:40Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-19 23:48 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-20T12:05:41Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-20 12:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-21T12:11:07Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-21 12:11 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-22T12:05:12Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-22 12:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-23T12:04:54Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-23 12:04 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-23T17:38:20Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-23 17:38 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-23T18:06:19Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-23 18:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-24T06:49:48Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-24 06:49 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-24T12:06:09Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-24 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-25T03:22:28Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-25 03:22 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2024-10-25T12:05:41Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-25 12:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

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

openff-dangerbot · 2025-02-11T12:05:52Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-11 12:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29463	144	160	3	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138553249, 138549740}
-------------------------------------
-------------------------------------
count : 1

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in
--- 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

openff-dangerbot · 2025-02-12T12:07:14Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-12 12:07 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29538	154	73	5	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138549738, 138549742, 138554415}
-------------------------------------
-------------------------------------
count : 2

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", l
--- 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	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-13T12:06:46Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-13 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29558	43	166	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138553249, 138550074, 138549738}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-14T12:05:45Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-14 12:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29575	42	148	5	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 4

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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138549738, 138550074, 138549742, 138554415}
-------------------------------------
-------------------------------------
count : 1

JSONDecodeError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 397, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 339, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 603, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 114, in reraise
raise v
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 138, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 46, in qcengine_conda_app
return run_conda_subprocess(conda_env_name, cmd, executor_config.scratch_directory, {})
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/helpers.py", line 77, in run_conda_subprocess
ret = json.loads(proc_result.stdout)
File "/opt/conda/envs/qcfractal/lib/python3.10/json/__init__.py", line 346, in loads
return _default_decoder.decode(s)
File "/opt/conda/envs/qcfractal/lib/python3.10/json/decoder.py", line 337, in decode
obj, end = self.raw_decode(s, idx=_w(s, 0).end())
File "/opt/conda/envs/qcfractal/lib/python3.10/json/decoder.py", line 355, in raw_decode
raise JSONDecodeError("Expecting value", s, err.value) from None
json.decoder.JSONDecodeError: Expecting value: line 2 column 1 (char 1)


ids :
{138553249}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-14T21:30:06Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-14 21:29 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29581	46	143	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	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-15T12:06:02Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-15 12:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29589	44	134	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138549738, 138550074, 138556702}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-16T12:06:18Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-16 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29606	47	114	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138549738, 138549742, 138558098}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-17T12:06:56Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-17 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29626	66	74	4	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138553249, 138550074, 138549738}
-------------------------------------
-------------------------------------
count : 1

unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", l
--- 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	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-18T00:00:39Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-18 00:00 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29637	63	69	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1034, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 311, 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 1894, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1876, 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, 17 February 2025 04:33PM

Process ID: 4096
Host:       openff-qca-jac-pyddx-900-5d6db5f556-n7c48
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     120.0 GiB
Threads:    12

==> 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': [-13.868354883758277, 5.345691499541675, 3.436189734835884, -16.431368786124374,
5.596241372067204, 2.400430264471901, -16.68151752330519, 5.8531327909870114,
-0.15235386629896802, -14.774558564315036, 5.6187987816496845, -1.9367087445124096,
-15.3045155336088, 6.006857398033447, -4.53946696129633, -13.334322117045454,
5.851059066138535, -6.452945973271305, -10.967305939165998, 4.961420968454324,
-5.9981330015135175, -8.965844606561362, 5.041033755234333, -7.884162519560365,
-9.041778756077445, 5.9965003373785075, -10.01230980473568, -6.169737824090316,
3.513810911806693, -6.629344063184097, -3.67451761715108, 4.858838164163449,
-8.593470453215092, -1.2351104160137194, 4.894282270963429, -7.025244420725922,
-1.339139033083709, 6.619974803519655, -4.8954001033443335, 0.19693257865637942,
8.666663097137384, -4.776232300596966, 1.8427096968758345, 9.135048594277531,
-6.398113170683903, -0.19926649845804273, 10.393282164924814, -2.508798669765419,
-1.8574749204936334, 12.681610921720239, -3.1593570549648415, -4.468887754773607,
11.911500703889317, -3.6004229643977776, -6.1311452163120075, 13.449160583142339,
-4.716971791303159, -5.518636116567146, 15.497242603492737, -5.743505736600461,
-8.940269060295412, 12.679009169388465, -4.714921151933051, -9.12619915476467,
10.665838300595297, -5.145535835871441, -10.129400813603825, 14.10914737774169,
-6.679864776511495, -10.271361689296583, 13.183459544978737, -2.123883722685404,
-13.116890193279078, 12.680250320172583, -2.47803490359581, -9.854549299275094,
15.93082592302659, -1.2790373320499242, -9.269540731808162, 11.417265925249906,
-0.037561101238186144, -9.642166116228628, 8.853702791768391, -0.7533464641151737,
-7.56714578867724, 6.642517433514901, 0.1412612732784463, -8.821858318812822,
4.193570966799615, -0.5619212102736524, -5.071883208883478, 7.390891202347729,
-1.1362088289346783, -7.425782317891016, 7.2343646512349, 3.1036225462416676,
-6.978319414960507, 5.252669687773584, 5.694265384634059, -9.565166068862876,
4.235054591238687, 6.285624474863327, -4.7134740232947685, 3.6545810061890127,
5.148096826396481, -6.151284138594811, 7.435985803704468, 7.740784074771668,
-8.015177242795392, 8.764483079526622, 9.206531815692646, -7.603024089841359,
8.521008008661289, 12.062502310756624, -9.26681683327639, 9.361611170057593,
12.980759558293082, -7.482843860397482, 5.889704482949359, 12.75320116015784,
-5.143702623755397, 5.459600731061503, 14.046725609002934, -4.431667288922494,
7.94401072196318, 15.308451368906582, -2.382655342376593, 8.11181058445268,
15.61983771641958, -5.768389185228793, 8.184253770758266, 17.61650427778615,
-5.265436546217923, 9.85529153786503, 13.229584215057928, -3.7257254939901707,
9.950382735004574, 11.835566340928452, -5.9541926810216, 12.29865719977193,
14.03417555923001, -3.9458949200821114, 14.047105669799047, 15.975308581492271,
-4.352901544769386, 12.77533124979868, 18.608129516767544, -5.037115660527226,
16.715161630322662, 15.79339403302628, -1.2778686500385295, 13.640010584538834,
14.917015247009628, -17.78897118118742, 6.628516715600843, -5.261810936223758,
-19.719779993416942, 6.837205608591544, -3.4634031233600453, -19.174653701679844,
6.450797616284937, -0.921347215319215, -21.01933281538185, 6.680808477488604,
0.9085800232816863, -14.082510714152074, 5.176076096694313, 5.469128860192589,
-12.760381460957058, 7.017718733579861, 2.969156313066145, -12.924731647283549,
3.678656414034174, 2.6858042229186436, -12.853343350676083, 5.231600628822605,
-1.3225440669777155, -13.789310890445574, 6.540309165087236, -8.3413622573203,
-10.415718683147306, 4.282758756165094, -4.133232861494058, -4.231037872980434,
6.77308411372713, -9.131714864994764, -3.39851239311903, 3.7441458558849323,
-10.317739946475218, 0.34417419781435604, 5.503575013048707, -8.209334352820306,
-0.8243739164967977, 2.975319470671637, -6.344949991217246, -2.7655291431268822,
6.452789607628017, -3.559460130546294, -1.0356483647600985, 9.36975044281526,
-0.9217097435918389, 1.6663724744004462, 11.09217738198474, -1.9572032251413634,
-1.1466491110195247, 13.664606744421219, -4.831725227003174, -1.7875087170086819,
14.020569734547491, -1.573477383953042, -5.0395069553297205, 10.243276277077552,
-2.7081021018715488, -8.864649758786147, 15.419098516727972, -7.036792845205849,
-14.122467332141117, 13.035419562861533, -0.699876928528376, -13.453591827540102,
10.714523394072351, -3.006732835155371, -13.89855050045668, 13.90600164825199,
-3.9469780747974474, -10.891137655855067, 16.307792730848668, 0.47453791744967966,
-10.531455531844117, 17.242983819825284, -2.7296389895596658, -7.855750571423321,
16.338458920834555, -0.9321140982507449, -10.312955823579012, 11.785715035853542,
1.7186584404262333, -7.277730599143688, 11.7999240777996, 0.3701028593401588,
-7.92582551536664, 10.775982568809113, 8.70437891067087, -9.887488551059848,
8.022396768620144, 8.737188828400999, -5.445736531028111, 3.955503499994068,
15.441609811655466, -3.6906747721041757, 4.858417937168775, 12.682198192511274,
-5.355724094420082, 9.975579806253739, 18.214960656500285, -18.202665463869312,
6.974685996791359, -7.247143729076917, -21.640117601291056, 7.334914091818168,
-4.00424943423711, -20.108982806994618, 6.449301668535084, 2.5009552538657407],
'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': '0.29.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmprybs2sky_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-jac-pyddx-900-5d6db5f556-n7c48
*** at Mon Feb 17 16:33:59 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
12 Threads, 122880 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = -4, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C          -13.868354883758     5.345691499542     3.436189734836    12.000000000000
O          -16.431368786124     5.596241372067     2.400430264472    15.994914619570
C          -16.681517523305     5.853132790987    -0.152353866299    12.000000000000
C          -14.774558564315     5.618798781650    -1.936708744512    12.000000000000
C          -15.304515533609     6.006857398033    -4.539466961296    12.000000000000
C          -13.334322117045     5.851059066139    -6.452945973271    12.000000000000
C          -10.967305939166     4.961420968454    -5.998133001514    12.000000000000
C           -8.965844606561     5.041033755234    -7.884162519560    12.000000000000
O           -9.041778756077     5.996500337379   -10.012309804736    15.994914619570
S           -6.169737824090     3.513810911807    -6.629344063184    31.972071174400
C           -3.674517617151     4.858838164163    -8.593470453215    12.000000000000
C           -1.235110416014     4.894282270963    -7.025244420726    12.000000000000
N           -1.339139033084     6.619974803520    -4.895400103344    14.003074004430
C            0.196932578656     8.666663097137    -4.776232300597    12.000000000000
O            1.842709696876     9.135048594278    -6.398113170684    15.994914619570
C           -0.199266498458    10.393282164925    -2.508798669765    12.000000000000
C           -1.857474920494    12.681610921720    -3.159357054965    12.000000000000
N           -4.468887754774    11.911500703889    -3.600422964398    14.003074004430
C           -6.131145216312    13.449160583142    -4.716971791303    12.000000000000
O           -5.518636116567    15.497242603493    -5.743505736600    15.994914619570
C           -8.940269060295    12.679009169388    -4.714921151933    12.000000000000
H           -9.126199154765    10.665838300595    -5.145535835871     1.007825032230
O          -10.129400813604    14.109147377742    -6.679864776511    15.994914619570
C          -10.271361689297    13.183459544979    -2.123883722685    12.000000000000
C          -13.116890193279    12.680250320173    -2.478034903596    12.000000000000
C           -9.854549299275    15.930825923027    -1.279037332050    12.000000000000
C           -9.269540731808    11.417265925250    -0.037561101238    12.000000000000
O           -9.642166116229     8.853702791768    -0.753346464115    15.994914619570
P           -7.567145788677     6.642517433515     0.141261273278    30.973761998420
O           -8.821858318813     4.193570966800    -0.561921210274    15.994914619570
O           -5.071883208883     7.390891202348    -1.136208828935    15.994914619570
O           -7.425782317891     7.234364651235     3.103622546242    15.994914619570
P           -6.978319414961     5.252669687774     5.694265384634    30.973761998420
O           -9.565166068863     4.235054591239     6.285624474863    15.994914619570
O           -4.713474023295     3.654581006189     5.148096826396    15.994914619570
O           -6.151284138595     7.435985803704     7.740784074772    15.994914619570
C           -8.015177242795     8.764483079527     9.206531815693    12.000000000000
C           -7.603024089841     8.521008008661    12.062502310757    12.000000000000
H           -9.266816833276     9.361611170058    12.980759558293     1.007825032230
O           -7.482843860397     5.889704482949    12.753201160158    15.994914619570
C           -5.143702623755     5.459600731062    14.046725609003    12.000000000000
C           -4.431667288922     7.944010721963    15.308451368907    12.000000000000
H           -2.382655342377     8.111810584453    15.619837716420     1.007825032230
O           -5.768389185229     8.184253770758    17.616504277786    15.994914619570
C           -5.265436546218     9.855291537865    13.229584215058    12.000000000000
H           -3.725725493990     9.950382735005    11.835566340928     1.007825032230
O           -5.954192681022    12.298657199772    14.034175559230    15.994914619570
P           -3.945894920082    14.047105669799    15.975308581492    30.973761998420
O           -4.352901544769    12.775331249799    18.608129516768    15.994914619570
O           -5.037115660527    16.715161630323    15.793394033026    15.994914619570
O           -1.277868650039    13.640010584539    14.917015247010    15.994914619570
C          -17.788971181187     6.628516715601    -5.261810936224    12.000000000000
C          -19.719779993417     6.837205608592    -3.463403123360    12.000000000000
C          -19.174653701680     6.450797616285    -0.921347215319    12.000000000000
O          -21.019332815382     6.680808477489     0.908580023282    15.994914619570
H          -14.082510714152     5.176076096694     5.469128860193     1.007825032230
H          -12.760381460957     7.017718733580     2.969156313066     1.007825032230
H          -12.924731647284     3.678656414034     2.685804222919     1.007825032230
H          -12.853343350676     5.231600628823    -1.322544066978     1.007825032230
H          -13.789310890446     6.540309165087    -8.341362257320     1.007825032230
H          -10.415718683147     4.282758756165    -4.133232861494     1.007825032230
H           -4.231037872980     6.773084113727    -9.131714864995     1.007825032230
H           -3.398512393119     3.744145855885   -10.317739946475     1.007825032230
H            0.344174197814     5.503575013049    -8.209334352820     1.007825032230
H           -0.824373916497     2.975319470672    -6.344949991217     1.007825032230
H           -2.765529143127     6.452789607628    -3.559460130546     1.007825032230
H           -1.035648364760     9.369750442815    -0.921709743592     1.007825032230
H            1.666372474400    11.092177381985    -1.957203225141     1.007825032230
H           -1.146649111020    13.664606744421    -4.831725227003     1.007825032230
H           -1.787508717009    14.020569734547    -1.573477383953     1.007825032230
H           -5.039506955330    10.243276277078    -2.708102101872     1.007825032230
H           -8.864649758786    15.419098516728    -7.036792845206     1.007825032230
H          -14.122467332141    13.035419562862    -0.699876928528     1.007825032230
H          -13.453591827540    10.714523394072    -3.006732835155     1.007825032230
H          -13.898550500457    13.906001648252    -3.946978074797     1.007825032230
H          -10.891137655855    16.307792730849     0.474537917450     1.007825032230
H          -10.531455531844    17.242983819825    -2.729638989560     1.007825032230
H           -7.855750571423    16.338458920835    -0.932114098251     1.007825032230
H          -10.312955823579    11.785715035854     1.718658440426     1.007825032230
H           -7.277730599144    11.799924077800     0.370102859340     1.007825032230
H           -7.925825515367    10.775982568809     8.704378910671     1.007825032230
H           -9.887488551060     8.022396768620     8.737188828401     1.007825032230
H           -5.445736531028     3.955503499994    15.441609811655     1.007825032230
H           -3.690674772104     4.858417937169    12.682198192511     1.007825032230
H           -5.355724094420     9.975579806254    18.214960656500     1.007825032230
H          -18.202665463869     6.974685996791    -7.247143729077     1.007825032230
H          -21.640117601291     7.334914091818    -4.004249434237     1.007825032230
H          -20.108982806995     6.449301668535     2.500955253866     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.00083  B =      0.00042  C =      0.00033 [cm^-1]
Rotational constants: A =     24.86662  B =     12.60944  C =      9.94653 [MHz]
Nuclear repulsion = 8667.033909853822479

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 7.0.0
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           =        1770958
Total Blocks           =          12238
Max Points             =            256
Max Functions          =            423
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 12.269 GiB; user supplied 77.634 GiB.
Using in-core AOs.

