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openforcefield / qca-dataset-submission

Data generation and submission scripts for the QCArchive ecosystem.
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Add wb97x-D to NAGL2 timing benchmark #396

Closed amcisaac closed 1 month ago

amcisaac commented 1 month ago

Compute Expansion Checklist

openff-dangerbot commented 1 month ago

QCSubmit Validation Report

submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute2.json
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type DataSet
Elements P ,O ,H ,Br ,Cl ,N ,S ,F ,C ,I
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute2.json/wb97x-d/def2-TZVPPD/ddx-water submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute2.json/wb97x-d/def2-TZVPPD
Specification Name wb97x-d/def2-TZVPPD/ddx-water wb97x-d/def2-TZVPPD
Method wb97x-d wb97x-d
Basis def2-TZVPPD def2-TZVPPD
Wavefunction Protocol none none
Implicit Solvent {"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords {"dft_spherical_points": 590, "dft_radial_points": 99, "dft_bs_radius_alpha": 5.0} {"dft_spherical_points": 590, "dft_radial_points": 99, "dft_bs_radius_alpha": 5.0}
Validated :fire: :fire:
Valid SCF Properties :fire: :fire:
Full Basis Coverage :fire: :fire:
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 commented 1 month ago

QCSubmit Validation Report

submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute2.json
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type DataSet
Elements O ,F ,P ,Br ,H ,N ,S ,I ,Cl ,C
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute2.json/wb97x-d/def2-TZVPPD/ddx-water submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/compute2.json/wb97x-d/def2-TZVPPD
Specification Name wb97x-d/def2-TZVPPD/ddx-water wb97x-d/def2-TZVPPD
Method wb97x-d wb97x-d
Basis def2-TZVPPD def2-TZVPPD
Wavefunction Protocol none none
Implicit Solvent {"ddx_model": "pcm", "ddx_radii_scaling": 1.1, "ddx_radii_set": "uff", "ddx_solvent_epsilon": 78.4, "ddx_solvent": "water"}
Keywords {"dft_spherical_points": 590, "dft_radial_points": 99, "dft_bs_radius_alpha": 5.0} {"dft_spherical_points": 590, "dft_radial_points": 99, "dft_bs_radius_alpha": 5.0}
Validated :fire: :fire:
Valid SCF Properties :fire: :fire:
Full Basis Coverage :fire: :fire:
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 commented 4 weeks ago

Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-10-28 18:08 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 commented 4 weeks ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 4 weeks ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-10-28 18:59 UTC

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

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
wb97x-d/def2-TZVPPD 0 0 1009 0 0 0 0
wb97x-d/def2-TZVPPD/ddx-water 0 0 1009 0 0 0 0

ResultRecord 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 commented 4 weeks ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-10-29 12:04 UTC

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

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
wb97x-d/def2-TZVPPD 0 0 1009 0 0 0 0
wb97x-d/def2-TZVPPD/ddx-water 0 1 1008 0 0 0 0

ResultRecord 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 commented 3 weeks ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-10-29 21:56 UTC

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

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
wb97x-d/def2-TZVPPD 0 0 1009 0 0 0 0
wb97x-d/def2-TZVPPD/ddx-water 28 15 966 0 0 0 0

ResultRecord 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 commented 3 weeks ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-10-29 22:49 UTC

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

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
wb97x-d/def2-TZVPPD 0 0 1009 0 0 0 0
wb97x-d/def2-TZVPPD/ddx-water 28 0 981 0 0 0 0

ResultRecord 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 commented 3 weeks ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-10-30 12:04 UTC

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

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
wb97x-d/def2-TZVPPD 0 0 1009 0 0 0 0
wb97x-d/def2-TZVPPD/ddx-water 28 0 981 0 0 0 0

ResultRecord 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 commented 3 weeks ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-10-30 21:02 UTC

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

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
wb97x-d/def2-TZVPPD 0 0 1009 0 0 0 0
wb97x-d/def2-TZVPPD/ddx-water 28 0 981 0 0 0 0

ResultRecord 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 commented 3 weeks ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-10-31 12:04 UTC

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

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
wb97x-d/def2-TZVPPD 0 0 1009 0 0 0 0
wb97x-d/def2-TZVPPD/ddx-water 528 75 383 23 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error 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: Thursday, 31 October 2024 10:50AM Process ID: 769 Host: openff-qca-qm-jw-nagl2-67555bcd7f-sp5gb PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 25.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138770823', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_bs_radius_alpha': 5.0, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 5, 2.0], [0, 12, 1.0], [1, 2, 2.0], [1, 13, 1.0], [2, 3, 1.0], [2, 7, 1.0], [3, 4, 2.0], [3, 14, 1.0], [4, 5, 1.0], [4, 15, 1.0], [5, 6, 1.0], [6, 16, 1.0], [6, 17, 1.0], [7, 8, 1.0], [8, 9, 1.0], [8, 18, 1.0], [8, 19, 1.0], [9, 10, 2.0], [9, 11, 1.0], [10, 20, 1.0], [10, 21, 1.0], [11, 22, 1.0], [11, 23, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][c:1]1[c:2]([c:3]([c:4]([c:5]([c:6]1[N:7]([H:17])[H:18])[H:16])[H:15])[S:8][C:9]([H:19])([H:20])[C:10](=[N+:11]([H:21])[H:22])[N:12]([H:23])[H:24])[H:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [3.14842024, -2.36954505, -0.39257092, 5.14565879, -3.53037843, 0.80235588, 5.56012721, -3.18596484, 3.37908984, 3.8855567, -1.6803512, 4.74248745, 1.88310383, -0.51179836, 3.56387134, 1.48014432, -0.83208683, 0.96869168, -0.46055234, 0.39240175, -0.22693787, 8.08677019, -4.75397419, 4.92362748, 10.59640951, -2.36337611, 4.60702923, 12.94836745, -3.37021163, 5.82834192, 14.49943475, -4.75989853, 4.49859157, 13.3751863, -2.89260912, 8.21469072, 2.85942562, -2.65072449, -2.38384787, 6.38451443, -4.7296552, -0.2712976, 4.14124529, -1.43638912, 6.74269947, 0.61192627, 0.64882753, 4.64313976, -1.88014941, 1.02536072, 0.83281775, -1.00473453, -0.26135567, -1.90486482, 10.0418652, -0.62263626, 5.51782152, 10.96283892, -1.97433658, 2.63648183, 16.0395666, -5.56201569, 5.23841011, 14.10772878, -5.17220635, 2.70094751, 12.13588506, -1.88659116, 9.21768928, 14.8545745, -3.59745992, 9.15156079], 'id': 123357038, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][c:1]1[c:2]([c:3]([c:4]([c:5]([c:6]1[N:7]([H:17])[H:18])[H:16])[H:15])[S:8][C:9]([H:19])([H:20])[C:10](=[N+:11]([H:21])[H:22])[N:12]([H:23])[H:24])[H:14]', 'molecular_formula': 'C8H12N3S', 'molecule_hash': 'fff19b97b95f98086bfef18f73f2636a333bc573'}, 'molecular_charge': 1.0, 'molecular_multiplicity': 1, 'name': 'C8H12N3S', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'S', 'C', 'C', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-nagl2-67555bcd7f-sp5gb *** at Thu Oct 31 10:50:22 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => 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 => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-6, 9-10 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 7, 11-12 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 8 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-24 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 25600 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 3.148420240000 -2.369545050000 -0.392570920000 12.000000000000 C 5.145658790000 -3.530378430000 0.802355880000 12.000000000000 C 5.560127210000 -3.185964840000 3.379089840000 12.000000000000 C 3.885556700000 -1.680351200000 4.742487450000 12.000000000000 C 1.883103830000 -0.511798360000 3.563871340000 12.000000000000 C 1.480144320000 -0.832086830000 0.968691680000 12.000000000000 N -0.460552340000 0.392401750000 -0.226937870000 14.003074004430 S 8.086770190000 -4.753974190000 4.923627480000 31.972071174400 C 10.596409510000 -2.363376110000 4.607029230000 12.000000000000 C 12.948367450000 -3.370211630000 5.828341920000 12.000000000000 N 14.499434750000 -4.759898530000 4.498591570000 14.003074004430 N 13.375186300000 -2.892609120000 8.214690720000 14.003074004430 H 2.859425620000 -2.650724490000 -2.383847870000 1.007825032230 H 6.384514430000 -4.729655200000 -0.271297600000 1.007825032230 H 4.141245290000 -1.436389120000 6.742699470000 1.007825032230 H 0.611926270000 0.648827530000 4.643139760000 1.007825032230 H -1.880149410000 1.025360720000 0.832817750000 1.007825032230 H -1.004734530000 -0.261355670000 -1.904864820000 1.007825032230 H 10.041865200000 -0.622636260000 5.517821520000 1.007825032230 H 10.962838920000 -1.974336580000 2.636481830000 1.007825032230 H 16.039566600000 -5.562015690000 5.238410110000 1.007825032230 H 14.107728780000 -5.172206350000 2.700947510000 1.007825032230 H 12.135885060000 -1.886591160000 9.217689280000 1.007825032230 H 14.854574500000 -3.597459920000 9.151560790000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.08044 B = 0.00334 C = 0.00330 [cm^-1] Rotational constants: A = 2411.55543 B = 100.16462 C = 98.86038 [MHz] Nuclear repulsion = 754.750303367244214 Charge = 1 Multiplicity = 1 Electrons = 96 Nalpha = 48 Nbeta = 48 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 244 Number of basis functions: 662 Number of Cartesian functions: 747 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 5 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1013202 Total Blocks = 7559 Max Points = 256 Max Functions = 506 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-6, 9-10 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 7, 11-12 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 8 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-24 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 1.666072 -1.253909 -0.207740 2.118050 6.00 2.722965 -1.868196 0.424588 2.118050 6.00 2.942293 -1.685940 