==> MemDFJK: Density-Fitted J/K Matrices <==

J tasked:                   Yes
K tasked:                   Yes
wK tasked:                   No
OpenMP threads:              12
Memory [MiB]:             79497
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):      47.8673
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 12.366 [GiB].

Minimum eigenvalue in the overlap matrix is 2.9430728396E-04.
Reciprocal condition number of the overlap matrix is 4.1437264276E-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: -3972.79392974340135   -3.97279e+03   0.00000e+00
@DF-RKS iter   1: -3970.85112399886793    1.94281e+00   3.51037e-03 ADIIS/DIIS
@DF-RKS iter   2: -3945.63711095357667    2.52140e+01   6.30314e-03 ADIIS/DIIS
@DF-RKS iter   3: -3817.35214308803597    1.28285e+02   1.15565e-02 ADIIS/DIIS
@DF-RKS iter   4: -3960.56133488397109   -1.43209e+02   3.89886e-03 ADIIS/DIIS
@DF-RKS iter   5: -3974.40942124944013   -1.38481e+01   1.01312e-03 ADIIS/DIIS
@DF-RKS iter   6: -3974.53337319165030   -1.23952e-01   7.59226e-04 ADIIS/DIIS
@DF-RKS iter   7: -3974.69455115317533   -1.61178e-01   3.56374e-04 ADIIS/DIIS
@DF-RKS iter   8: -3974.71946576678647   -2.49146e-02   2.62415e-04 ADIIS/DIIS
@DF-RKS iter   9: -3974.74256621982613   -2.31005e-02   1.24542e-04 ADIIS/DIIS
@DF-RKS iter  10: -3973.91811794897740    8.24448e-01   9.40327e-04 ADIIS/DIIS
@DF-RKS iter  11: -3973.94431424708318   -2.61963e-02   9.04909e-04 ADIIS/DIIS
@DF-RKS iter  12: -3974.74182494557408   -7.97511e-01   1.28773e-04 ADIIS/DIIS
@DF-RKS iter  13: -3974.74527830250008   -3.45336e-03   8.31682e-05 DIIS
@DF-RKS iter  14: -3973.94424665162751    8.01032e-01   9.05055e-04 ADIIS/DIIS
@DF-RKS iter  15: -3973.94260684627307    1.63981e-03   9.07080e-04 ADIIS/DIIS
@DF-RKS iter  16: -3973.95652601391475   -1.39192e-02   8.88061e-04 ADIIS/DIIS
@DF-RKS iter  17: -3973.96415571606758   -7.62970e-03   8.77788e-04 ADIIS/DIIS
@DF-RKS iter  18: -3974.74337084712579   -7.79215e-01   1.09252e-04 ADIIS/DIIS
@DF-RKS iter  19: -3974.74388914939618   -5.18302e-04   1.02756e-04 ADIIS/DIIS
@DF-RKS iter  20: -3974.74441698025976   -5.27831e-04   9.56407e-05 DIIS
@DF-RKS iter  21: -3974.74502201990617   -6.05040e-04   8.77732e-05 DIIS
@DF-RKS iter  22: -3973.95042490961760    7.94597e-01   8.94584e-04 ADIIS/DIIS
@DF-RKS iter  23: -3973.95140569140540   -9.80782e-04   8.93761e-04 ADIIS/DIIS
@DF-RKS iter  24: -3973.95176382668069   -3.58135e-04   8.93341e-04 ADIIS/DIIS
@DF-RKS iter  25: -3973.95072811820319    1.03571e-03   8.94700e-04 ADIIS/DIIS
@DF-RKS iter  26: -3973.94362486134014    7.10326e-03   9.04065e-04 ADIIS/DIIS
@DF-RKS iter  27: -3973.93624756340932    7.37730e-03   9.13855e-04 ADIIS/DIIS
@DF-RKS iter  28: -3973.93961203372419   -3.36447e-03   9.09292e-04 ADIIS/DIIS
@DF-RKS iter  29: -3973.94261670738751   -3.00467e-03   9.05256e-04 ADIIS/DIIS
@DF-RKS iter  30: -3974.74530089695736   -8.02684e-01   8.17943e-05 DIIS
@DF-RKS iter  31: -3973.96197439377056    7.83327e-01   8.81037e-04 ADIIS/DIIS
@DF-RKS iter  32: -3974.74496782194137   -7.82993e-01   8.97027e-05 DIIS
@DF-RKS iter  33: -3974.74519249423383   -2.24672e-04   8.46147e-05 DIIS
@DF-RKS iter  34: -3974.74543584369667   -2.43349e-04   8.11821e-05 DIIS
@DF-RKS iter  35: -3973.95062061731733    7.94815e-01   9.05069e-04 ADIIS/DIIS
@DF-RKS iter  36: -3973.93546219352265    1.51584e-02   9.22220e-04 ADIIS/DIIS
@DF-RKS iter  37: -3973.90592123327542    2.95410e-02   9.56670e-04 ADIIS/DIIS
@DF-RKS iter  38: -3973.90828448011689   -2.36325e-03   9.53915e-04 ADIIS/DIIS
@DF-RKS iter  39: -3973.90911824258365   -8.33762e-04   9.52904e-04 ADIIS/DIIS
@DF-RKS iter  40: -3973.91035168575718   -1.23344e-03   9.51185e-04 ADIIS/DIIS
@DF-RKS iter  41: -3973.95717593404606   -4.68242e-02   8.90930e-04 ADIIS/DIIS
@DF-RKS iter  42: -3974.07010281258817   -1.12927e-01   8.89021e-04 ADIIS/DIIS
@DF-RKS iter  43: -3973.95721179694556    1.12891e-01   8.90668e-04 ADIIS/DIIS
@DF-RKS iter  44: -3973.95401448387747    3.19731e-03   8.91890e-04 ADIIS/DIIS
@DF-RKS iter  45: -3971.88612385079523    2.06789e+00   1.78513e-03 ADIIS/DIIS
@DF-RKS iter  46: -3974.49046918001659   -2.60435e+00   8.25605e-04 ADIIS/DIIS
@DF-RKS iter  47: -3974.57987704761126   -8.94079e-02   6.46401e-04 ADIIS/DIIS
@DF-RKS iter  48: -3974.63157744884165   -5.17004e-02   5.41771e-04 ADIIS/DIIS
@DF-RKS iter  49: -3974.68577770956608   -5.42003e-02   3.95851e-04 ADIIS/DIIS
@DF-RKS iter  50: -3974.74143867876819   -5.56610e-02   1.29552e-04 ADIIS/DIIS
@DF-RKS iter  51: -3973.93490933090970    8.06529e-01   9.16789e-04 ADIIS/DIIS
@DF-RKS iter  52: -3973.92274724008303    1.21621e-02   9.32816e-04 ADIIS/DIIS
@DF-RKS iter  53: -3973.91996575953317    2.78148e-03   9.35806e-04 ADIIS/DIIS
@DF-RKS iter  54: -3973.92602695148389   -6.06119e-03   9.28173e-04 ADIIS/DIIS
@DF-RKS iter  55: -3973.93392380688738   -7.89686e-03   9.17903e-04 ADIIS/DIIS
@DF-RKS iter  56: -3973.93874054283333   -4.81674e-03   9.11648e-04 ADIIS/DIIS
@DF-RKS iter  57: -3973.93510906725351    3.63148e-03   9.17741e-04 ADIIS/DIIS
@DF-RKS iter  58: -3974.74350145002472   -8.08392e-01   1.13036e-04 ADIIS/DIIS
@DF-RKS iter  59: -3973.95756435614612    7.85937e-01   8.88794e-04 ADIIS/DIIS
@DF-RKS iter  60: -3974.74288709813300   -7.85323e-01   1.13840e-04 ADIIS/DIIS
@DF-RKS iter  61: -3974.74352957994643   -6.42482e-04   1.05490e-04 ADIIS/DIIS
@DF-RKS iter  62: -3974.74444190550867   -9.12326e-04   9.59248e-05 DIIS
@DF-RKS iter  63: -3973.95638483641869    7.88057e-01   8.87339e-04 ADIIS/DIIS
@DF-RKS iter  64: -3973.94988795080644    6.49689e-03   8.97555e-04 ADIIS/DIIS
@DF-RKS iter  65: -3973.93616272939880    1.37252e-02   9.15336e-04 ADIIS/DIIS
@DF-RKS iter  66: -3973.94355724611205   -7.39452e-03   9.05762e-04 ADIIS/DIIS
@DF-RKS iter  67: -3973.94903010310418   -5.47286e-03   8.99477e-04 ADIIS/DIIS
@DF-RKS iter  68: -3973.95326611234850   -4.23601e-03   8.92596e-04 ADIIS/DIIS
@DF-RKS iter  69: -3973.95514404970072   -1.87794e-03   8.90441e-04 ADIIS/DIIS
@DF-RKS iter  70: -3973.95470860627711    4.35443e-04   8.91369e-04 ADIIS/DIIS
@DF-RKS iter  71: -3974.74453033115242   -7.89822e-01   9.33757e-05 DIIS
@DF-RKS iter  72: -3974.74477601036142   -2.45679e-04   9.09238e-05 DIIS
@DF-RKS iter  73: -3974.74505553353947   -2.79523e-04   8.66820e-05 DIIS
@DF-RKS iter  74: -3973.96216406217491    7.82891e-01   8.80877e-04 ADIIS/DIIS
@DF-RKS iter  75: -3974.74559278016068   -7.83429e-01   7.85441e-05 DIIS
@DF-RKS iter  76: -3973.92996142398670    8.15631e-01   9.23197e-04 ADIIS/DIIS
@DF-RKS iter  77: -3973.92274735862020    7.21407e-03   9.32861e-04 ADIIS/DIIS
@DF-RKS iter  78: -3973.92147223796155    1.27512e-03   9.34639e-04 ADIIS/DIIS
@DF-RKS iter  79: -3973.92227212721764   -7.99889e-04   9.33221e-04 ADIIS/DIIS
@DF-RKS iter  80: -3973.91958781947369    2.68431e-03   9.37476e-04 ADIIS/DIIS
@DF-RKS iter  81: -3973.93488113729654   -1.52933e-02   9.16672e-04 ADIIS/DIIS
@DF-RKS iter  82: -3973.95173301169825   -1.68519e-02   8.94319e-04 ADIIS/DIIS
@DF-RKS iter  83: -3973.95352691804965   -1.79391e-03   8.92592e-04 ADIIS/DIIS
@DF-RKS iter  84: -3973.94942570286366    4.10122e-03   8.97784e-04 ADIIS/DIIS
@DF-RKS iter  85: -3973.97370110193015   -2.42754e-02   8.82066e-04 ADIIS/DIIS
@DF-RKS iter  86: -3966.94283068663708    7.03087e+00   2.89206e-03 ADIIS/DIIS
@DF-RKS iter  87: -3974.41393821501697   -7.47111e+00   9.82158e-04 ADIIS/DIIS
@DF-RKS iter  88: -3974.58645288072421   -1.72515e-01   6.42002e-04 ADIIS/DIIS
@DF-RKS iter  89: -3974.64578788250219   -5.93350e-02   5.05421e-04 ADIIS/DIIS
@DF-RKS iter  90: -3974.69169267230109   -4.59048e-02   3.79594e-04 ADIIS/DIIS
@DF-RKS iter  91: -3974.73234170662363   -4.06490e-02   2.02762e-04 ADIIS/DIIS
@DF-RKS iter  92: -3973.93980358776435    7.92538e-01   9.10909e-04 ADIIS/DIIS
@DF-RKS iter  93: -3973.92176373804614    1.80398e-02   9.33756e-04 ADIIS/DIIS
@DF-RKS iter  94: -3973.92471559323258   -2.95186e-03   9.29691e-04 ADIIS/DIIS
@DF-RKS iter  95: -3973.94509030111567   -2.03747e-02   9.03336e-04 ADIIS/DIIS
@DF-RKS iter  96: -3973.95439690276362   -9.30660e-03   8.90579e-04 ADIIS/DIIS
@DF-RKS iter  97: -3973.93346853136563    2.09284e-02   9.17780e-04 ADIIS/DIIS
@DF-RKS iter  98: -3974.74404028797790   -8.10572e-01   9.93751e-05 DIIS
@DF-RKS iter  99: -3973.93425918081630    8.09781e-01   9.17122e-04 ADIIS/DIIS