1.788137 2.118050 6.00 2.056148 -0.889204 2.509616 2.118050 6.00 0.996496 -0.270832 1.885919 2.118050 6.00 0.783259 -0.440321 0.512610 2.118050 7.00 -0.243714 0.207650 -0.120090 2.013000 16.00 4.279334 -2.515695 2.605471 2.219250 6.00 5.607378 -1.250645 2.437935 2.118050 6.00 6.851981 -1.783439 3.084226 2.118050 7.00 7.672770 -2.518830 2.380552 2.013000 7.00 7.077844 -1.530703 4.347027 2.013000 1.00 1.513143 -1.402703 -1.261478 1.587300 1.00 3.378540 -2.502826 -0.143565 1.587300 1.00 2.191453 -0.760104 3.568083 1.587300 1.00 0.323817 0.343345 2.457044 1.587300 1.00 -0.994932 0.542598 0.440708 1.587300 1.00 -0.531683 -0.138303 -1.008011 1.587300 1.00 5.313926 -0.329485 2.919905 1.587300 1.00 5.801285 -1.044774 1.395166 1.587300 1.00 8.487773 -2.943292 2.772047 1.587300 1.00 7.465489 -2.737014 1.429280 1.587300 1.00 6.422034 -0.998341 4.877791 1.587300 1.00 7.860702 -1.903694 4.842797 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 3.148420 -2.369545 -0.392571 4.002534 6.00 5.145659 -3.530378 0.802356 4.002534 6.00 5.560127 -3.185965 3.379090 4.002534 6.00 3.885557 -1.680351 4.742487 4.002534 6.00 1.883104 -0.511798 3.563871 4.002534 6.00 1.480144 -0.832087 0.968692 4.002534 7.00 -0.460552 0.392402 -0.226938 3.804019 16.00 8.086770 -4.753974 4.923627 4.193775 6.00 10.596410 -2.363376 4.607029 4.002534 6.00 12.948367 -3.370212 5.828342 4.002534 7.00 14.499435 -4.759899 4.498592 3.804019 7.00 13.375186 -2.892609 8.214691 3.804019 1.00 2.859426 -2.650724 -2.383848 2.999562 1.00 6.384514 -4.729655 -0.271298 2.999562 1.00 4.141245 -1.436389 6.742699 2.999562 1.00 0.611926 0.648828 4.643140 2.999562 1.00 -1.880149 1.025361 0.832818 2.999562 1.00 -1.004735 -0.261356 -1.904865 2.999562 1.00 10.041865 -0.622636 5.517822 2.999562 1.00 10.962839 -1.974337 2.636482 2.999562 1.00 16.039567 -5.562016 5.238410 2.999562 1.00 14.107729 -5.172206 2.700948 2.999562 1.00 12.135885 -1.886591 9.217689 2.999562 1.00 14.854575 -3.597460 9.151561 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 9.437 GiB; user supplied 9.437 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 9663 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 18.9748 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 385 Number of basis functions: 1175 Number of Cartesian functions: 1386 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 4.743 [GiB]. Minimum eigenvalue in the overlap matrix is 5.0306985970E-07. Reciprocal condition number of the overlap matrix is 3.0857002894E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 662 662 ------------------------- Total 662 662 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -874.24126401529838 -8.74241e+02 0.00000e+00 @DF-RKS iter 1: -873.91598391139871 3.25280e-01 1.65834e-03 ADIIS/DIIS @DF-RKS iter 2: -874.35082018530625 -4.34836e-01 6.59547e-03 ADIIS/DIIS @DF-RKS iter 3: -880.77253279557374 -6.42171e+00 5.56065e-03 ADIIS/DIIS @DF-RKS iter 4: -887.27132818582811 -6.49880e+00 9.10328e-03 ADIIS/DIIS @DF-RKS iter 5: -900.50013450434426 -1.32288e+01 9.67860e-03 ADIIS/DIIS @DF-RKS iter 6: -902.39126430650867 -1.89113e+00 9.18600e-03 ADIIS/DIIS @DF-RKS iter 7: -903.11529060943508 -7.24026e-01 9.17039e-03 ADIIS/DIIS @DF-RKS iter 8: -903.21651705703698 -1.01226e-01 9.17298e-03 ADIIS/DIIS @DF-RKS iter 9: -903.27178902178616 -5.52720e-02 9.17030e-03 ADIIS/DIIS @DF-RKS iter 10: -903.42288508298384 -1.51096e-01 9.14828e-03 ADIIS/DIIS @DF-RKS iter 11: -903.36719414755373 5.56909e-02 9.13910e-03 ADIIS/DIIS @DF-RKS iter 12: -916.34410275759467 -1.29769e+01 1.46093e-02 ADIIS/DIIS @DF-RKS iter 13: -923.85520968856929 -7.51111e+00 9.89012e-03 ADIIS/DIIS @DF-RKS iter 14: -939.02142027241189 -1.51662e+01 8.78555e-03 ADIIS/DIIS @DF-RKS iter 15: -949.78041196522804 -1.07590e+01 7.24629e-03 ADIIS/DIIS @DF-RKS iter 16: -953.70598631837549 -3.92557e+00 4.11413e-03 ADIIS/DIIS @DF-RKS iter 17: -954.96603159526126 -1.26005e+00 4.33765e-03 ADIIS/DIIS @DF-RKS iter 18: -960.35318085764823 -5.38715e+00 2.93649e-03 ADIIS/DIIS @DF-RKS iter 19: -961.39678368888622 -1.04360e+00 1.96823e-03 ADIIS/DIIS @DF-RKS iter 20: -961.86944288580094 -4.72659e-01 2.16171e-03 ADIIS/DIIS @DF-RKS iter 21: -962.93120328888904 -1.06176e+00 1.90836e-03 ADIIS/DIIS @DF-RKS iter 22: -963.00149700850034 -7.02937e-02 1.94353e-03 ADIIS/DIIS @DF-RKS iter 23: -962.94773482733194 5.37622e-02 1.87795e-03 ADIIS/DIIS @DF-RKS iter 24: -963.00391088016590 -5.61761e-02 1.82667e-03 ADIIS/DIIS @DF-RKS iter 25: -963.04956267835337 -4.56518e-02 1.84501e-03 ADIIS/DIIS @DF-RKS iter 26: -962.88004129943067 1.69521e-01 1.79145e-03 ADIIS/DIIS @DF-RKS iter 27: -962.68808717873287 1.91954e-01 1.80577e-03 ADIIS/DIIS @DF-RKS iter 28: -962.69681922727489 -8.73205e-03 1.79303e-03 ADIIS/DIIS @DF-RKS iter 29: -962.65732020560961 3.94990e-02 1.78970e-03 ADIIS/DIIS @DF-RKS iter 30: -963.08101344420197 -4.23693e-01 1.68695e-03 ADIIS/DIIS @DF-RKS iter 31: -963.18790764395521 -1.06894e-01 1.68624e-03 ADIIS/DIIS @DF-RKS iter 32: -962.84623152813697 3.41676e-01 1.60745e-03 ADIIS/DIIS @DF-RKS iter 33: -962.43118081019747 4.15051e-01 1.62169e-03 ADIIS/DIIS @DF-RKS iter 34: -962.40089856650275 3.02822e-02 1.68387e-03 ADIIS/DIIS @DF-RKS iter 35: -962.40697152144708 -6.07295e-03 1.67051e-03 ADIIS/DIIS @DF-RKS iter 36: -962.76263579681745 -3.55664e-01 1.43073e-03 ADIIS/DIIS @DF-RKS iter 37: -962.85639211485511 -9.37563e-02 1.43275e-03 ADIIS/DIIS @DF-RKS iter 38: -963.01896503242961 -1.62573e-01 1.45793e-03 ADIIS/DIIS @DF-RKS iter 39: -963.19337639695902 -1.74411e-01 1.56285e-03 ADIIS/DIIS @DF-RKS iter 40: -962.75703834383194 4.36338e-01 1.50579e-03 ADIIS/DIIS @DF-RKS iter 41: -962.88296048349059 -1.25922e-01 1.53145e-03 ADIIS/DIIS @DF-RKS iter 42: -962.97126845288813 -8.83080e-02 1.59965e-03 ADIIS/DIIS @DF-RKS iter 43: -962.75069125328264 2.20577e-01 1.47934e-03 ADIIS/DIIS @DF-RKS iter 44: -962.63806023927668 1.12631e-01 1.45475e-03 ADIIS/DIIS @DF-RKS iter 45: -962.20808188680735 4.29978e-01 1.91406e-03 ADIIS/DIIS @DF-RKS iter 46: -962.00626460415231 2.01817e-01 2.16808e-03 ADIIS/DIIS @DF-RKS iter 47: -962.22986312204046 -2.23599e-01 1.98380e-03 ADIIS/DIIS @DF-RKS iter 48: -962.36705845486858 -1.37195e-01 1.78922e-03 ADIIS/DIIS @DF-RKS iter 49: -962.57985900119274 -2.12801e-01 1.58666e-03 ADIIS/DIIS @DF-RKS iter 50: -963.10762784112103 -5.27769e-01 1.46590e-03 ADIIS/DIIS @DF-RKS iter 51: -963.16256828461758 -5.49404e-02 1.40873e-03 ADIIS/DIIS @DF-RKS iter 52: -963.16985599540897 -7.28771e-03 1.41442e-03 ADIIS/DIIS @DF-RKS iter 53: -963.69745853948712 -5.27603e-01 2.05580e-03 ADIIS/DIIS @DF-RKS iter 54: -963.00256831508216 6.94890e-01 1.51372e-03 ADIIS/DIIS @DF-RKS iter 55: -963.04942105883651 -4.68527e-02 1.56573e-03 ADIIS/DIIS @DF-RKS iter 56: -963.08723318709917 -3.78121e-02 1.57508e-03 ADIIS/DIIS @DF-RKS iter 57: -962.91646682473868 1.70766e-01 1.45847e-03 ADIIS/DIIS @DF-RKS iter 58: -962.74443046326758 1.72036e-01 1.47571e-03 ADIIS/DIIS @DF-RKS iter 59: -962.63562029023728 1.08810e-01 1.51159e-03 ADIIS/DIIS @DF-RKS iter 60: -962.67088057442447 -3.52603e-02 1.49113e-03 ADIIS/DIIS @DF-RKS iter 61: -962.97055596717883 -2.99675e-01 1.44758e-03 ADIIS/DIIS @DF-RKS iter 62: -963.29456282968840 -3.24007e-01 1.83044e-03 ADIIS/DIIS @DF-RKS iter 63: -963.18389400262004 1.10669e-01 1.69887e-03 ADIIS/DIIS @DF-RKS iter 64: -963.33150750563573 -1.47614e-01 1.93700e-03 ADIIS/DIIS @DF-RKS iter 65: -963.34246862855503 -1.09611e-02 1.95152e-03 ADIIS/DIIS @DF-RKS iter 66: -963.49142720958798 -1.48959e-01 2.18153e-03 ADIIS/DIIS @DF-RKS iter 67: -963.47320782830593 1.82194e-02 2.14029e-03 ADIIS/DIIS @DF-RKS iter 68: -963.47981027937772 -6.60245e-03 2.15074e-03 ADIIS/DIIS @DF-RKS iter 69: -963.55710306673768 -7.72928e-02 2.19865e-03 ADIIS/DIIS @DF-RKS iter 70: -962.56633040930728 9.90773e-01 1.56899e-03 ADIIS/DIIS @DF-RKS iter 71: -962.25526228940907 3.11068e-01 1.90543e-03 ADIIS/DIIS @DF-RKS iter 72: -962.94273567682035 -6.87473e-01 1.60808e-03 ADIIS/DIIS @DF-RKS iter 73: -962.96532602103366 -2.25903e-02 1.75983e-03 ADIIS/DIIS @DF-RKS iter 74: -962.97958607855480 -1.42601e-02 1.74831e-03 ADIIS/DIIS @DF-RKS iter 75: -962.97334864152879 6.23744e-03 1.79110e-03 ADIIS/DIIS @DF-RKS iter 76: -962.97080550844316 2.54313e-03 1.80279e-03 ADIIS/DIIS @DF-RKS iter 77: -963.00656415832691 -3.57586e-02 1.80440e-03 ADIIS/DIIS @DF-RKS iter 78: -963.01022149144455 -3.65733e-03 1.80390e-03 ADIIS/DIIS @DF-RKS iter 79: -963.02251131011531 -1.22898e-02 1.88479e-03 ADIIS/DIIS @DF-RKS iter 80: -963.22308240472944 -2.00571e-01 2.18044e-03 ADIIS/DIIS @DF-RKS iter 81: -963.70454024169419 -4.81458e-01 2.23275e-03 ADIIS/DIIS @DF-RKS iter 82: -962.74893264562093 9.55608e-01 1.40088e-03 ADIIS/DIIS @DF-RKS iter 83: -961.99199806644697 7.56935e-01 2.23838e-03 ADIIS/DIIS @DF-RKS iter 84: -962.75791510504405 -7.65917e-01 1.87849e-03 ADIIS/DIIS @DF-RKS iter 85: -962.75873608936683 -8.20984e-04 1.79734e-03 ADIIS/DIIS @DF-RKS iter 86: -962.69728195867788 6.14541e-02 1.79835e-03 ADIIS/DIIS @DF-RKS iter 87: -962.71481630062590 -1.75343e-02 1.78817e-03 ADIIS/DIIS @DF-RKS iter 88: -962.71022494566034 4.59135e-03 1.77463e-03 ADIIS/DIIS @DF-RKS iter 89: -962.70207872896572 8.14622e-03 1.76338e-03 ADIIS/DIIS @DF-RKS iter 90: -962.71977008003955 -1.76914e-02 1.76157e-03 ADIIS/DIIS @DF-RKS iter 91: -962.79014791345628 -7.03778e-02 1.78701e-03 ADIIS/DIIS @DF-RKS iter 92: -964.07981827174547 -1.28967e+00 2.89768e-03 ADIIS/DIIS @DF-RKS iter 93: -962.71395572807864 1.36586e+00 1.62171e-03 ADIIS/DIIS @DF-RKS iter 94: -962.19313193975199 5.20824e-01 1.97123e-03 ADIIS/DIIS @DF-RKS iter 95: -962.44163628729643 -2.48504e-01 1.73238e-03 ADIIS/DIIS @DF-RKS iter 96: -962.48870699293457 -4.70707e-02 1.67498e-03 ADIIS/DIIS @DF-RKS iter 97: -962.31831308517417 1.70394e-01 1.86845e-03 ADIIS/DIIS @DF-RKS iter 98: -962.54079838666553 -2.22485e-01 1.72948e-03 ADIIS/DIIS @DF-RKS iter 99: -962.69056039314114 -1.49762e-01 1.67845e-03 ADIIS/DIIS @DF-RKS iter 100: -962.69022827189031 3.32121e-04 1.61588e-03 ADIIS/DIIS @DF-RKS iter 101: -962.67123755942964 1.89907e-02 1.58609e-03 ADIIS/DIIS @DF-RKS iter 102: -962.71432048358076 -4.30829e-02 1.61488e-03 ADIIS/DIIS @DF-RKS iter 103: -963.65234264717537 -9.38022e-01 2.18753e-03 ADIIS/DIIS @DF-RKS iter 104: -962.66635391487080 9.85989e-01 1.60561e-03 ADIIS/DIIS @DF-RKS iter 105: -962.51145361083036 1.54900e-01 1.74655e-03 ADIIS/DIIS @DF-RKS iter 106: -962.65289684999425 -1.41443e-01 1.75543e-03 ADIIS/DIIS @DF-RKS iter 107: -962.48775414388763 1.65143e-01 1.81839e-03 ADIIS/DIIS @DF-RKS iter 108: -962.23377264603175 2.53981e-01 2.03083e-03 ADIIS/DIIS @DF-RKS iter 109: -962.49901266940151 -2.65240e-01 1.80574e-03 ADIIS/DIIS @DF-RKS iter 110: -962.44627820651374 5.27345e-02 1.90864e-03 ADIIS/DIIS @DF-RKS iter 111: -962.60253566838458 -1.56257e-01 1.84579e-03 ADIIS/DIIS @DF-RKS iter 112: -962.70052157069563 -9.79859e-02 1.73884e-03 ADIIS/DIIS @DF-RKS iter 113: -962.56062570716131 1.39896e-01 1.85664e-03 ADIIS/DIIS @DF-RKS iter 114: -963.85982354435737 -1.29920e+00 2.68815e-03 ADIIS/DIIS @DF-RKS iter 115: -962.51680726475843 1.34302e+00 1.77495e-03 ADIIS/DIIS @DF-RKS iter 116: -962.44292761169709 7.38797e-02 1.85211e-03 ADIIS/DIIS @DF-RKS iter 117: -962.68580480770879 -2.42877e-01 1.86407e-03 ADIIS/DIIS @DF-RKS iter 118: -962.76488001914254 -7.90752e-02 1.86755e-03 