@DF-RKS iter 100: -3973.96154290338700   -2.72837e-02   8.78008e-04 ADIIS/DIIS
@DF-RKS iter 101: -3974.74465010449103   -7.83107e-01   9.32682e-05 DIIS
@DF-RKS iter 102: -3974.74475734691214   -1.07242e-04   9.07485e-05 DIIS
@DF-RKS iter 103: -3974.74496083827989   -2.03491e-04   8.76769e-05 DIIS
@DF-RKS iter 104: -3974.74416805907458    7.92779e-04   9.85954e-05 DIIS
@DF-RKS iter 105: -3974.74455900849307   -3.90949e-04   9.39881e-05 DIIS
@DF-RKS iter 106: -3973.94352356096397    8.01035e-01   9.04952e-04 ADIIS/DIIS
@DF-RKS iter 107: -3973.93197032539410    1.15532e-02   9.19756e-04 ADIIS/DIIS
@DF-RKS iter 108: -3973.93993066509256   -7.96034e-03   9.12011e-04 ADIIS/DIIS
@DF-RKS iter 109: -3973.92038471005844    1.95460e-02   9.35394e-04 ADIIS/DIIS
@DF-RKS iter 110: -3973.94823975387908   -2.78550e-02   8.99501e-04 ADIIS/DIIS
@DF-RKS iter 111: -3973.94972580286822   -1.48605e-03   8.98177e-04 ADIIS/DIIS
@DF-RKS iter 112: -3973.95613227705371   -6.40647e-03   8.87685e-04 ADIIS/DIIS
@DF-RKS iter 113: -3973.96075312605035   -4.62085e-03   8.81753e-04 ADIIS/DIIS
@DF-RKS iter 114: -3974.74504928555098   -7.84296e-01   8.62912e-05 DIIS
@DF-RKS iter 115: -3974.74499216924096    5.71163e-05   8.76319e-05 DIIS
@DF-RKS iter 116: -3974.74511469010895   -1.22521e-04   8.54357e-05 DIIS
@DF-RKS iter 117: -3974.74564096717450   -5.26277e-04   7.80733e-05 DIIS
@DF-RKS iter 118: -3973.94886431988334    7.96777e-01   8.98222e-04 ADIIS/DIIS
@DF-RKS iter 119: -3973.95319890351720   -4.33458e-03   8.94568e-04 ADIIS/DIIS
@DF-RKS iter 120: -3973.94408047543993    9.11843e-03   9.05403e-04 ADIIS/DIIS
@DF-RKS iter 121: -3973.94341627662334    6.64199e-04   9.05914e-04 ADIIS/DIIS
@DF-RKS iter 122: -3973.94313633347974    2.79943e-04   9.06086e-04 ADIIS/DIIS
@DF-RKS iter 123: -3973.94815696047181   -5.02063e-03   8.99565e-04 ADIIS/DIIS
@DF-RKS iter 124: -3973.95306758082415   -4.91062e-03   8.92934e-04 ADIIS/DIIS
@DF-RKS iter 125: -3973.95793188729249   -4.86431e-03   8.86299e-04 ADIIS/DIIS
@DF-RKS iter 126: -3973.97118870475015   -1.32568e-02   8.79290e-04 ADIIS/DIIS
@DF-RKS iter 127: -3973.96786684379867    3.32186e-03   8.79117e-04 ADIIS/DIIS
@DF-RKS iter 128: -3967.59052398224458    6.37734e+00   2.69460e-03 ADIIS/DIIS
@DF-RKS iter 129: -3974.45094186766391   -6.86042e+00   9.18512e-04 ADIIS/DIIS
@DF-RKS iter 130: -3974.59520407403716   -1.44262e-01   6.12580e-04 ADIIS/DIIS
@DF-RKS iter 131: -3974.65347351643550   -5.82694e-02   4.88893e-04 ADIIS/DIIS
@DF-RKS iter 132: -3974.69648082760841   -4.30073e-02   3.59481e-04 ADIIS/DIIS
@DF-RKS iter 133: -3974.72692842060633   -3.04476e-02   2.30300e-04 ADIIS/DIIS
@DF-RKS iter 134: -3973.95764523533353    7.69283e-01   8.87900e-04 ADIIS/DIIS
@DF-RKS iter 135: -3973.94519355347120    1.24517e-02   9.03128e-04 ADIIS/DIIS
@DF-RKS iter 136: -3973.94065000116598    4.54355e-03   9.09139e-04 ADIIS/DIIS
@DF-RKS iter 137: -3973.95428113547905   -1.36311e-02   8.90385e-04 ADIIS/DIIS
@DF-RKS iter 138: -3973.95886486614654   -4.58373e-03   8.84611e-04 ADIIS/DIIS
@DF-RKS iter 139: -3973.94540993016517    1.34549e-02   9.01739e-04 ADIIS/DIIS
@DF-RKS iter 140: -3974.74476213542130   -7.99352e-01   9.20317e-05 DIIS
@DF-RKS iter 141: -3973.96246321154877    7.82299e-01   8.77988e-04 ADIIS/DIIS
@DF-RKS iter 142: -3974.74473822484697   -7.82275e-01   9.03677e-05 DIIS
@DF-RKS iter 143: -3973.94113897650141    8.03599e-01   9.08795e-04 ADIIS/DIIS
@DF-RKS iter 144: -3974.18633627702366   -2.45197e-01   8.69767e-04 ADIIS/DIIS
@DF-RKS iter 145: -3974.74532591664638   -5.58990e-01   8.26123e-05 DIIS
@DF-RKS iter 146: -3973.97827539948184    7.67051e-01   8.82288e-04 ADIIS/DIIS
@DF-RKS iter 147: -3973.99387829965190   -1.56029e-02   8.84292e-04 ADIIS/DIIS
@DF-RKS iter 148: -3973.95516557876545    3.87127e-02   8.92155e-04 ADIIS/DIIS
@DF-RKS iter 149: -3973.94917371791826    5.99186e-03   8.99004e-04 ADIIS/DIIS
@DF-RKS iter 150: -3973.94527557351603    3.89814e-03   9.04199e-04 ADIIS/DIIS
@DF-RKS iter 151: -3973.93830930907279    6.96626e-03   9.13610e-04 ADIIS/DIIS
@DF-RKS iter 152: -3973.93625248666012    2.05682e-03   9.16165e-04 ADIIS/DIIS
@DF-RKS iter 153: -3973.94208842116268   -5.83593e-03   9.09319e-04 ADIIS/DIIS
@DF-RKS iter 154: -3973.94272502213562   -6.36601e-04   9.07500e-04 ADIIS/DIIS
@DF-RKS iter 155: -3973.96986990160576   -2.71449e-02   8.80629e-04 ADIIS/DIIS
@DF-RKS iter 156: -3961.64867465131601    1.23212e+01   3.63707e-03 ADIIS/DIIS
@DF-RKS iter 157: -3974.44711775468477   -1.27984e+01   9.22904e-04 ADIIS/DIIS
@DF-RKS iter 158: -3974.63981400101693   -1.92696e-01   5.18957e-04 ADIIS/DIIS
@DF-RKS iter 159: -3974.67599804231668   -3.61840e-02   4.25188e-04 ADIIS/DIIS
@DF-RKS iter 160: -3974.71219292809383   -3.61949e-02   3.03496e-04 ADIIS/DIIS
@DF-RKS iter 161: -3974.72999743963146   -1.78045e-02   2.14769e-04 ADIIS/DIIS
@DF-RKS iter 162: -3973.93784746838264    7.92150e-01   9.12917e-04 ADIIS/DIIS
@DF-RKS iter 163: -3973.93884052317799   -9.93055e-04   9.11638e-04 ADIIS/DIIS
@DF-RKS iter 164: -3973.95405294997317   -1.52124e-02   8.91421e-04 ADIIS/DIIS
@DF-RKS iter 165: -3973.95374252705324    3.10423e-04   8.91382e-04 ADIIS/DIIS
@DF-RKS iter 166: -3973.95361977397033    1.22753e-04   8.92308e-04 ADIIS/DIIS
@DF-RKS iter 167: -3973.95463063133411   -1.01086e-03   8.90057e-04 ADIIS/DIIS
@DF-RKS iter 168: -3974.74483886305461   -7.90208e-01   8.74424e-05 DIIS
@DF-RKS iter 169: -3973.95553140639049    7.89307e-01   8.85958e-04 ADIIS/DIIS
@DF-RKS iter 170: -3974.74263860075871   -7.87107e-01   1.20309e-04 ADIIS/DIIS
@DF-RKS iter 171: -3973.96008476854649    7.82554e-01   8.82495e-04 ADIIS/DIIS
@DF-RKS iter 172: -3974.74439877808072   -7.84314e-01   9.57262e-05 DIIS
@DF-RKS iter 173: -3974.74527558114778   -8.76803e-04   8.34146e-05 DIIS
@DF-RKS iter 174: -3973.95586608395752    7.89409e-01   8.89377e-04 ADIIS/DIIS
@DF-RKS iter 175: -3973.94310918287601    1.27569e-02   9.05001e-04 ADIIS/DIIS
@DF-RKS iter 176: -3973.92933393926342    1.37752e-02   9.23690e-04 ADIIS/DIIS
@DF-RKS iter 177: -3973.93322927280451   -3.89533e-03   9.18798e-04 ADIIS/DIIS
@DF-RKS iter 178: -3973.93671331262067   -3.48404e-03   9.14402e-04 ADIIS/DIIS
@DF-RKS iter 179: -3973.95432826945853   -1.76150e-02   8.89921e-04 ADIIS/DIIS
@DF-RKS iter 180: -3973.96028604112325   -5.95777e-03   8.82821e-04 ADIIS/DIIS
@DF-RKS iter 181: -3974.74508063993062   -7.84795e-01   8.63270e-05 DIIS
@DF-RKS iter 182: -3973.95965789502816    7.85423e-01   8.83428e-04 ADIIS/DIIS
@DF-RKS iter 183: -3974.74538112299570   -7.85723e-01   8.16127e-05 DIIS
@DF-RKS iter 184: -3974.74630572125807   -9.24598e-04   7.42151e-05 DIIS
@DF-RKS iter 185: -3974.74853442193944   -2.22870e-03   6.27566e-05 DIIS
@DF-RKS iter 186: -3974.75178931318760   -3.25489e-03   3.64065e-05 DIIS
@DF-RKS iter 187: -3974.74780885592418    3.98046e-03   8.07663e-05 DIIS
@DF-RKS iter 188: -3974.74346136172971    4.34749e-03   1.19267e-04 ADIIS/DIIS
@DF-RKS iter 189: -3974.75213383104392   -8.67247e-03   2.98711e-05 DIIS
@DF-RKS iter 190: -3973.94024729852708    8.11887e-01   9.15046e-04 ADIIS/DIIS
@DF-RKS iter 191: -3973.94025283297788   -5.53445e-06   9.15771e-04 ADIIS/DIIS
@DF-RKS iter 192: -3973.94407725171368   -3.82442e-03   9.12185e-04 ADIIS/DIIS
@DF-RKS iter 193: -3973.95212637035047   -8.04912e-03   9.08144e-04 ADIIS/DIIS
@DF-RKS iter 194: -3973.96124594344428   -9.11957e-03   9.05728e-04 ADIIS/DIIS
@DF-RKS iter 195: -3974.30069835526638   -3.39452e-01   8.23465e-04 ADIIS/DIIS
@DF-RKS iter 196: -3974.65798107041655   -3.57283e-01   4.04262e-04 ADIIS/DIIS
@DF-RKS iter 197: -3974.74793444723036   -8.99534e-02   7.87138e-05 DIIS
@DF-RKS iter 198: -3974.75022007170310   -2.28562e-03   5.60475e-05 DIIS
@DF-RKS iter 199: -3974.75270776801653   -2.48770e-03   9.79550e-06 DIIS
@DF-RKS iter 200: -3974.75275917866747   -5.14107e-05   6.69955e-06 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 :
{138561399}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-18T12:06:02Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-18 12:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29650	57	62	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138549742}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-19T12:06:33Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-19 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29669	51	46	4	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 4