ADIIS/DIIS @DF-RKS iter 119: -962.75810633761375 6.77368e-03 1.79285e-03 ADIIS/DIIS @DF-RKS iter 120: -962.73535037309534 2.27560e-02 1.80061e-03 ADIIS/DIIS @DF-RKS iter 121: -962.80372724965434 -6.83769e-02 1.80199e-03 ADIIS/DIIS @DF-RKS iter 122: -962.83035208905937 -2.66248e-02 1.75238e-03 ADIIS/DIIS @DF-RKS iter 123: -962.46506807026719 3.65284e-01 1.76148e-03 ADIIS/DIIS @DF-RKS iter 124: -962.53216427097027 -6.70962e-02 1.66332e-03 ADIIS/DIIS @DF-RKS iter 125: -964.25794141937422 -1.72578e+00 2.57767e-03 ADIIS/DIIS @DF-RKS iter 126: -962.61567157058835 1.64227e+00 1.58302e-03 ADIIS/DIIS @DF-RKS iter 127: -962.37063332465891 2.45038e-01 1.74675e-03 ADIIS/DIIS @DF-RKS iter 128: -962.79110359362244 -4.20470e-01 1.67752e-03 ADIIS/DIIS @DF-RKS iter 129: -962.89747200907618 -1.06368e-01 1.75717e-03 ADIIS/DIIS @DF-RKS iter 130: -962.89900051869586 -1.52851e-03 1.75558e-03 ADIIS/DIIS @DF-RKS iter 131: -962.86767151928450 3.13290e-02 1.82597e-03 ADIIS/DIIS @DF-RKS iter 132: -962.88108169896964 -1.34102e-02 1.86608e-03 ADIIS/DIIS @DF-RKS iter 133: -962.85745918527050 2.36225e-02 1.85916e-03 ADIIS/DIIS @DF-RKS iter 134: -962.68958247338207 1.67877e-01 1.81861e-03 ADIIS/DIIS @DF-RKS iter 135: -962.69998880202127 -1.04063e-02 1.81084e-03 ADIIS/DIIS @DF-RKS iter 136: -963.57442302030029 -8.74434e-01 2.09113e-03 ADIIS/DIIS @DF-RKS iter 137: -962.30979110505564 1.26463e+00 1.87073e-03 ADIIS/DIIS @DF-RKS iter 138: -961.75597879523389 5.53812e-01 2.39946e-03 ADIIS/DIIS @DF-RKS iter 139: -962.63932595164692 -8.83347e-01 1.67578e-03 ADIIS/DIIS @DF-RKS iter 140: -962.65369961221040 -1.43737e-02 1.72828e-03 ADIIS/DIIS @DF-RKS iter 141: -962.74613213284874 -9.24325e-02 1.72626e-03 ADIIS/DIIS @DF-RKS iter 142: -962.69067094557465 5.54612e-02 1.77958e-03 ADIIS/DIIS @DF-RKS iter 143: -962.59724271374091 9.34282e-02 1.77079e-03 ADIIS/DIIS @DF-RKS iter 144: -962.76488753908416 -1.67645e-01 1.72550e-03 ADIIS/DIIS @DF-RKS iter 145: -962.79678652596010 -3.18990e-02 1.68379e-03 ADIIS/DIIS @DF-RKS iter 146: -962.81920306769644 -2.24165e-02 1.68312e-03 ADIIS/DIIS @DF-RKS iter 147: -963.47337400714923 -6.54171e-01 2.10985e-03 ADIIS/DIIS @DF-RKS iter 148: -962.43819991603073 1.03517e+00 1.81385e-03 ADIIS/DIIS @DF-RKS iter 149: -962.26366447360283 1.74535e-01 1.80951e-03 ADIIS/DIIS @DF-RKS iter 150: -962.44927454966262 -1.85610e-01 1.62837e-03 ADIIS/DIIS @DF-RKS iter 151: -962.38059529774455 6.86793e-02 1.61252e-03 ADIIS/DIIS @DF-RKS iter 152: -962.46071040440825 -8.01151e-02 1.56213e-03 ADIIS/DIIS @DF-RKS iter 153: -962.60457512342487 -1.43865e-01 1.51145e-03 ADIIS/DIIS @DF-RKS iter 154: -962.24000361604749 3.64572e-01 1.84079e-03 ADIIS/DIIS @DF-RKS iter 155: -962.68064518677102 -4.40642e-01 1.46519e-03 ADIIS/DIIS @DF-RKS iter 156: -962.89230384582686 -2.11659e-01 1.74179e-03 ADIIS/DIIS @DF-RKS iter 157: -962.99710104642759 -1.04797e-01 1.77068e-03 ADIIS/DIIS @DF-RKS iter 158: -963.03463382090001 -3.75328e-02 1.73997e-03 ADIIS/DIIS @DF-RKS iter 159: -962.96980392945397 6.48299e-02 1.64179e-03 ADIIS/DIIS @DF-RKS iter 160: -962.75461273882559 2.15191e-01 1.61924e-03 ADIIS/DIIS @DF-RKS iter 161: -962.74178589352312 1.28268e-02 1.61188e-03 ADIIS/DIIS @DF-RKS iter 162: -962.78206616968691 -4.02803e-02 1.59551e-03 ADIIS/DIIS @DF-RKS iter 163: -962.79216297209166 -1.00968e-02 1.58020e-03 ADIIS/DIIS @DF-RKS iter 164: -962.79956450764382 -7.40154e-03 1.57516e-03 ADIIS/DIIS @DF-RKS iter 165: -961.85944846656912 9.40116e-01 2.11327e-03 ADIIS/DIIS @DF-RKS iter 166: -962.88583184270351 -1.02638e+00 1.61089e-03 ADIIS/DIIS @DF-RKS iter 167: -964.33308905522199 -1.44726e+00 3.19398e-03 ADIIS/DIIS @DF-RKS iter 168: -963.29711996781134 1.03597e+00 2.14787e-03 ADIIS/DIIS @DF-RKS iter 169: -963.25452809273020 4.25919e-02 2.12812e-03 ADIIS/DIIS @DF-RKS iter 170: -963.22824781402960 2.62803e-02 2.12281e-03 ADIIS/DIIS @DF-RKS iter 171: -963.18060552006841 4.76423e-02 2.13972e-03 ADIIS/DIIS @DF-RKS iter 172: -963.20750587814598 -2.69004e-02 2.18736e-03 ADIIS/DIIS @DF-RKS iter 173: -963.23357294924108 -2.60671e-02 2.14173e-03 ADIIS/DIIS @DF-RKS iter 174: -963.25836575894402 -2.47928e-02 2.28944e-03 ADIIS/DIIS @DF-RKS iter 175: -963.20530994927196 5.30558e-02 2.24481e-03 ADIIS/DIIS @DF-RKS iter 176: -962.31930724020242 8.86003e-01 1.78409e-03 ADIIS/DIIS @DF-RKS iter 177: -963.20114211848170 -8.81835e-01 1.97511e-03 ADIIS/DIIS @DF-RKS iter 178: -963.03722882389980 1.63913e-01 1.59932e-03 ADIIS/DIIS @DF-RKS iter 179: -963.33350721002012 -2.96278e-01 1.87666e-03 ADIIS/DIIS @DF-RKS iter 180: -963.28052211469947 5.29851e-02 1.79410e-03 ADIIS/DIIS @DF-RKS iter 181: -963.16141043462073 1.19112e-01 1.66502e-03 ADIIS/DIIS @DF-RKS iter 182: -962.92010574387029 2.41305e-01 1.44817e-03 ADIIS/DIIS @DF-RKS iter 183: -962.90238089176012 1.77249e-02 1.45387e-03 ADIIS/DIIS @DF-RKS iter 184: -962.65056967168744 2.51811e-01 1.49828e-03 ADIIS/DIIS @DF-RKS iter 185: -962.80678359177932 -1.56214e-01 1.45910e-03 ADIIS/DIIS @DF-RKS iter 186: -963.10413226483365 -2.97349e-01 1.65736e-03 ADIIS/DIIS @DF-RKS iter 187: -962.88067813151520 2.23454e-01 1.50869e-03 ADIIS/DIIS @DF-RKS iter 188: -962.70625548326063 1.74423e-01 1.53581e-03 ADIIS/DIIS @DF-RKS iter 189: -963.03814084268538 -3.31885e-01 1.57642e-03 ADIIS/DIIS @DF-RKS iter 190: -963.12296044004574 -8.48196e-02 1.68533e-03 ADIIS/DIIS @DF-RKS iter 191: -963.13641924432932 -1.34588e-02 1.68172e-03 ADIIS/DIIS @DF-RKS iter 192: -963.18744716194249 -5.10279e-02 1.69581e-03 ADIIS/DIIS @DF-RKS iter 193: -962.95996102145409 2.27486e-01 1.48163e-03 ADIIS/DIIS @DF-RKS iter 194: -962.90975976173695 5.02013e-02 1.41909e-03 ADIIS/DIIS @DF-RKS iter 195: -962.66544210737641 2.44318e-01 1.50681e-03 ADIIS/DIIS @DF-RKS iter 196: -962.72948039275343 -6.40383e-02 1.48049e-03 ADIIS/DIIS @DF-RKS iter 197: -962.69154387278024 3.79365e-02 1.49703e-03 ADIIS/DIIS @DF-RKS iter 198: -961.98012861804591 7.11415e-01 2.14421e-03 ADIIS/DIIS @DF-RKS iter 199: -962.48659408768526 -5.06465e-01 1.73801e-03 ADIIS/DIIS @DF-RKS iter 200: -962.71066193445415 -2.24068e-01 1.54557e-03 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 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3211, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **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 : {138770823} ------------------------------------- ------------------------------------- count : 1 unknown_error 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: Thursday, 31 October 2024 10:46AM Process ID: 265 Host: openff-qca-qm-jw-nagl2-67555bcd7f-lv5p9 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 25.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138771759', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_bs_radius_alpha': 5.0, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [1, 2, 2.0], [1, 14, 1.0], [2, 3, 1.0], [3, 4, 1.0], [3, 10, 2.0], [4, 5, 2.0], [4, 6, 2.0], [4, 7, 1.0], [7, 8, 1.0], [7, 9, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 2.0], [14, 15, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:16][c:15]1[c:2]([n:3][c:4]([c:11]([c:13]1[I:14])[H:12])[S:5](=[O:6])(=[O:7])[N:8]([H:9])[H:10])[H:1]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-0.70878302, -4.55401966, 0.02829449, -0.34703202, -2.52988175, 0.01607928, -2.37514682, -1.02552086, -0.00792891, -1.95165515, 1.44770924, -0.02297735, -4.86956423, 3.28390933, -0.05518034, -6.14332656, 2.88551059, 2.36433036, -6.11162979, 2.850842, -2.48519079, -3.74672565, 6.29292562, -0.06939069, -4.35329196, 7.18319523, -1.66636441, -4.37373023, 7.20582624, 1.50677703, 0.41783668, 2.60268951, -0.01589437, 0.588285, 4.64074336, -0.02946452, 2.5089981, 0.9865762, 0.00933215, 6.21575693, 2.51091759, 0.02245211, 2.13946532, -1.62478449, 0.02572803, 3.71444302, -2.93624946, 0.04540611], 'id': 123357808, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:16][c:15]1[c:2]([n:3][c:4]([c:11]([c:13]1[I:14])[H:12])[S:5](=[O:6])(=[O:7])[N:8]([H:9])[H:10])[H:1]', 'molecular_formula': 'C5H5IN2O2S', 'molecule_hash': '5f80839c623a4e31a372994a62c9381c401196ef'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C5H5IN2O2S', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['H', 'C', 'N', 'C', 'S', 'O', 'O', 'N', 'H', 'H', 'C', 'H', 'C', 'I', 'C', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-nagl2-67555bcd7f-lv5p9 *** at Thu Oct 31 10:46:09 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => 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 => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1, 9-10, 12, 16 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 2, 4, 11, 13, 15 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 3, 8 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 5 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 6-7 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 14 entry I line 2463 (ECP: line 3806) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 25600 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -0.708783020000 -4.554019660000 0.028294490000 1.007825032230 C -0.347032020000 -2.529881750000 0.016079280000 12.000000000000 N -2.375146820000 -1.025520860000 -0.007928910000 14.003074004430 C -1.951655150000 1.447709240000 -0.022977350000 12.000000000000 S -4.869564230000 3.283909330000 -0.055180340000 31.972071174400 O -6.143326560000 2.885510590000 2.364330360000 15.994914619570 O -6.111629790000 2.850842000000 -2.485190790000 15.994914619570 N -3.746725650000 6.292925620000 -0.069390690000 14.003074004430 H -4.353291960000 7.183195230000 -1.666364410000 1.007825032230 H -4.373730230000 7.205826240000 1.506777030000 1.007825032230 C 0.417836680000 2.602689510000 -0.015894370000 12.000000000000 H 0.588285000000 4.640743360000 -0.029464520000 1.007825032230 C 2.508998100000 0.986576200000 0.009332150000 12.000000000000 I 6.215756930000 2.510917590000 0.022452110000 126.904471900000 C 2.139465320000 -1.624784490000 0.025728030000 12.000000000000 H 3.714443020000 -2.936249460000 0.045406110000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02409 B = 0.00790 C = 0.00619 [cm^-1] Rotational constants: A = 722.08147 B = 236.91718 C = 185.47045 [MHz] Nuclear repulsion = 864.191393808220255 Charge = 0 Multiplicity = 1 Electrons = 106 Nalpha = 53 Nbeta = 53 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 190 Number of basis functions: 534 Number of Cartesian functions: 610 Spherical Harmonics?: true Max angular momentum: 3 Core potential: DEF2-TZVPPD Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 5 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 687756 Total Blocks = 5534 Max Points = 256 Max Functions = 465 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9-10, 12, 16 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4, 11, 13, 15 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 3, 8 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 5 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 6-7 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 14 entry I line 4980 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 1.00 -0.375072 -2.409883 0.014973 1.587300 6.00 -0.183641 -1.338756 0.008509 2.118050 7.00 -1.256874 -0.542682 -0.004196 2.013000 6.00 -1.032771 0.766095 -0.012159 2.118050 16.00 -2.576862 1.737770 -0.029200 2.219250 