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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138553249, 138549738, 138556702, 138558098}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-20T12:05:53Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-20 12:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29684	46	37	3	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/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd
u,s,vh = np.linalg.svd(X, full_matrices=0)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 1812, in svd
u, s, vh = gufunc(a, signature=signature)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/_linalg.py", line 113, in _raise_linalgerror_svd_nonconvergence
raise LinAlgError("SVD did not converge")
numpy.linalg.LinAlgError: SVD did not converge

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 468, in get_delta_prime_trm
Hi = invert_svd(HT)
File
--- 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	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-21T12:07:04Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-21 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29708	61	0	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138549742}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-22T12:05:14Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-22 12:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29728	38	0	4	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 4

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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138553249, 138550074, 138556702, 138549738}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-23T12:06:59Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-23 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29745	21	0	4	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 4

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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138553249, 138549738, 138549742, 138554415}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-24T12:06:52Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-24 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29753	11	0	6	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 4

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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138549738, 138550074, 138556702, 138558098}
-------------------------------------
-------------------------------------
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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1034, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 311, 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 1894, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1876, 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: Sunday, 23 February 2025 12:40PM

Process ID: 40684
Host:       openff-qca-jac-pyddx-900-5d6db5f556-5ncmv
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     120.0 GiB
Threads:    12

==> 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': [-14.146713732817123, 4.950856180751553, 3.094778497242385, -16.53769412339116,
4.762664090467339, 1.6944606707461563, -16.441763635262387, 5.0939331438536035,
-0.8626948302773116, -14.283416060412957, 4.96531050606317, -2.346792269316281,
-14.456694236510126, 5.396706396939638, -4.9884915963116345, -12.249323964548324,
5.27062659196282, -6.617354411409966, -9.915739418183584, 4.428121218257039,
-5.929654008333227, -7.7867455083374315, 4.465288229352516, -7.661752968880996,
-7.6645727895500455, 5.4536890201770385, -9.770964178698629, -5.090758094127111,
2.772220792794821, -6.3197736179887825, -2.500035712436735, 4.3086409416220555,
-8.008695286254337, -0.5013760974070028, 5.236077734872128, -6.1242873275698475,
-1.320108533575478, 7.3211311387471545, -4.547105244165413, -0.25037129050343504,
9.633903280692586, -4.781680707743288, 1.4021746843070484, 10.164886826130896,
-6.378437472850815, -1.1740356404774592, 11.623593510349641, -2.9147303015110064,
-3.158629988959986, 13.39828370635865, -4.067703667872693, -5.693992542970435,
12.32223647771266, -3.9386099209539203, -7.685538013235482, 13.576518250593585,
-4.853135425076637, -7.487688973516947, 15.624984220411406, -6.033590424276831,
-10.338078735938831, 12.475597829419865, -4.382834798061263, -10.317573650391834,
10.43438541413259, -4.706864397412797, -11.977050690322502, 13.623690451035085,
-6.209333328288065, -11.317867814357752, 12.945283113412083, -1.632290802487432,
-14.099559595212655, 12.10018279432191, -1.5188185249457926, -11.123840383152586,
15.759263210945798, -0.9337209631194645, -9.805753022225488, 11.42731274570562,
0.3320208104002668, -9.974549346369555, 8.784063989169313, -0.23399249898161725,
-7.556631245779206, 6.890891645301395, 0.3593917065268066, -8.53413501460551,
4.281407345465688, -0.19201798699595415, -5.338396605333851, 7.909639887162736,
-1.2190978190927448, -6.824701288069254, 7.424718058608389, 3.2588326275379,
-8.677418790922182, 7.3665191078090695, 5.95526469608943, -10.433498384727626,
9.59740745915843, 5.715091536233712, -9.629382372169541, 4.726355441489315,
6.319310726781257, -6.437193113245656, 7.896217336054018, 8.019873344274279,
-5.866965465483695, 10.41272042738243, 8.88670378520596, -6.059283450671162,
10.672822783213796, 11.769097230911866, -5.882742072503736, 12.693293773937208,
12.203223045353917, -8.509831390671023, 9.847151371935032, 12.612684079821753,
-8.146715168098385, 7.54620749974516, 13.999522824280085, -5.651075959230158,
7.845479378933732, 15.403483646569349, -4.767082374125855, 6.002632955751126,
15.799768570292313, -6.052346633635851, 9.207820249537395, 17.66954020216465,
-4.032622578969578, 9.28411221223806, 13.38968952507783, -3.042756812669918,
7.858412050728713, 12.249164590565703, -2.302462519358296, 11.07769911309399,
14.33474517225789, 0.11123389324733605, 10.151173581077435, 16.374287170612195,
-1.3214180125786745, 9.732838607889864, 18.9204837501626, 1.855019330794886,
12.458013043589279, 16.380892863738023, 1.190651844327453, 7.704604080098011,
15.257677103577707, -16.830814390976656, 5.972318877460584, -6.049412196333744,
-19.00801411254605, 6.085368277534717, -4.552691138149831, -18.81777813029685,
5.641213920818966, -1.9681094422616805, -20.90662619095049, 5.782708245498231,
-0.41436380775179305, -14.647053484425824, 4.791733768193193, 5.080113707231066,
-13.266762984135896, 6.776465815238769, 2.7435798185799802, -12.856595288219648,
3.435902518975032, 2.56274400937871, -12.450900031096115, 4.641239045269604,
-1.4718516863748423, -12.503053928800725, 5.911821966163872, -8.558608517843307,
-9.51779786814773, 3.8107633525514406, -4.005842038582742, -3.3049951723643725,
5.870917030578623, -9.093441438997043, -1.6326398505666775, 2.976302616202202,
-9.339334203383483, 1.1559767586650553, 5.8988443116603495, -7.1672492131139816,
0.08905053418306573, 3.6586425869257115, -4.91191944236067, -2.7935424435550154,
7.096622562099358, -3.269149908501556, -1.927673113958112, 10.756997716128515,
-1.1990540749795138, 0.4886772412808547, 12.75204412570073, -2.4298473989657987,
-2.6771436631433794, 13.84422224754498, -6.0318163051323355, -3.1492396846702393,
15.19656267343188, -3.0333657499407694, -5.89262620071612, 10.606436233342302,
-2.9867026850413536, -10.948868816226001, 15.027926280075881, -6.848997902235609,
-14.824258218956038, 12.34897438054881, 0.4059615834256057, -14.272208006791349,
10.102953791944055, -2.0026654972803906, -15.2565796487796, 13.197424390555689,
-2.8342859681677797, -11.92488983747812, 16.08037809877402, 0.9489795885042844,
-12.162464985168189, 16.921513240780353, -2.2969231473316682, -9.15889499392139,
16.41135924102672, -0.9063536904541017, -10.566874345669069, 11.709803812200157,
2.234263462729922, -7.828931174869168, 12.037010424079025, 0.36481437201794703,
-3.93076392123617, 10.873112056836444, 8.300076850203924, -7.186354190414281,
11.733438463868538, 7.997566414927656, -9.740724244087625, 7.336073066095768,
15.306361515711096, -8.097910247554537, 5.9375304042145425, 12.683736278840025,
-4.275949072718993, 9.567467212483203, 18.327163592095793, -16.958964322332324,
6.365305302760975, -8.063925248513739, -20.8405553114391, 6.564252784875243,
-5.352616159652517, -20.203206873550183, 5.600911481109066, 1.2869231601570978],
'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': '0.29.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmp6lh5hp5u_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-jac-pyddx-900-5d6db5f556-5ncmv
*** at Sun Feb 23 12:40:39 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
12 Threads, 122880 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = -4, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C          -14.146713732817     4.950856180752     3.094778497242    12.000000000000
O          -16.537694123391     4.762664090467     1.694460670746    15.994914619570
C          -16.441763635262     5.093933143854    -0.862694830277    12.000000000000
C          -14.283416060413     4.965310506063    -2.346792269316    12.000000000000
C          -14.456694236510     5.396706396940    -4.988491596312    12.000000000000
C          -12.249323964548     5.270626591963    -6.617354411410    12.000000000000
C           -9.915739418184     4.428121218257    -5.929654008333    12.000000000000
C           -7.786745508337     4.465288229353    -7.661752968881    12.000000000000
O           -7.664572789550     5.453689020177    -9.770964178699    15.994914619570
S           -5.090758094127     2.772220792795    -6.319773617989    31.972071174400
C           -2.500035712437     4.308640941622    -8.008695286254    12.000000000000
C           -0.501376097407     5.236077734872    -6.124287327570    12.000000000000
N           -1.320108533575     7.321131138747    -4.547105244165    14.003074004430
C           -0.250371290503     9.633903280693    -4.781680707743    12.000000000000
O            1.402174684307    10.164886826131    -6.378437472851    15.994914619570
C           -1.174035640477    11.623593510350    -2.914730301511    12.000000000000
C           -3.158629988960    13.398283706359    -4.067703667873    12.000000000000
N           -5.693992542970    12.322236477713    -3.938609920954    14.003074004430
C           -7.685538013235    13.576518250594    -4.853135425077    12.000000000000
O           -7.487688973517    15.624984220411    -6.033590424277    15.994914619570
C          -10.338078735939    12.475597829420    -4.382834798061    12.000000000000
H          -10.317573650392    10.434385414133    -4.706864397413     1.007825032230
O          -11.977050690323    13.623690451035    -6.209333328288    15.994914619570
C          -11.317867814358    12.945283113412    -1.632290802487    12.000000000000
C          -14.099559595213    12.100182794322    -1.518818524946    12.000000000000
C          -11.123840383153    15.759263210946    -0.933720963119    12.000000000000
C           -9.805753022225    11.427312745706     0.332020810400    12.000000000000
O           -9.974549346370     8.784063989169    -0.233992498982    15.994914619570
P           -7.556631245779     6.890891645301     0.359391706527    30.973761998420
O           -8.534135014606     4.281407345466    -0.192017986996    15.994914619570
O           -5.338396605334     7.909639887163    -1.219097819093    15.994914619570
O           -6.824701288069     7.424718058608     3.258832627538    15.994914619570
P           -8.677418790922     7.366519107809     5.955264696089    30.973761998420
O          -10.433498384728     9.597407459158     5.715091536234    15.994914619570
O           -9.629382372170     4.726355441489     6.319310726781    15.994914619570
O           -6.437193113246     7.896217336054     8.019873344274    15.994914619570
C           -5.866965465484    10.412720427382     8.886703785206    12.000000000000
C           -6.059283450671    10.672822783214    11.769097230912    12.000000000000
H           -5.882742072504    12.693293773937    12.203223045354     1.007825032230
O           -8.509831390671     9.847151371935    12.612684079822    15.994914619570
C           -8.146715168098     7.546207499745    13.999522824280    12.000000000000
C           -5.651075959230     7.845479378934    15.403483646569    12.000000000000
H           -4.767082374126     6.002632955751    15.799768570292     1.007825032230
O           -6.052346633636     9.207820249537    17.669540202165    15.994914619570
C           -4.032622578970     9.284112212238    13.389689525078    12.000000000000
H           -3.042756812670     7.858412050729    12.249164590566     1.007825032230
O           -2.302462519358    11.077699113094    14.334745172258    15.994914619570
P            0.111233893247    10.151173581077    16.374287170612    30.973761998420
O           -1.321418012579     9.732838607890    18.920483750163    15.994914619570
O            1.855019330795    12.458013043589    16.380892863738    15.994914619570
O            1.190651844327     7.704604080098    15.257677103578    15.994914619570
C          -16.830814390977     5.972318877461    -6.049412196334    12.000000000000
C          -19.008014112546     6.085368277535    -4.552691138150    12.000000000000
C          -18.817778130297     5.641213920819    -1.968109442262    12.000000000000
O          -20.906626190950     5.782708245498    -0.414363807752    15.994914619570
H          -14.647053484426     4.791733768193     5.080113707231     1.007825032230
H          -13.266762984136     6.776465815239     2.743579818580     1.007825032230
H          -12.856595288220     3.435902518975     2.562744009379     1.007825032230
H          -12.450900031096     4.641239045270    -1.471851686375     1.007825032230
H          -12.503053928801     5.911821966164    -8.558608517843     1.007825032230
H           -9.517797868148     3.810763352551    -4.005842038583     1.007825032230
H           -3.304995172364     5.870917030579    -9.093441438997     1.007825032230
H           -1.632639850567     2.976302616202    -9.339334203383     1.007825032230
H            1.155976758665     5.898844311660    -7.167249213114     1.007825032230
H            0.089050534183     3.658642586926    -4.911919442361     1.007825032230
H           -2.793542443555     7.096622562099    -3.269149908502     1.007825032230
H           -1.927673113958    10.756997716129    -1.199054074980     1.007825032230
H            0.488677241281    12.752044125701    -2.429847398966     1.007825032230
H           -2.677143663143    13.844222247545    -6.031816305132     1.007825032230
H           -3.149239684670    15.196562673432    -3.033365749941     1.007825032230
H           -5.892626200716    10.606436233342    -2.986702685041     1.007825032230
H          -10.948868816226    15.027926280076    -6.848997902236     1.007825032230
H          -14.824258218956    12.348974380549     0.405961583426     1.007825032230
H          -14.272208006791    10.102953791944    -2.002665497280     1.007825032230
H          -15.256579648780    13.197424390556    -2.834285968168     1.007825032230
H          -11.924889837478    16.080378098774     0.948979588504     1.007825032230
H          -12.162464985168    16.921513240780    -2.296923147332     1.007825032230
H           -9.158894993921    16.411359241027    -0.906353690454     1.007825032230
H          -10.566874345669    11.709803812200     2.234263462730     1.007825032230
H           -7.828931174869    12.037010424079     0.364814372018     1.007825032230
H           -3.930763921236    10.873112056836     8.300076850204     1.007825032230
H           -7.186354190414    11.733438463869     7.997566414928     1.007825032230
H           -9.740724244088     7.336073066096    15.306361515711     1.007825032230
H           -8.097910247555     5.937530404215    12.683736278840     1.007825032230
H           -4.275949072719     9.567467212483    18.327163592096     1.007825032230
H          -16.958964322332     6.365305302761    -8.063925248514     1.007825032230
H          -20.840555311439     6.564252784875    -5.352616159653     1.007825032230
H          -20.203206873550     5.600911481109     1.286923160157     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.00079  B =      0.00044  C =      0.00033 [cm^-1]
Rotational constants: A =     23.68674  B =     13.24899  C =     10.01653 [MHz]
Nuclear repulsion = 8677.298754173800262

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 7.0.0
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           =        1769594
Total Blocks           =          12229
Max Points             =            256
Max Functions          =            434
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 12.338 GiB; user supplied 77.549 GiB.
Using in-core AOs.

==> MemDFJK: Density-Fitted J/K Matrices <==

J tasked:                   Yes
K tasked:                   Yes
wK tasked:                   No
OpenMP threads:              12
Memory [MiB]:             79409
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):      47.5681
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 12.451 [GiB].

Minimum eigenvalue in the overlap matrix is 2.9372183174E-04.
Reciprocal condition number of the overlap matrix is 4.1314639141E-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: -3972.80494168009045   -3.97280e+03   0.00000e+00
@DF-RKS iter   1: -3970.88183614876243    1.92311e+00   3.50160e-03 ADIIS/DIIS
@DF-RKS iter   2: -3952.89183234508027    1.79900e+01   6.01331e-03 ADIIS/DIIS
@DF-RKS iter   3: -3908.62586662665717    4.42660e+01   7.59660e-03 ADIIS/DIIS
@DF-RKS iter   4: -3974.08668979184176   -6.54608e+01   1.44304e-03 ADIIS/DIIS
@DF-RKS iter   5: -3974.54316620630289   -4.56476e-01   7.43297e-04 ADIIS/DIIS
@DF-RKS iter   6: -3974.68552498072904   -1.42359e-01   4.14798e-04 ADIIS/DIIS
@DF-RKS iter   7: -3974.72341027351104   -3.78853e-02   3.13476e-04 ADIIS/DIIS
@DF-RKS iter   8: -3973.92415152162994    7.99259e-01   9.48260e-04 ADIIS/DIIS
@DF-RKS iter   9: -3974.74478885297640   -8.20637e-01   1.81480e-04 ADIIS/DIIS
@DF-RKS iter  10: -3974.75213507212129   -7.34622e-03   1.12140e-04 ADIIS/DIIS
@DF-RKS iter  11: -3973.97315851873782    7.78977e-01   8.76826e-04 ADIIS/DIIS
@DF-RKS iter  12: -3974.75364686688590   -7.80488e-01   9.16539e-05 DIIS
@DF-RKS iter  13: -3973.94517113689335    8.08476e-01   9.14547e-04 ADIIS/DIIS
@DF-RKS iter  14: -3973.91309126131318    3.20799e-02   9.55000e-04 ADIIS/DIIS
@DF-RKS iter  15: -3973.91823115800935   -5.13990e-03   9.48471e-04 ADIIS/DIIS
@DF-RKS iter  16: -3973.91953285211093   -1.30169e-03   9.45419e-04 ADIIS/DIIS
@DF-RKS iter  17: -3973.92303628080163   -3.50343e-03   9.42587e-04 ADIIS/DIIS
@DF-RKS iter  18: -3973.95934538125266   -3.63091e-02   8.96265e-04 ADIIS/DIIS
@DF-RKS iter  19: -3973.96660309773097   -7.25772e-03   8.84412e-04 ADIIS/DIIS
@DF-RKS iter  20: -3974.75404239191721   -7.87439e-01   8.61382e-05 DIIS
@DF-RKS iter  21: -3974.75349311396849    5.49278e-04   9.36760e-05 DIIS
@DF-RKS iter  22: -3974.75339259035081    1.00524e-04   9.50465e-05 DIIS
@DF-RKS iter  23: -3973.97436427826005    7.79028e-01   8.73942e-04 ADIIS/DIIS
@DF-RKS iter  24: -3974.75399269622812   -7.79628e-01   8.71067e-05 DIIS
@DF-RKS iter  25: -3973.93073531540222    8.23257e-01   9.31227e-04 ADIIS/DIIS
@DF-RKS iter  26: -3973.93078619882090   -5.08834e-05   9.31548e-04 ADIIS/DIIS
@DF-RKS iter  27: -3973.93902935855886   -8.24316e-03   9.20404e-04 ADIIS/DIIS
@DF-RKS iter  28: -3973.93862437604139    4.04983e-04   9.21126e-04 ADIIS/DIIS
@DF-RKS iter  29: -3973.93817238949259    4.51987e-04   9.22240e-04 ADIIS/DIIS
@DF-RKS iter  30: -3973.94893524728604   -1.07629e-02   9.07952e-04 ADIIS/DIIS
@DF-RKS iter  31: -3973.94848305112737    4.52196e-04   9.08546e-04 ADIIS/DIIS
@DF-RKS iter  32: -3973.97005718466926   -2.15741e-02   8.80261e-04 ADIIS/DIIS
@DF-RKS iter  33: -3973.97372831365647   -3.67113e-03   8.75132e-04 ADIIS/DIIS
@DF-RKS iter  34: -3974.75280462077671   -7.79076e-01   1.02977e-04 ADIIS/DIIS
@DF-RKS iter  35: -3974.75410328009093   -1.29866e-03   8.51914e-05 DIIS
@DF-RKS iter  36: -3974.75355675333776    5.46527e-04   9.27575e-05 DIIS
@DF-RKS iter  37: -3974.75688509563997   -3.32834e-03   6.92974e-05 DIIS
@DF-RKS iter  38: -3974.12417061913811    6.32714e-01   8.86783e-04 ADIIS/DIIS
@DF-RKS iter  39: -3973.97157608514590    1.52595e-01   9.06702e-04 ADIIS/DIIS
@DF-RKS iter  40: -3973.96355572341190    8.02036e-03   9.13192e-04 ADIIS/DIIS
@DF-RKS iter  41: -3973.96919762015614   -5.64190e-03   9.09726e-04 ADIIS/DIIS
@DF-RKS iter  42: -3973.96366700559975    5.53061e-03   9.13968e-04 ADIIS/DIIS
@DF-RKS iter  43: -3973.96102680881359    2.64020e-03   9.15187e-04 ADIIS/DIIS
@DF-RKS iter  44: -3973.97973564516451   -1.87088e-02   9.04439e-04 ADIIS/DIIS
@DF-RKS iter  45: -3974.41897362893906   -4.39238e-01   7.45871e-04 ADIIS/DIIS
@DF-RKS iter  46: -3974.00587434798081    4.13099e-01   8.95933e-04 ADIIS/DIIS
@DF-RKS iter  47: -3974.00470997672483    1.16437e-03   8.94683e-04 ADIIS/DIIS
@DF-RKS iter  48: -3974.04634257808902   -4.16326e-02   9.46293e-04 ADIIS/DIIS
@DF-RKS iter  49: -3971.16981261740057    2.87653e+00   1.81984e-03 ADIIS/DIIS
@DF-RKS iter  50: -3973.91212681560864   -2.74231e+00   9.67495e-04 ADIIS/DIIS
@DF-RKS iter  51: -3970.79897782782973    3.11315e+00   2.00018e-03 ADIIS/DIIS
@DF-RKS iter  52: -3970.84007734694160   -4.10995e-02   2.02483e-03 ADIIS/DIIS
@DF-RKS iter  53: -3966.49550490300271    4.34457e+00   2.61020e-03 ADIIS/DIIS
@DF-RKS iter  54: -3970.95872874893257   -4.46322e+00   1.90377e-03 ADIIS/DIIS
@DF-RKS iter  55: -3974.40355891415902   -3.44483e+00   9.78270e-04 ADIIS/DIIS
@DF-RKS iter  56: -3974.68614015116873   -2.82581e-01   4.28352e-04 ADIIS/DIIS
@DF-RKS iter  57: -3974.72212417166247   -3.59840e-02   3.05454e-04 ADIIS/DIIS
@DF-RKS iter  58: -3974.73263164247692   -1.05075e-02   2.48773e-04 ADIIS/DIIS
@DF-RKS iter  59: -3974.74429419894159   -1.16626e-02   1.78479e-04 ADIIS/DIIS
@DF-RKS iter  60: -3974.75205970531579   -7.76551e-03   1.12922e-04 ADIIS/DIIS
@DF-RKS iter  61: -3973.91661620773675    8.35443e-01   9.51332e-04 ADIIS/DIIS
@DF-RKS iter  62: -3973.93641927868111   -1.98031e-02   9.25759e-04 ADIIS/DIIS
@DF-RKS iter  63: -3973.93694657575406   -5.27297e-04   9.25062e-04 ADIIS/DIIS
@DF-RKS iter  64: -3973.93784795813826   -9.01382e-04   9.23826e-04 ADIIS/DIIS
@DF-RKS iter  65: -3973.93571236072967    2.13560e-03   9.27035e-04 ADIIS/DIIS
@DF-RKS iter  66: -3973.93020342840964    5.50893e-03   9.34473e-04 ADIIS/DIIS
@DF-RKS iter  67: -3974.75345932431401   -8.23256e-01   9.43204e-05 DIIS
@DF-RKS iter  68: -3974.75433243869566   -8.73114e-04   8.74387e-05 DIIS
@DF-RKS iter  69: -3973.95938159496336    7.94951e-01   8.94829e-04 ADIIS/DIIS
@DF-RKS iter  70: -3974.75293631039858   -7.93555e-01   1.01047e-04 ADIIS/DIIS
@DF-RKS iter  71: -3974.75282502366599    1.11287e-04   1.02451e-04 ADIIS/DIIS
@DF-RKS iter  72: -3974.75359209795852   -7.67074e-04   9.30875e-05 DIIS
@DF-RKS iter  73: -3974.09435906606950    6.59233e-01   8.87400e-04 ADIIS/DIIS
@DF-RKS iter  74: -3973.97442297469024    1.19936e-01   8.83648e-04 ADIIS/DIIS
@DF-RKS iter  75: -3973.97968752989163   -5.26456e-03   8.84707e-04 ADIIS/DIIS
@DF-RKS iter  76: -3973.99051809368848   -1.08306e-02   8.83514e-04 ADIIS/DIIS
@DF-RKS iter  77: -3973.97380090488332    1.67172e-02   8.84696e-04 ADIIS/DIIS
@DF-RKS iter  78: -3973.97673932170846   -2.93842e-03   8.85881e-04 ADIIS/DIIS
@DF-RKS iter  79: -3973.97687845255314   -1.39131e-04   8.84033e-04 ADIIS/DIIS
@DF-RKS iter  80: -3973.98164309574031   -4.76464e-03   8.83746e-04 ADIIS/DIIS
@DF-RKS iter  81: -3973.97984163655474    1.80146e-03   8.84322e-04 ADIIS/DIIS
@DF-RKS iter  82: -3973.98284393492395   -3.00230e-03   8.83644e-04 ADIIS/DIIS
@DF-RKS iter  83: -3974.65751094833968   -6.74667e-01   5.64445e-04 ADIIS/DIIS
@DF-RKS iter  84: -3974.57571743315157    8.17935e-02   7.37998e-04 ADIIS/DIIS
@DF-RKS iter  85: -3974.72322697916434   -1.47510e-01   2.91183e-04 ADIIS/DIIS
@DF-RKS iter  86: -3974.73174949288432   -8.52251e-03   2.53340e-04 ADIIS/DIIS
@DF-RKS iter  87: -3974.74253826212498   -1.07888e-02   1.93607e-04 ADIIS/DIIS
@DF-RKS iter  88: -3974.74997610874789   -7.43785e-03   1.34103e-04 ADIIS/DIIS
@DF-RKS iter  89: -3973.94888167541149    8.01094e-01   9.10867e-04 ADIIS/DIIS
@DF-RKS iter  90: -3973.93846428929328    1.04174e-02   9.24069e-04 ADIIS/DIIS
@DF-RKS iter  91: -3973.94419527432683   -5.73099e-03   9.19483e-04 ADIIS/DIIS
@DF-RKS iter  92: -3973.94728869341088   -3.09342e-03   9.14787e-04 ADIIS/DIIS
@DF-RKS iter  93: -3973.94770496170850   -4.16268e-04   9.12098e-04 ADIIS/DIIS
@DF-RKS iter  94: -3973.95319071030099   -5.48575e-03   9.05024e-04 ADIIS/DIIS
@DF-RKS iter  95: -3973.95529827548671   -2.10757e-03   9.02367e-04 ADIIS/DIIS
@DF-RKS iter  96: -3974.75101869968330   -7.95720e-01   1.24019e-04 ADIIS/DIIS
@DF-RKS iter  97: -3974.75154254987410   -5.23850e-04   1.17907e-04 ADIIS/DIIS
@DF-RKS iter  98: -3974.75250123597334   -9.58686e-04   1.05852e-04 ADIIS/DIIS
@DF-RKS iter  99: -3974.75333326121608   -8.32025e-04   9.62664e-05 DIIS
@DF-RKS iter 100: -3973.92887044895951    8.24463e-01   9.35511e-04 ADIIS/DIIS
@DF-RKS iter 101: -3973.91908530115961    9.78515e-03   9.48522e-04 ADIIS/DIIS
@DF-RKS iter 102: -3973.92694026406161   -7.85496e-03   9.38784e-04 ADIIS/DIIS
@DF-RKS iter 103: -3973.92540096865878    1.53930e-03   9.41028e-04 ADIIS/DIIS
@DF-RKS iter 104: -3973.92589079519303   -4.89827e-04   9.39792e-04 ADIIS/DIIS
@DF-RKS iter 105: -3973.92888181768967   -2.99102e-03   9.36070e-04 ADIIS/DIIS
@DF-RKS iter 106: -3973.93195635353641   -3.07454e-03   9.31668e-04 ADIIS/DIIS
@DF-RKS iter 107: -3974.75374304441448   -8.21787e-01   8.99407e-05 DIIS
@DF-RKS iter 108: -3974.75381526815499   -7.22237e-05   8.94660e-05 DIIS
@DF-RKS iter 109: -3974.75389548456997   -8.02164e-05   8.81968e-05 DIIS
@DF-RKS iter 110: -3974.75402435817114   -1.28874e-04   8.62425e-05 DIIS
@DF-RKS iter 111: -3973.97211526342562    7.81909e-01   8.84414e-04 ADIIS/DIIS
@DF-RKS iter 112: -3973.97350296851891   -1.38771e-03   8.87153e-04 ADIIS/DIIS
@DF-RKS iter 113: -3973.93753202202424    3.59709e-02   9.26829e-04 ADIIS/DIIS
@DF-RKS iter 114: -3973.92708108785473    1.04509e-02   9.39824e-04 ADIIS/DIIS
@DF-RKS iter 115: -3973.93502989471699   -7.94881e-03   9.30001e-04 ADIIS/DIIS
@DF-RKS iter 116: -3973.92884440484931    6.18549e-03   9.37454e-04 ADIIS/DIIS
@DF-RKS iter 117: -3973.93064733660685   -1.80293e-03   9.35147e-04 ADIIS/DIIS
@DF-RKS iter 118: -3973.96764204056080   -3.69947e-02   8.84857e-04 ADIIS/DIIS
@DF-RKS iter 119: -3973.97360714355045   -5.96510e-03   8.78137e-04 ADIIS/DIIS
@DF-RKS iter 120: -3973.97416514768020   -5.58004e-04   8.77441e-04 ADIIS/DIIS
@DF-RKS iter 121: -3971.57031670365268    2.40385e+00   1.96866e-03 ADIIS/DIIS
@DF-RKS iter 122: -3974.53621772932638   -2.96590e+00   7.74482e-04 ADIIS/DIIS
@DF-RKS iter 123: -3974.62521079127873   -8.89931e-02   5.68282e-04 ADIIS/DIIS
@DF-RKS iter 124: -3974.67312569938395   -4.79149e-02   4.56785e-04 ADIIS/DIIS
@DF-RKS iter 125: -3974.70344975103035   -3.03241e-02   3.66872e-04 ADIIS/DIIS
@DF-RKS iter 126: -3974.74491722448874   -4.14675e-02   1.73481e-04 ADIIS/DIIS
@DF-RKS iter 127: -3973.94470307008669    8.00214e-01   9.15263e-04 ADIIS/DIIS
@DF-RKS iter 128: -3973.93912261058176    5.58046e-03   9.22905e-04 ADIIS/DIIS
@DF-RKS iter 129: -3973.93928987178015   -1.67261e-04   9.22564e-04 ADIIS/DIIS
@DF-RKS iter 130: -3973.94081307593297   -1.52320e-03   9.20289e-04 ADIIS/DIIS
@DF-RKS iter 131: -3973.94916372436228   -8.35065e-03   9.09055e-04 ADIIS/DIIS
@DF-RKS iter 132: -3973.93538860632225    1.37751e-02   9.26065e-04 ADIIS/DIIS
@DF-RKS iter 133: -3973.95671747614142   -2.13289e-02   9.00847e-04 ADIIS/DIIS
@DF-RKS iter 134: -3974.74859403273058   -7.91877e-01   1.53111e-04 ADIIS/DIIS
@DF-RKS iter 135: -3974.74994849850327   -1.35447e-03   1.36626e-04 ADIIS/DIIS
@DF-RKS iter 136: -3974.74931827891760    6.30220e-04   1.38617e-04 ADIIS/DIIS
@DF-RKS iter 137: -3974.75006396853541   -7.45690e-04   1.31990e-04 ADIIS/DIIS
@DF-RKS iter 138: -3974.75104026802956   -9.76299e-04   1.23070e-04 ADIIS/DIIS
@DF-RKS iter 139: -3973.96562371405935    7.85417e-01   8.85968e-04 ADIIS/DIIS
@DF-RKS iter 140: -3973.96904564418719   -3.42193e-03   8.82463e-04 ADIIS/DIIS
@DF-RKS iter 141: -3973.97487441131670   -5.82877e-03   8.74675e-04 ADIIS/DIIS
@DF-RKS iter 142: -3973.97379554690269    1.07886e-03   8.75574e-04 ADIIS/DIIS
@DF-RKS iter 143: -3973.96044747774840    1.33481e-02   8.94714e-04 ADIIS/DIIS
@DF-RKS iter 144: -3973.95098160851376    9.46587e-03   9.05811e-04 ADIIS/DIIS
@DF-RKS iter 145: -3974.75353316582186   -8.02552e-01   9.13898e-05 DIIS
@DF-RKS iter 146: -3973.96110822030505    7.92425e-01   8.91880e-04 ADIIS/DIIS
@DF-RKS iter 147: -3974.75293041016994   -7.91822e-01   1.03995e-04 ADIIS/DIIS
@DF-RKS iter 148: -3974.75262346641694    3.06944e-04   1.06619e-04 ADIIS/DIIS
@DF-RKS iter 149: -3974.75289829739904   -2.74831e-04   1.02166e-04 ADIIS/DIIS
@DF-RKS iter 150: -3974.75333749217634   -4.39195e-04   9.66826e-05 DIIS
@DF-RKS iter 151: -3973.95641210429721    7.96925e-01   9.00431e-04 ADIIS/DIIS
@DF-RKS iter 152: -3973.95461357153590    1.79853e-03   9.00936e-04 ADIIS/DIIS
@DF-RKS iter 153: -3973.95095483257455    3.65874e-03   9.06012e-04 ADIIS/DIIS
@DF-RKS iter 154: -3973.95220924788873   -1.25442e-03   9.04543e-04 ADIIS/DIIS
@DF-RKS iter 155: -3973.96733699386459   -1.51277e-02   8.85347e-04 ADIIS/DIIS
@DF-RKS iter 156: -3974.75364729800003   -7.86310e-01   9.09764e-05 DIIS
@DF-RKS iter 157: -3973.96870462240213    7.84943e-01   8.81225e-04 ADIIS/DIIS
@DF-RKS iter 158: -3973.97208343939064   -3.37882e-03   8.76740e-04 ADIIS/DIIS
@DF-RKS iter 159: -3973.97293103433140   -8.47595e-04   8.76374e-04 ADIIS/DIIS
@DF-RKS iter 160: -3973.97290746397721    2.35704e-05   8.76717e-04 ADIIS/DIIS
@DF-RKS iter 161: -3974.75305484803857   -7.80147e-01   1.02043e-04 ADIIS/DIIS
@DF-RKS iter 162: -3974.75386390904077   -8.09061e-04   8.87228e-05 DIIS
@DF-RKS iter 163: -3973.97027446687480    7.83589e-01   8.80430e-04 ADIIS/DIIS
@DF-RKS iter 164: -3973.96974212577561    5.32341e-04   8.80715e-04 ADIIS/DIIS
@DF-RKS iter 165: -3973.97485311293894   -5.11099e-03   8.75723e-04 ADIIS/DIIS
@DF-RKS iter 166: -3973.97548138322463   -6.28270e-04   8.75507e-04 ADIIS/DIIS
@DF-RKS iter 167: -3974.75458322643726   -7.79102e-01   8.06888e-05 DIIS
@DF-RKS iter 168: -3973.98534962282702    7.69234e-01   8.83617e-04 ADIIS/DIIS
@DF-RKS iter 169: -3973.97677798786344    8.57163e-03   8.92448e-04 ADIIS/DIIS
@DF-RKS iter 170: -3973.97650782450228    2.70163e-04   8.92625e-04 ADIIS/DIIS
@DF-RKS iter 171: -3973.97182621896491    4.68161e-03   8.91439e-04 ADIIS/DIIS
@DF-RKS iter 172: -3973.97011607006516    1.71015e-03   8.92847e-04 ADIIS/DIIS
@DF-RKS iter 173: -3973.98648520536244   -1.63691e-02   8.82509e-04 ADIIS/DIIS
@DF-RKS iter 174: -3973.99642611404579   -9.94091e-03   8.82006e-04 ADIIS/DIIS
@DF-RKS iter 175: -3973.99535105736186    1.07506e-03   8.82786e-04 ADIIS/DIIS
@DF-RKS iter 176: -3974.03255826424220   -3.72072e-02   8.85191e-04 ADIIS/DIIS
@DF-RKS iter 177: -3973.97733637429974    5.52219e-02   8.83263e-04 ADIIS/DIIS
@DF-RKS iter 178: -3952.28013250841650    2.16972e+01   4.92151e-03 ADIIS/DIIS
@DF-RKS iter 179: -3974.34297924848715   -2.20628e+01   1.18104e-03 ADIIS/DIIS
@DF-RKS iter 180: -3974.64266321288096   -2.99684e-01   5.34442e-04 ADIIS/DIIS
@DF-RKS iter 181: -3974.69663429201637   -5.39711e-02   3.92054e-04 ADIIS/DIIS
@DF-RKS iter 182: -3974.71917414378049   -2.25399e-02   3.11164e-04 ADIIS/DIIS
@DF-RKS iter 183: -3974.74130542257944   -2.21313e-02   2.02700e-04 ADIIS/DIIS
@DF-RKS iter 184: -3973.95619985448820    7.85106e-01   8.98325e-04 ADIIS/DIIS
@DF-RKS iter 185: -3973.95451753415273    1.68232e-03   8.99689e-04 ADIIS/DIIS
@DF-RKS iter 186: -3973.95206459540941    2.45294e-03   9.04008e-04 ADIIS/DIIS
@DF-RKS iter 187: -3973.95821539302960   -6.15080e-03   8.95267e-04 ADIIS/DIIS
@DF-RKS iter 188: -3973.96145172601200   -3.23633e-03   8.90848e-04 ADIIS/DIIS
@DF-RKS iter 189: -3973.95997142222905    1.48030e-03   8.92473e-04 ADIIS/DIIS
@DF-RKS iter 190: -3974.74700626971935   -7.87035e-01   1.59115e-04 ADIIS/DIIS
@DF-RKS iter 191: -3974.74923488318154   -2.22861e-03   1.46324e-04 ADIIS/DIIS
@DF-RKS iter 192: -3974.75236791516591   -3.13303e-03   1.10460e-04 ADIIS/DIIS
@DF-RKS iter 193: -3974.75146849924522    8.99416e-04   1.17776e-04 ADIIS/DIIS
@DF-RKS iter 194: -3974.75248399089560   -1.01549e-03   1.06960e-04 ADIIS/DIIS
@DF-RKS iter 195: -3973.95746623735431    7.95018e-01   8.98992e-04 ADIIS/DIIS
@DF-RKS iter 196: -3973.94843813550915    9.02810e-03   9.12032e-04 ADIIS/DIIS
@DF-RKS iter 197: -3973.93835617194554    1.00820e-02   9.22681e-04 ADIIS/DIIS
@DF-RKS iter 198: -3973.93232649185211    6.02968e-03   9.30185e-04 ADIIS/DIIS
@DF-RKS iter 199: -3973.93332907376998   -1.00258e-03   9.28634e-04 ADIIS/DIIS
@DF-RKS iter 200: -3973.95662696826230   -2.32979e-02   8.98666e-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 :
{138561399}
-------------------------------------
-------------------------------------
count : 1