8.00 -3.250908 1.526946 1.251150 1.925000 8.00 -3.234135 1.508601 -1.315106 1.925000 7.00 -1.982682 3.330073 -0.036720 2.013000 1.00 -2.303663 3.801183 -0.881802 1.587300 1.00 -2.314478 3.813159 0.797352 1.587300 6.00 0.221110 1.377284 -0.008411 2.118050 1.00 0.311307 2.455776 -0.015592 1.587300 6.00 1.327705 0.522074 0.004938 2.118050 25.00 3.289237 1.328720 0.011881 2.475000 6.00 1.132156 -0.859799 0.013615 2.118050 1.00 1.965599 -1.553796 0.024028 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 1.00 -0.708783 -4.554020 0.028294 2.999562 6.00 -0.347032 -2.529882 0.016079 4.002534 7.00 -2.375147 -1.025521 -0.007929 3.804019 6.00 -1.951655 1.447709 -0.022977 4.002534 16.00 -4.869564 3.283909 -0.055180 4.193775 8.00 -6.143327 2.885511 2.364330 3.637723 8.00 -6.111630 2.850842 -2.485191 3.637723 7.00 -3.746726 6.292926 -0.069391 3.804019 1.00 -4.353292 7.183195 -1.666364 2.999562 1.00 -4.373730 7.205826 1.506777 2.999562 6.00 0.417837 2.602690 -0.015894 4.002534 1.00 0.588285 4.640743 -0.029465 2.999562 6.00 2.508998 0.986576 0.009332 4.002534 25.00 6.215757 2.510918 0.022452 4.677072 6.00 2.139465 -1.624784 0.025728 4.002534 1.00 3.714443 -2.936249 0.045406 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 6.392 GiB; user supplied 13.092 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 13405 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 11.6126 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 339 Number of basis functions: 1119 Number of Cartesian functions: 1381 Spherical Harmonics?: true Max angular momentum: 5 Cached 100.0% of DFT collocation blocks in 5.658 [GiB]. Minimum eigenvalue in the overlap matrix is 8.4543199574E-07. Reciprocal condition number of the overlap matrix is 5.3141641268E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 534 534 ------------------------- Total 534 534 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -1147.27154540534093 -1.14727e+03 0.00000e+00 @DF-RKS iter 1: -1148.68608130710868 -1.41454e+00 2.62297e-03 ADIIS/DIIS @DF-RKS iter 2: -1148.40034980939072 2.85731e-01 1.15747e-02 ADIIS/DIIS @DF-RKS iter 3: -1161.77440959728074 -1.33741e+01 1.10730e-02 ADIIS/DIIS @DF-RKS iter 4: -1173.73195677370609 -1.19575e+01 1.10708e-02 ADIIS/DIIS @DF-RKS iter 5: -1176.37139269800991 -2.63944e+00 9.64902e-03 ADIIS/DIIS @DF-RKS iter 6: -1176.88951211484823 -5.18119e-01 9.18162e-03 ADIIS/DIIS @DF-RKS iter 7: -1177.91507286187539 -1.02556e+00 8.63863e-03 ADIIS/DIIS @DF-RKS iter 8: -1177.89278682174859 2.22860e-02 8.54817e-03 ADIIS/DIIS @DF-RKS iter 9: -1177.86845219982297 2.43346e-02 8.54857e-03 ADIIS/DIIS @DF-RKS iter 10: -1178.09736446831516 -2.28912e-01 8.40990e-03 ADIIS/DIIS @DF-RKS iter 11: -1178.09153157357423 5.83289e-03 8.42874e-03 ADIIS/DIIS @DF-RKS iter 12: -1199.69961450008782 -2.16081e+01 1.17445e-02 ADIIS/DIIS @DF-RKS iter 13: -1203.93079766555775 -4.23118e+00 6.28343e-03 ADIIS/DIIS @DF-RKS iter 14: -1206.81169575039485 -2.88090e+00 1.34201e-02 ADIIS/DIIS @DF-RKS iter 15: -1224.10364185866183 -1.72919e+01 2.76026e-02 ADIIS/DIIS @DF-RKS iter 16: -1243.18117783117304 -1.90775e+01 1.91226e-02 ADIIS/DIIS @DF-RKS iter 17: -1253.01010488583006 -9.82893e+00 2.39854e-02 ADIIS/DIIS @DF-RKS iter 18: -1259.57633236757169 -6.56623e+00 1.76063e-02 ADIIS/DIIS @DF-RKS iter 19: -1255.89597346911455 3.68036e+00 1.92167e-02 ADIIS/DIIS @DF-RKS iter 20: -1257.40343794421938 -1.50746e+00 1.87109e-02 ADIIS/DIIS @DF-RKS iter 21: -1260.02723682573537 -2.62380e+00 1.76360e-02 ADIIS/DIIS @DF-RKS iter 22: -1263.28471667736267 -3.25748e+00 1.58615e-02 ADIIS/DIIS @DF-RKS iter 23: -1264.50828576401136 -1.22357e+00 1.54169e-02 ADIIS/DIIS @DF-RKS iter 24: -1273.66303803231926 -9.15475e+00 1.64568e-02 ADIIS/DIIS @DF-RKS iter 25: -1276.42833223330899 -2.76529e+00 8.14328e-03 ADIIS/DIIS @DF-RKS iter 26: -1280.19915791287849 -3.77083e+00 9.40452e-03 ADIIS/DIIS @DF-RKS iter 27: -1288.56906919402263 -8.36991e+00 4.06853e-03 ADIIS/DIIS @DF-RKS iter 28: -1289.78382804895864 -1.21476e+00 3.50062e-03 ADIIS/DIIS @DF-RKS iter 29: -1291.11282207415297 -1.32899e+00 1.11791e-03 ADIIS/DIIS @DF-RKS iter 30: -1291.16117175295904 -4.83497e-02 1.10635e-03 ADIIS/DIIS @DF-RKS iter 31: -1291.28182051313433 -1.20649e-01 5.76530e-04 ADIIS/DIIS @DF-RKS iter 32: -1291.31817619081357 -3.63557e-02 3.39841e-04 ADIIS/DIIS @DF-RKS iter 33: -1291.33512935762474 -1.69532e-02 2.21252e-04 ADIIS/DIIS @DF-RKS iter 34: -1291.34610911958657 -1.09798e-02 1.25645e-04 ADIIS/DIIS @DF-RKS iter 35: -1291.35485684210721 -8.74772e-03 6.98624e-05 DIIS @DF-RKS iter 36: -1291.35986221570897 -5.00537e-03 7.61558e-05 DIIS @DF-RKS iter 37: -1291.36477355353531 -4.91134e-03 6.16882e-05 DIIS @DF-RKS iter 38: -1291.37174627146669 -6.97272e-03 5.41138e-05 DIIS @DF-RKS iter 39: -1291.37650635892328 -4.76009e-03 4.51218e-05 DIIS @DF-RKS iter 40: -1291.37883113695284 -2.32478e-03 5.36823e-05 DIIS @DF-RKS iter 41: -1291.38200720976647 -3.17607e-03 3.96522e-05 DIIS @DF-RKS iter 42: -1291.38586568744427 -3.85848e-03 2.97766e-05 DIIS @DF-RKS iter 43: -1291.38768754611624 -1.82186e-03 2.15086e-05 DIIS @DF-RKS iter 44: -1291.38899698790419 -1.30944e-03 3.31146e-05 DIIS @DF-RKS iter 45: -1291.38884374479949 1.53243e-04 1.26256e-05 DIIS @DF-RKS iter 46: -1291.38902076740010 -1.77023e-04 1.34045e-05 DIIS @DF-RKS iter 47: -1291.38961373354664 -5.92966e-04 1.80427e-05 DIIS @DF-RKS iter 48: -1291.38970878151008 -9.50480e-05 1.58339e-05 DIIS @DF-RKS iter 49: -1291.3897808799 --- Too many errors; truncated here --- ```
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 commented 3 weeks ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-10-31 19:29 UTC