JSONDecodeError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 397, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 339, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 603, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 114, in reraise
raise v
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 138, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 46, in qcengine_conda_app
return run_conda_subprocess(conda_env_name, cmd, executor_config.scratch_directory, {})
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/helpers.py", line 77, in run_conda_subprocess
ret = json.loads(proc_result.stdout)
File "/opt/conda/envs/qcfractal/lib/python3.10/json/__init__.py", line 346, in loads
return _default_decoder.decode(s)
File "/opt/conda/envs/qcfractal/lib/python3.10/json/decoder.py", line 337, in decode
obj, end = self.raw_decode(s, idx=_w(s, 0).end())
File "/opt/conda/envs/qcfractal/lib/python3.10/json/decoder.py", line 355, in raw_decode
raise JSONDecodeError("Expecting value", s, err.value) from None
json.decoder.JSONDecodeError: Expecting value: line 2 column 1 (char 1)


ids :
{138560368}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-25T12:06:13Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-25 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29759	6	0	5	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 4

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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138553249, 138549738, 138549742, 138554415}
-------------------------------------
-------------------------------------
count : 1

JSONDecodeError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 397, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 339, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 603, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 114, in reraise
raise v
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 138, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 46, in qcengine_conda_app
return run_conda_subprocess(conda_env_name, cmd, executor_config.scratch_directory, {})
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/helpers.py", line 77, in run_conda_subprocess
ret = json.loads(proc_result.stdout)
File "/opt/conda/envs/qcfractal/lib/python3.10/json/__init__.py", line 346, in loads
return _default_decoder.decode(s)
File "/opt/conda/envs/qcfractal/lib/python3.10/json/decoder.py", line 337, in decode
obj, end = self.raw_decode(s, idx=_w(s, 0).end())
File "/opt/conda/envs/qcfractal/lib/python3.10/json/decoder.py", line 355, in raw_decode
raise JSONDecodeError("Expecting value", s, err.value) from None
json.decoder.JSONDecodeError: Expecting value: line 2 column 1 (char 1)


ids :
{138562292}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-26T12:06:52Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-26 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29759	8	0	3	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138549738, 138550074}
-------------------------------------
-------------------------------------
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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1034, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 311, 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 1894, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1876, 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, 25 February 2025 03:55PM

Process ID: 15599
Host:       openff-qca-jac-pyddx-900-5d6db5f556-m5tmp
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory:     120.0 GiB
Threads:    12

==> 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': [-14.345940880567786, 4.996479233240016, 2.82438499066942, -16.72039770017404,
4.686339226457396, 1.4137584961811713, -16.632708301372062, 5.121658886588093,
-1.1285118412391926, -14.473994773445458, 5.10725959396751, -2.6191167696998345,
-14.65365619695547, 5.671357784522396, -5.234410292453856, -12.441247872860828,
5.674371968930543, -6.863327818919584, -10.1223478090991, 4.739918788059036,
-6.248097128841424, -8.007160368953786, 4.859321095341254, -7.996914517190236,
-7.859064485351566, 6.086600285938146, -9.97425963286126, -5.443138435476671,
2.815072974627735, -6.935303803135413, -2.74536894364136, 4.291820708373127,
-8.501810372371954, -0.6937087126946806, 4.971512610716137, -6.572955509117839,
-1.4187429031431915, 6.928242064668332, -4.800025427794718, -0.19377118864220652,
9.177301348390351, -4.76051549848515, 1.5153481355727187, 9.761986434886738,
-6.276597426407133, -0.9806674568887016, 11.002092018482516, -2.6725510825089174,
-2.8522119784202666, 13.043474051071524, -3.539760634165561, -5.4568066758380995,
12.131003729586862, -3.5380586151014444, -7.368868202196414, 13.671500522299924,
-4.12176991669902, -7.0680439220169164, 15.870819901181303, -4.961344093871967,
-10.082475022360287, 12.69424941489768, -3.7411170717249247, -10.203721903838906,
10.716923114228964, -4.329148583396022, -11.654963118159982, 14.18132459181721,
-5.373543678396748, -11.018516773317268, 12.861632836088308, -0.9432366621867432,
-13.842594893867899, 12.14823323714046, -0.9165911126863098, -10.68072848402163,
15.549843069220922, 0.10471121300222712, -9.579534048346755, 11.02316333784483,
0.7889548455665825, -9.909406249373747, 8.501394020571595, -0.09897753128435123,
-7.590291964045356, 6.428359747370197, 0.23675125103857708, -8.799814515032157,
3.9234516999711717, -0.3416596548461856, -5.441585886172313, 7.378898278776558,
-1.4730968010889516, -6.594669358348954, 6.83194095363862, 3.0741759877053942,
-8.179916095432457, 6.378691815221009, 5.906277643122679, -10.51651146323203,
7.995122106369052, 5.690942281400607, -8.21716735242205, 3.6093600298536646,
6.45612483184861, -6.092211871980371, 7.694519751135979, 7.77793054175326,
-6.287481384039452, 10.285066379793728, 8.555948824988524, -6.548640115136883,
10.573494534592106, 11.431198618729901, -6.967580935179073, 12.571504458848423,
11.800910996765753, -8.657975434425069, 9.104656366162958, 12.31681129798626,
-7.649209304715135, 7.0283021262051335, 13.737234658552294, -5.339166431595891,
8.05206204049166, 15.117104119835226, -3.9583984338356557, 6.5485868316903835,
15.525055892417772, -6.101739081376405, 9.26565835642944, 17.374699492464693,
-4.211449909411847, 9.87167056643282, 13.07333550596418, -2.8412192277475747,
8.781807262401696, 11.957397098830397, -3.0910090986597645, 12.112843958818265,
13.98519926416906, -0.4939164710711428, 11.978961945066368, 15.986122426472019,
-1.7068943325195156, 11.175757776081381, 18.554304015490846, 0.4741831630182074,
14.702954503608142, 15.958267517746837, 1.2675876879438392, 9.964573749348757,
14.872220454820395, -17.038164718965845, 6.258424334682934, -6.2680199302274415,
-19.21408236558978, 6.241877095169153, -4.764640272932378, -19.019909762831375,
5.670953546799679, -2.204916151091152, -21.110852148986726, 5.697167533989913,
-0.645176692126581, -14.865318586612712, 4.897679702657316, 4.808909381834342,
-13.496969604986415, 6.823594316115315, 2.4209419481119214, -13.00729878703284,
3.5044603704854604, 2.33728192923643, -12.640483113705187, 4.747464920705565,
-1.7612700847019382, -12.682375219247225, 6.478367934246496, -8.744814732796335,
-9.745720797519532, 3.9178375438362485, -4.398478737819728, -3.448503780237586,
5.973831671978311, -9.475166706126652, -1.9649870150527406, 3.0003200898422713,
-9.923682783651975, 0.9696157324819343, 5.669393096259162, -7.584026730318738,
-0.13857527332366165, 3.2700217897126422, -5.520543339563347, -2.920391783591445,
6.657652113888912, -3.561529883420214, -1.750336653956694, 9.99347131636701,
-1.043588537882965, 0.7601626279709875, 11.959859600485624, -2.1021417277428243,
-2.345046965739222, 13.744302834993295, -5.42169202279694, -2.7233811866684805,
14.66587457612991, -2.2538167084777694, -5.761191965877482, 10.328805482721478,
-2.792674890623768, -10.572086812443867, 15.640016390591377, -5.752699692664773,
-14.550071814372652, 12.160154484480486, 1.0308093671688803, -14.125517616094724,
10.251071256014773, -1.6780163656418812, -14.943515283268797, 13.481945368039904,
-2.0493752380442958, -11.509756288971458, 15.681457586534455, 1.9982364768109124,
-11.618702069706158, 16.931331771263554, -1.1189758147269664, -8.683658606000266,
16.074819754033967, 0.24736683158920797, -10.32412435436261, 11.117800802596891,
2.720189091863679, -7.5709089077531075, 11.515490171731699, 0.882207825549905,
-4.572877741640589, 11.279414744632422, 7.937621283124957, -7.938535841227666,
11.138656563535713, 7.648522979141357, -9.113888009369333, 6.396181568650149,
15.05915212555959, -7.1473770159345005, 5.477121083150247, 12.448299084090205,
-4.50258824464997, 10.134425606362365, 18.005542774637092, -17.177395629438134,
6.747268741439516, -8.261163779105566, -21.05723125145711, 6.717862122759192,
-5.541645695034922, -20.40343747296768, 5.440631565670156, 1.0451755177530235],
'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': '0.29.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------

Scratch directory: /fscratch/tmpzx2dxe0z_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-jac-pyddx-900-5d6db5f556-m5tmp
*** at Tue Feb 25 15:55:57 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
12 Threads, 122880 MiB Core
---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Bohr), charge = -4, multiplicity = 1:

Center              X                  Y                   Z               Mass
------------   -----------------  -----------------  -----------------  -----------------
C          -14.345940880568     4.996479233240     2.824384990669    12.000000000000
O          -16.720397700174     4.686339226457     1.413758496181    15.994914619570
C          -16.632708301372     5.121658886588    -1.128511841239    12.000000000000
C          -14.473994773445     5.107259593968    -2.619116769700    12.000000000000
C          -14.653656196955     5.671357784522    -5.234410292454    12.000000000000
C          -12.441247872861     5.674371968931    -6.863327818920    12.000000000000
C          -10.122347809099     4.739918788059    -6.248097128841    12.000000000000
C           -8.007160368954     4.859321095341    -7.996914517190    12.000000000000
O           -7.859064485352     6.086600285938    -9.974259632861    15.994914619570
S           -5.443138435477     2.815072974628    -6.935303803135    31.972071174400
C           -2.745368943641     4.291820708373    -8.501810372372    12.000000000000
C           -0.693708712695     4.971512610716    -6.572955509118    12.000000000000
N           -1.418742903143     6.928242064668    -4.800025427795    14.003074004430
C           -0.193771188642     9.177301348390    -4.760515498485    12.000000000000
O            1.515348135573     9.761986434887    -6.276597426407    15.994914619570
C           -0.980667456889    11.002092018483    -2.672551082509    12.000000000000
C           -2.852211978420    13.043474051072    -3.539760634166    12.000000000000
N           -5.456806675838    12.131003729587    -3.538058615101    14.003074004430
C           -7.368868202196    13.671500522300    -4.121769916699    12.000000000000
O           -7.068043922017    15.870819901181    -4.961344093872    15.994914619570
C          -10.082475022360    12.694249414898    -3.741117071725    12.000000000000
H          -10.203721903839    10.716923114229    -4.329148583396     1.007825032230
O          -11.654963118160    14.181324591817    -5.373543678397    15.994914619570
C          -11.018516773317    12.861632836088    -0.943236662187    12.000000000000
C          -13.842594893868    12.148233237140    -0.916591112686    12.000000000000
C          -10.680728484022    15.549843069221     0.104711213002    12.000000000000
C           -9.579534048347    11.023163337845     0.788954845567    12.000000000000
O           -9.909406249374     8.501394020572    -0.098977531284    15.994914619570
P           -7.590291964045     6.428359747370     0.236751251039    30.973761998420
O           -8.799814515032     3.923451699971    -0.341659654846    15.994914619570
O           -5.441585886172     7.378898278777    -1.473096801089    15.994914619570
O           -6.594669358349     6.831940953639     3.074175987705    15.994914619570
P           -8.179916095432     6.378691815221     5.906277643123    30.973761998420
O          -10.516511463232     7.995122106369     5.690942281401    15.994914619570
O           -8.217167352422     3.609360029854     6.456124831849    15.994914619570
O           -6.092211871980     7.694519751136     7.777930541753    15.994914619570
C           -6.287481384039    10.285066379794     8.555948824989    12.000000000000
C           -6.548640115137    10.573494534592    11.431198618730    12.000000000000
H           -6.967580935179    12.571504458848    11.800910996766     1.007825032230
O           -8.657975434425     9.104656366163    12.316811297986    15.994914619570
C           -7.649209304715     7.028302126205    13.737234658552    12.000000000000
C           -5.339166431596     8.052062040492    15.117104119835    12.000000000000
H           -3.958398433836     6.548586831690    15.525055892418     1.007825032230
O           -6.101739081376     9.265658356429    17.374699492465    15.994914619570
C           -4.211449909412     9.871670566433    13.073335505964    12.000000000000
H           -2.841219227748     8.781807262402    11.957397098830     1.007825032230
O           -3.091009098660    12.112843958818    13.985199264169    15.994914619570
P           -0.493916471071    11.978961945066    15.986122426472    30.973761998420
O           -1.706894332520    11.175757776081    18.554304015491    15.994914619570
O            0.474183163018    14.702954503608    15.958267517747    15.994914619570
O            1.267587687944     9.964573749349    14.872220454820    15.994914619570
C          -17.038164718966     6.258424334683    -6.268019930227    12.000000000000
C          -19.214082365590     6.241877095169    -4.764640272932    12.000000000000
C          -19.019909762831     5.670953546800    -2.204916151091    12.000000000000
O          -21.110852148987     5.697167533990    -0.645176692127    15.994914619570
H          -14.865318586613     4.897679702657     4.808909381834     1.007825032230
H          -13.496969604986     6.823594316115     2.420941948112     1.007825032230
H          -13.007298787033     3.504460370485     2.337281929236     1.007825032230
H          -12.640483113705     4.747464920706    -1.761270084702     1.007825032230
H          -12.682375219247     6.478367934246    -8.744814732796     1.007825032230
H           -9.745720797520     3.917837543836    -4.398478737820     1.007825032230
H           -3.448503780238     5.973831671978    -9.475166706127     1.007825032230
H           -1.964987015053     3.000320089842    -9.923682783652     1.007825032230
H            0.969615732482     5.669393096259    -7.584026730319     1.007825032230
H           -0.138575273324     3.270021789713    -5.520543339563     1.007825032230
H           -2.920391783591     6.657652113889    -3.561529883420     1.007825032230
H           -1.750336653957     9.993471316367    -1.043588537883     1.007825032230
H            0.760162627971    11.959859600486    -2.102141727743     1.007825032230
H           -2.345046965739    13.744302834993    -5.421692022797     1.007825032230
H           -2.723381186668    14.665874576130    -2.253816708478     1.007825032230
H           -5.761191965877    10.328805482721    -2.792674890624     1.007825032230
H          -10.572086812444    15.640016390591    -5.752699692665     1.007825032230
H          -14.550071814373    12.160154484480     1.030809367169     1.007825032230
H          -14.125517616095    10.251071256015    -1.678016365642     1.007825032230
H          -14.943515283269    13.481945368040    -2.049375238044     1.007825032230
H          -11.509756288971    15.681457586534     1.998236476811     1.007825032230
H          -11.618702069706    16.931331771264    -1.118975814727     1.007825032230
H           -8.683658606000    16.074819754034     0.247366831589     1.007825032230
H          -10.324124354363    11.117800802597     2.720189091864     1.007825032230
H           -7.570908907753    11.515490171732     0.882207825550     1.007825032230
H           -4.572877741641    11.279414744632     7.937621283125     1.007825032230
H           -7.938535841228    11.138656563536     7.648522979141     1.007825032230
H           -9.113888009369     6.396181568650    15.059152125560     1.007825032230
H           -7.147377015935     5.477121083150    12.448299084090     1.007825032230
H           -4.502588244650    10.134425606362    18.005542774637     1.007825032230
H          -17.177395629438     6.747268741440    -8.261163779106     1.007825032230
H          -21.057231251457     6.717862122759    -5.541645695035     1.007825032230
H          -20.403437472968     5.440631565670     1.045175517753     1.007825032230

Running in c1 symmetry.

Rotational constants: A =      0.00080  B =      0.00044  C =      0.00034 [cm^-1]
Rotational constants: A =     24.10018  B =     13.12735  C =     10.05187 [MHz]
Nuclear repulsion = 8687.431148671599658

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 7.0.0
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           =        1769732
Total Blocks           =          12176
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 12.416 GiB; user supplied 77.493 GiB.
Using in-core AOs.

==> MemDFJK: Density-Fitted J/K Matrices <==

J tasked:                   Yes
K tasked:                   Yes
wK tasked:                   No
OpenMP threads:              12
Memory [MiB]:             79352
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):      47.2238
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 12.507 [GiB].

Minimum eigenvalue in the overlap matrix is 3.0171284011E-04.
Reciprocal condition number of the overlap matrix is 4.2552661722E-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: -3972.79415329079529   -3.97279e+03   0.00000e+00
@DF-RKS iter   1: -3970.87983029134875    1.91432e+00   3.50130e-03 ADIIS/DIIS
@DF-RKS iter   2: -3945.64270007305186    2.52371e+01   6.28466e-03 ADIIS/DIIS
@DF-RKS iter   3: -3832.16012057044918    1.13483e+02   1.10575e-02 ADIIS/DIIS
@DF-RKS iter   4: -3960.55288215115706   -1.28393e+02   3.85607e-03 ADIIS/DIIS
@DF-RKS iter   5: -3974.42492695358396   -1.38720e+01   9.99769e-04 ADIIS/DIIS
@DF-RKS iter   6: -3974.53232124745682   -1.07394e-01   7.64361e-04 ADIIS/DIIS
@DF-RKS iter   7: -3974.69974366975885   -1.67422e-01   3.60498e-04 ADIIS/DIIS
@DF-RKS iter   8: -3974.72278771699348   -2.30440e-02   2.75208e-04 ADIIS/DIIS
@DF-RKS iter   9: -3974.74625634953645   -2.34686e-02   1.47829e-04 ADIIS/DIIS
@DF-RKS iter  10: -3973.93355152877257    8.12705e-01   9.35893e-04 ADIIS/DIIS
@DF-RKS iter  11: -3973.96549311613762   -3.19416e-02   8.92843e-04 ADIIS/DIIS
@DF-RKS iter  12: -3974.74576442398575   -7.80271e-01   1.45524e-04 ADIIS/DIIS
@DF-RKS iter  13: -3974.74965233271541   -3.88791e-03   1.01625e-04 ADIIS/DIIS
@DF-RKS iter  14: -3973.96391035264514    7.85742e-01   8.94865e-04 ADIIS/DIIS
@DF-RKS iter  15: -3973.96223991092666    1.67044e-03   8.96804e-04 ADIIS/DIIS
@DF-RKS iter  16: -3973.97699168064173   -1.47518e-02   8.76268e-04 ADIIS/DIIS
@DF-RKS iter  17: -3974.75023722847664   -7.73246e-01   9.63951e-05 DIIS
@DF-RKS iter  18: -3974.74879626108986    1.44097e-03   1.12060e-04 ADIIS/DIIS
@DF-RKS iter  19: -3974.74977903096624   -9.82770e-04   1.00130e-04 ADIIS/DIIS
@DF-RKS iter  20: -3973.97645024865733    7.73329e-01   8.76830e-04 ADIIS/DIIS
@DF-RKS iter  21: -3973.97644675606853    3.49259e-06   8.76977e-04 ADIIS/DIIS
@DF-RKS iter  22: -3973.98006724450261   -3.62049e-03   8.74496e-04 ADIIS/DIIS
@DF-RKS iter  23: -3974.74979397593324   -7.69727e-01   1.00618e-04 ADIIS/DIIS
@DF-RKS iter  24: -3974.74993685399750   -1.42878e-04   9.82313e-05 DIIS
@DF-RKS iter  25: -3973.96642397503365    7.83513e-01   8.90173e-04 ADIIS/DIIS
@DF-RKS iter  26: -3973.95631111592820    1.01129e-02   9.03629e-04 ADIIS/DIIS
@DF-RKS iter  27: -3973.95779021074623   -1.47909e-03   9.01722e-04 ADIIS/DIIS
@DF-RKS iter  28: -3973.97632454488576   -1.85343e-02   8.78149e-04 ADIIS/DIIS
@DF-RKS iter  29: -3974.74999801589820   -7.73673e-01   9.76081e-05 DIIS
@DF-RKS iter  30: -3974.74935412083050    6.43895e-04   1.06010e-04 ADIIS/DIIS
@DF-RKS iter  31: -3973.98193053343948    7.67424e-01   8.69587e-04 ADIIS/DIIS
@DF-RKS iter  32: -3973.97679869579815    5.13184e-03   8.76423e-04 ADIIS/DIIS
@DF-RKS iter  33: -3973.97543491694296    1.36378e-03   8.77963e-04 ADIIS/DIIS
@DF-RKS iter  34: -3974.75029294613250   -7.74858e-01   9.41746e-05 DIIS
@DF-RKS iter  35: -3974.75045680026005   -1.63854e-04   9.42924e-05 DIIS
@DF-RKS iter  36: -3973.98370128986471    7.66756e-01   8.77056e-04 ADIIS/DIIS
@DF-RKS iter  37: -3973.95902445569482    2.46768e-02   9.01022e-04 ADIIS/DIIS
@DF-RKS iter  38: -3973.94162428533673    1.74002e-02   9.23768e-04 ADIIS/DIIS
@DF-RKS iter  39: -3973.95681743896876   -1.51932e-02   9.03388e-04 ADIIS/DIIS
@DF-RKS iter  40: -3973.96542344371983   -8.60600e-03   8.93945e-04 ADIIS/DIIS
@DF-RKS iter  41: -3973.98018187679827   -1.47584e-02   8.76054e-04 ADIIS/DIIS
@DF-RKS iter  42: -3973.97653606340964    3.64581e-03   8.78930e-04 ADIIS/DIIS
@DF-RKS iter  43: -3973.98107161171492   -4.53555e-03   8.75353e-04 ADIIS/DIIS
@DF-RKS iter  44: -3974.05792811823812   -7.68565e-02   8.77241e-04 ADIIS/DIIS
@DF-RKS iter  45: -3973.96884264979099    8.90855e-02   8.89048e-04 ADIIS/DIIS
@DF-RKS iter  46: -3967.16905230117072    6.79979e+00   2.82001e-03 ADIIS/DIIS
@DF-RKS iter  47: -3974.40912040612557   -7.24007e+00   9.89558e-04 ADIIS/DIIS
@DF-RKS iter  48: -3974.58990877037922   -1.80788e-01   6.39720e-04 ADIIS/DIIS
@DF-RKS iter  49: -3974.66641443560093   -7.65057e-02   4.74794e-04 ADIIS/DIIS
@DF-RKS iter  50: -3974.70586144428353   -3.94470e-02   3.45444e-04 ADIIS/DIIS
@DF-RKS iter  51: -3974.73268804636882   -2.68266e-02   2.34257e-04 ADIIS/DIIS
@DF-RKS iter  52: -3973.96506497172368    7.67623e-01   8.91083e-04 ADIIS/DIIS
@DF-RKS iter  53: -3973.94135725164870    2.37077e-02   9.24144e-04 ADIIS/DIIS
@DF-RKS iter  54: -3973.94905911628257   -7.70186e-03   9.13332e-04 ADIIS/DIIS
@DF-RKS iter  55: -3973.95581440602882   -6.75529e-03   9.05793e-04 ADIIS/DIIS
@DF-RKS iter  56: -3973.96527237520331   -9.45797e-03   8.91868e-04 ADIIS/DIIS
@DF-RKS iter  57: -3973.96714020658510   -1.86783e-03   8.88211e-04 ADIIS/DIIS
@DF-RKS iter  58: -3973.96942899291253   -2.28879e-03   8.86940e-04 ADIIS/DIIS
@DF-RKS iter  59: -3974.73828277793336   -7.68854e-01   2.02992e-04 ADIIS/DIIS
@DF-RKS iter  60: -3974.73991008237726   -1.62730e-03   1.84821e-04 ADIIS/DIIS
@DF-RKS iter  61: -3974.74347045436843   -3.56037e-03   1.61024e-04 ADIIS/DIIS
@DF-RKS iter  62: -3974.74628156257404   -2.81111e-03   1.36236e-04 ADIIS/DIIS
@DF-RKS iter  63: -3973.93843388643882    8.07848e-01   9.26684e-04 ADIIS/DIIS
@DF-RKS iter  64: -3973.92031045893191    1.81234e-02   9.49563e-04 ADIIS/DIIS
@DF-RKS iter  65: -3973.92305250852769   -2.74205e-03   9.46703e-04 ADIIS/DIIS
@DF-RKS iter  66: -3973.92066870824010    2.38380e-03   9.48885e-04 ADIIS/DIIS
@DF-RKS iter  67: -3973.92150981381747   -8.41106e-04   9.47683e-04 ADIIS/DIIS
@DF-RKS iter  68: -3973.92213953504870   -6.29721e-04   9.47116e-04 ADIIS/DIIS
@DF-RKS iter  69: -3973.93736751099641   -1.52280e-02   9.27203e-04 ADIIS/DIIS
@DF-RKS iter  70: -3974.74900840554847   -8.11641e-01   1.10318e-04 ADIIS/DIIS
@DF-RKS iter  71: -3974.74999553917223   -9.87134e-04   1.00062e-04 ADIIS/DIIS
@DF-RKS iter  72: -3974.75043752540205   -4.41986e-04   9.10883e-05 DIIS
@DF-RKS iter  73: -3973.97584889466361    7.74589e-01   8.77868e-04 ADIIS/DIIS
@DF-RKS iter  74: -3974.74930301943687   -7.73454e-01   1.05919e-04 ADIIS/DIIS
@DF-RKS iter  75: -3974.74995417601804   -6.51157e-04   9.78075e-05 DIIS
@DF-RKS iter  76: -3973.94672102392678    8.03233e-01   9.16489e-04 ADIIS/DIIS
@DF-RKS iter  77: -3973.91031912212839    3.64019e-02   9.62958e-04 ADIIS/DIIS
@DF-RKS iter  78: -3973.90979108740839    5.28035e-04   9.63667e-04 ADIIS/DIIS
@DF-RKS iter  79: -3973.92857485939749   -1.87838e-02   9.40035e-04 ADIIS/DIIS
@DF-RKS iter  80: -3973.90562501831755    2.29498e-02   9.68426e-04 ADIIS/DIIS
@DF-RKS iter  81: -3973.96762804235641   -6.20030e-02   8.88363e-04 ADIIS/DIIS
@DF-RKS iter  82: -3973.97386501188794   -6.23697e-03   8.79358e-04 ADIIS/DIIS
@DF-RKS iter  83: -3973.98484743474000   -1.09824e-02   8.71164e-04 ADIIS/DIIS
@DF-RKS iter  84: -3974.75036543643591   -7.65518e-01   9.55679e-05 DIIS
@DF-RKS iter  85: -3974.75008897399630    2.76462e-04   9.58840e-05 DIIS
@DF-RKS iter  86: -3974.75538286744541   -5.29389e-03   6.41449e-05 DIIS
@DF-RKS iter  87: -3974.75231580051741    3.06707e-03   9.45049e-05 DIIS
@DF-RKS iter  88: -3974.74906625959966    3.24954e-03   1.25199e-04 ADIIS/DIIS
@DF-RKS iter  89: -3974.75488667573109   -5.82042e-03   8.00576e-05 DIIS
@DF-RKS iter  90: -3973.96538727121060    7.89499e-01   9.00396e-04 ADIIS/DIIS
@DF-RKS iter  91: -3973.94291025887696    2.24770e-02   9.24810e-04 ADIIS/DIIS
@DF-RKS iter  92: -3973.93600175310576    6.90851e-03   9.32762e-04 ADIIS/DIIS
@DF-RKS iter  93: -3973.93952284229817   -3.52109e-03   9.28526e-04 ADIIS/DIIS
@DF-RKS iter  94: -3973.96728684844220   -2.77640e-02   9.01381e-04 ADIIS/DIIS
@DF-RKS iter  95: -3974.03291756294948   -6.56307e-02   8.91577e-04 ADIIS/DIIS
@DF-RKS iter  96: -3973.98766503083198    4.52525e-02   8.98103e-04 ADIIS/DIIS
@DF-RKS iter  97: -3974.30522169318920   -3.17557e-01   8.22353e-04 ADIIS/DIIS
@DF-RKS iter  98: -3974.05499330381235    2.50228e-01   8.89896e-04 ADIIS/DIIS
@DF-RKS iter  99: -3974.06637700125748   -1.13837e-02   8.87779e-04 ADIIS/DIIS
@DF-RKS iter 100: -3974.59679170700747   -5.30415e-01   6.55141e-04 ADIIS/DIIS
@DF-RKS iter 101: -3974.71750034206525   -1.20709e-01   3.14624e-04 ADIIS/DIIS
@DF-RKS iter 102: -3974.74251813681349   -2.50178e-02   1.66985e-04 ADIIS/DIIS
@DF-RKS iter 103: -3974.74739536597190   -4.87723e-03   1.28638e-04 ADIIS/DIIS
@DF-RKS iter 104: -3973.97050140402780    7.76894e-01   8.90847e-04 ADIIS/DIIS
@DF-RKS iter 105: -3973.96498816611620    5.51324e-03   8.96723e-04 ADIIS/DIIS
@DF-RKS iter 106: -3973.95390496845584    1.10832e-02   9.08426e-04 ADIIS/DIIS
@DF-RKS iter 107: -3973.97872723727733   -2.48223e-02   8.84384e-04 ADIIS/DIIS
@DF-RKS iter 108: -3973.95029984331450    2.84274e-02   9.12020e-04 ADIIS/DIIS
@DF-RKS iter 109: -3973.94726869084661    3.03115e-03   9.15820e-04 ADIIS/DIIS
@DF-RKS iter 110: -3973.94632648389597    9.42207e-04   9.17912e-04 ADIIS/DIIS
@DF-RKS iter 111: -3974.74857898481469   -8.02253e-01   1.15543e-04 ADIIS/DIIS
@DF-RKS iter 112: -3974.74901059390595   -4.31609e-04   1.10088e-04 ADIIS/DIIS
@DF-RKS iter 113: -3974.75017924187978   -1.16865e-03   9.83982e-05 DIIS
@DF-RKS iter 114: -3974.75081240212421   -6.33160e-04   9.19497e-05 DIIS
@DF-RKS iter 115: -3973.98516112477137    7.65651e-01   8.90234e-04 ADIIS/DIIS
@DF-RKS iter 116: -3973.95714949161675    2.80116e-02   9.12860e-04 ADIIS/DIIS
@DF-RKS iter 117: -3973.95691795248740    2.31539e-04   9.13325e-04 ADIIS/DIIS
@DF-RKS iter 118: -3973.96204678309323   -5.12883e-03   9.08391e-04 ADIIS/DIIS
@DF-RKS iter 119: -3973.94747784928904    1.45689e-02   9.23300e-04 ADIIS/DIIS
@DF-RKS iter 120: -3973.95644620767780   -8.96836e-03   9.15104e-04 ADIIS/DIIS
@DF-RKS iter 121: -3973.97632970133100   -1.98835e-02   8.97836e-04 ADIIS/DIIS
@DF-RKS iter 122: -3974.08821644874888   -1.11887e-01   8.80441e-04 ADIIS/DIIS
@DF-RKS iter 123: -3974.12034044060329   -3.21240e-02   8.77353e-04 ADIIS/DIIS
@DF-RKS iter 124: -3973.99822526664366    1.22115e-01   8.78451e-04 ADIIS/DIIS
@DF-RKS iter 125: -3960.65346224882933    1.33448e+01   3.86862e-03 ADIIS/DIIS
@DF-RKS iter 126: -3974.38063468161363   -1.37272e+01   1.02701e-03 ADIIS/DIIS
@DF-RKS iter 127: -3974.61401272758076   -2.33378e-01   5.85386e-04 ADIIS/DIIS
@DF-RKS iter 128: -3974.68196899598934   -6.79563e-02   4.24500e-04 ADIIS/DIIS
@DF-RKS iter 129: -3974.72676317804553   -4.47942e-02   2.63379e-04 ADIIS/DIIS
@DF-RKS iter 130: -3973.91615205682319    8.10611e-01   9.58960e-04 ADIIS/DIIS
@DF-RKS iter 131: -3973.90054580775450    1.56062e-02   9.76261e-04 ADIIS/DIIS
@DF-RKS iter 132: -3973.92919616579229   -2.86504e-02   9.42533e-04 ADIIS/DIIS
@DF-RKS iter 133: -3973.93362995247981   -4.43379e-03   9.36236e-04 ADIIS/DIIS
@DF-RKS iter 134: -3973.97348650162076   -3.98565e-02   8.84291e-04 ADIIS/DIIS
@DF-RKS iter 135: -3974.74928977026775   -7.75803e-01   1.06280e-04 ADIIS/DIIS
@DF-RKS iter 136: -3973.94170910496132    8.07581e-01   9.23749e-04 ADIIS/DIIS
@DF-RKS iter 137: -3973.94367903828925   -1.96993e-03   9.21634e-04 ADIIS/DIIS
@DF-RKS iter 138: -3973.94737422137314   -3.69518e-03   9.16082e-04 ADIIS/DIIS
@DF-RKS iter 139: -3973.98997096823268   -4.25967e-02   8.66710e-04 ADIIS/DIIS
@DF-RKS iter 140: -3974.74879371166708   -7.58823e-01   1.12005e-04 ADIIS/DIIS
@DF-RKS iter 141: -3974.74899249233385   -1.98781e-04   1.09777e-04 ADIIS/DIIS
@DF-RKS iter 142: -3974.75021715414960   -1.22466e-03   9.33174e-05 DIIS
@DF-RKS iter 143: -3973.97991033454309    7.70307e-01   8.72197e-04 ADIIS/DIIS
@DF-RKS iter 144: -3974.75089481318446   -7.70984e-01   8.82087e-05 DIIS
@DF-RKS iter 145: -3973.95951584895693    7.91379e-01   9.05315e-04 ADIIS/DIIS
@DF-RKS iter 146: -3973.94235250451266    1.71633e-02   9.25256e-04 ADIIS/DIIS
@DF-RKS iter 147: -3973.92638812675523    1.59644e-02   9.44960e-04 ADIIS/DIIS
@DF-RKS iter 148: -3973.92705137960911   -6.63253e-04   9.43684e-04 ADIIS/DIIS
@DF-RKS iter 149: -3973.92601515869592    1.03622e-03   9.45314e-04 ADIIS/DIIS
@DF-RKS iter 150: -3973.92306039514051    2.95476e-03   9.49034e-04 ADIIS/DIIS
@DF-RKS iter 151: -3973.92295123133454    1.09164e-04   9.49052e-04 ADIIS/DIIS
@DF-RKS iter 152: -3974.00492185893836   -8.19706e-02   8.75552e-04 ADIIS/DIIS
@DF-RKS iter 153: -3974.02500637665298   -2.00845e-02   8.78637e-04 ADIIS/DIIS
@DF-RKS iter 154: -3973.97634184893377    4.86645e-02   8.82809e-04 ADIIS/DIIS
@DF-RKS iter 155: -3967.40768755423869    6.56865e+00   2.70921e-03 ADIIS/DIIS
@DF-RKS iter 156: -3974.40926857438080   -7.00158e+00   1.02568e-03 ADIIS/DIIS
@DF-RKS iter 157: -3974.58302744455841   -1.73759e-01   6.61617e-04 ADIIS/DIIS
@DF-RKS iter 158: -3974.63242229551906   -4.93949e-02   5.48606e-04 ADIIS/DIIS
@DF-RKS iter 159: -3974.67935084791725   -4.69286e-02   4.33578e-04 ADIIS/DIIS
@DF-RKS iter 160: -3974.71513773596325   -3.57869e-02   3.11088e-04 ADIIS/DIIS
@DF-RKS iter 161: -3973.95083430707746    7.64303e-01   9.11681e-04 ADIIS/DIIS
@DF-RKS iter 162: -3973.95463748527345   -3.80318e-03   9.06699e-04 ADIIS/DIIS
@DF-RKS iter 163: -3973.95158755861985    3.04993e-03   9.11361e-04 ADIIS/DIIS
@DF-RKS iter 164: -3973.96386907452870   -1.22815e-02   8.94516e-04 ADIIS/DIIS
@DF-RKS iter 165: -3973.97096707626861   -7.09800e-03   8.84853e-04 ADIIS/DIIS
@DF-RKS iter 166: -3973.95302689786968    1.79402e-02   9.08667e-04 ADIIS/DIIS
@DF-RKS iter 167: -3973.96233181156367   -9.30491e-03   9.00705e-04 ADIIS/DIIS
@DF-RKS iter 168: -3974.73346822986514   -7.71136e-01   2.29929e-04 ADIIS/DIIS
@DF-RKS iter 169: -3974.72657481846591    6.89341e-03   2.66427e-04 ADIIS/DIIS
@DF-RKS iter 170: -3974.72918718547498   -2.61237e-03   2.47522e-04 ADIIS/DIIS
@DF-RKS iter 171: -3974.73085138837087   -1.66420e-03   2.39613e-04 ADIIS/DIIS
@DF-RKS iter 172: -3974.73832306903523   -7.47168e-03   1.97914e-04 ADIIS/DIIS
@DF-RKS iter 173: -3974.74634120928022   -8.01814e-03   1.37075e-04 ADIIS/DIIS
@DF-RKS iter 174: -3973.92850074053467    8.17840e-01   9.39906e-04 ADIIS/DIIS
@DF-RKS iter 175: -3973.91376752431734    1.47332e-02   9.58583e-04 ADIIS/DIIS
@DF-RKS iter 176: -3973.90601726649993    7.75026e-03   9.68209e-04 ADIIS/DIIS
@DF-RKS iter 177: -3973.93069531346327   -2.46780e-02   9.37169e-04 ADIIS/DIIS
@DF-RKS iter 178: -3973.93104913183060   -3.53818e-04   9.36577e-04 ADIIS/DIIS
@DF-RKS iter 179: -3973.97706584465141   -4.60167e-02   8.76082e-04 ADIIS/DIIS
@DF-RKS iter 180: -3974.75025766726048   -7.73192e-01   9.42289e-05 DIIS
@DF-RKS iter 181: -3973.94726683104454    8.02991e-01   9.15979e-04 ADIIS/DIIS
@DF-RKS iter 182: -3973.98186770802022   -3.46009e-02   8.70940e-04 ADIIS/DIIS
@DF-RKS iter 183: -3974.74944327174444   -7.67576e-01   1.04616e-04 ADIIS/DIIS
@DF-RKS iter 184: -3974.74917129628875    2.71975e-04   1.07804e-04 ADIIS/DIIS
@DF-RKS iter 185: -3974.74952545366523   -3.54157e-04   1.04313e-04 ADIIS/DIIS
@DF-RKS iter 186: -3974.75071793277539   -1.19248e-03   9.10323e-05 DIIS
@DF-RKS iter 187: -3973.95612644910534    7.94591e-01   9.05662e-04 ADIIS/DIIS
@DF-RKS iter 188: -3973.93924770120293    1.68787e-02   9.28335e-04 ADIIS/DIIS
@DF-RKS iter 189: -3973.92610083311001    1.31469e-02   9.47472e-04 ADIIS/DIIS
@DF-RKS iter 190: -3973.93705048736138   -1.09497e-02   9.32279e-04 ADIIS/DIIS
@DF-RKS iter 191: -3973.90972376888931    2.73267e-02   9.66191e-04 ADIIS/DIIS
@DF-RKS iter 192: -3973.93727111422641   -2.75473e-02   9.32273e-04 ADIIS/DIIS
@DF-RKS iter 193: -3973.97004993441169   -3.27788e-02   8.89222e-04 ADIIS/DIIS
@DF-RKS iter 194: -3974.19047809402537   -2.20428e-01   8.64305e-04 ADIIS/DIIS
@DF-RKS iter 195: -3973.97961389588818    2.10864e-01   8.79043e-04 ADIIS/DIIS
@DF-RKS iter 196: -3973.98195209223240   -2.33820e-03   8.77918e-04 ADIIS/DIIS
@DF-RKS iter 197: -3971.98766310248539    1.99429e+00   1.70765e-03 ADIIS/DIIS
@DF-RKS iter 198: -3974.52752389484931   -2.53986e+00   7.94288e-04 ADIIS/DIIS
@DF-RKS iter 199: -3974.63591232013005   -1.08388e-01   5.42239e-04 ADIIS/DIIS
@DF-RKS iter 200: -3974.68357181295369   -4.76595e-02   4.20731e-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 :
{138561399}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-27T12:05:57Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-27 12:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29761	6	0	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138553249, 138558098, 138549742}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-02-28T12:08:06Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-02-28 12:07 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29761	6	0	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138549738, 138550074, 138556702}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.0.0
openff.toolkit	0.16.8
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-03-01T12:07:32Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-03-01 12:07 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29761	6	0	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138553249, 138549738, 138549742}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.0.0
openff.toolkit	0.16.8
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-03-02T12:06:44Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-03-02 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29762	5	0	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138549738, 138550074, 138549742}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.0.0
openff.toolkit	0.16.8
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-03-03T12:07:04Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-03-03 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29762	5	0	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138549738, 138550074, 138554415}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.0.0
openff.toolkit	0.16.8
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-03-04T12:07:22Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-03-04 12:07 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29763	6	0	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138550074}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.0.0
openff.toolkit	0.16.8
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-03-05T12:06:48Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-03-05 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29763	4	0	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138553249, 138549738, 138558098}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.0.0
openff.toolkit	0.16.8
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-03-06T05:44:22Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-03-06 05:44 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29763	6	0	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138549742}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.0.0
openff.toolkit	0.16.8
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-03-06T11:22:01Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-03-06 11:21 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29763	6	1	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.0.0
openff.toolkit	0.16.8
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-03-06T12:07:02Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-03-06 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29763	6	1	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.0.0
openff.toolkit	0.16.8
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-03-07T12:06:21Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-03-07 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29763	4	0	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138549738, 138550074, 138554415}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.0.0
openff.toolkit	0.16.8
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

openff-dangerbot · 2025-03-08T12:06:14Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2025-03-08 12:06 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	29763	6	0	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
progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1116, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 1042, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{138553249}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.0.0
openff.toolkit	0.16.8
basis_set_exchange	0.11
qcelemental	0.28.0
rdkit	2024.09.5

ntBre added 2 commits October 9, 2024 10:59

OpenFF Lipid Optimization Training Supplement v1.0

fc16e7a

update main readme

6303726

update elements

36d5829

ntBre requested a review from lilyminium October 9, 2024 15:48

lilyminium reviewed Oct 13, 2024

View reviewed changes

lilyminium approved these changes Oct 13, 2024

View reviewed changes

lilyminium added tracking compute-pyddx labels Oct 14, 2024

lilyminium merged commit 95809b4 into master Oct 14, 2024
5 checks passed

lilyminium deleted the lipid-fragments branch October 14, 2024 22:39

Add LIPID MAPS fragment optimization dataset #394

Add LIPID MAPS fragment optimization dataset #394

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ntBre commented Oct 9, 2024 • edited Loading

New Submission Checklist

openff-dangerbot commented Oct 9, 2024

QCSubmit Validation Report

QC Specification Report

openff-dangerbot commented Oct 9, 2024

QCSubmit Validation Report

QC Specification Report

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openff-dangerbot commented Oct 15, 2024

Lifecycle - QCSubmit Submission Report : SUCCESS

openff-dangerbot commented Oct 15, 2024

Current status - Error Cycling

openff-dangerbot commented Oct 15, 2024

Lifecycle - Error Cycling Report

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

openff-dangerbot commented Oct 16, 2024

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 17, 2024

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 18, 2024

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 19, 2024

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 19, 2024

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 20, 2024

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 21, 2024

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 22, 2024

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 23, 2024

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 23, 2024

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 23, 2024

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 24, 2024

Lifecycle - Error Cycling Report

OptimizationRecord current status

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openff-dangerbot commented Oct 24, 2024

Lifecycle - Error Cycling Report

OptimizationRecord current status

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openff-dangerbot commented Oct 25, 2024

ntBre commented Oct 9, 2024 •

edited

Loading

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