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

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
wb97x-d/def2-TZVPPD 1004 5 0 0 0 0 0
wb97x-d/def2-TZVPPD/ddx-water 940 34 0 35 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error 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: Thursday, 31 October 2024 12:47PM Process ID: 853 Host: openff-qca-qm-jw-nagl2-67555bcd7f-sp5gb PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 25.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138771770', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_bs_radius_alpha': 5.0, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 5, 2.0], [0, 12, 1.0], [1, 2, 2.0], [1, 13, 1.0], [2, 3, 1.0], [2, 8, 1.0], [3, 4, 2.0], [3, 6, 1.0], [4, 5, 1.0], [5, 14, 1.0], [6, 7, 2.0], [6, 15, 1.0], [8, 9, 2.0], [8, 10, 2.0], [8, 11, 1.0], [11, 16, 1.0], [11, 17, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][c:1]1[c:2]([c:3]([c:4]([n:5][c:6]1[H:15])[C:7](=[O:8])[H:16])[S:9](=[O:10])(=[O:11])[N:12]([H:17])[H:18])[H:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [3.12964341, -1.23355443, 5.58814366, 2.72960367, -0.13933842, 3.25399724, 0.5599777, -0.76426493, 1.92737289, -1.14171125, -2.478988, 3.00281987, -0.72721142, -3.50400495, 5.23344663, 1.33511426, -2.90777498, 6.49047102, -3.56944117, -3.29569109, 1.72170546, -4.97558, -4.74862234, 2.67729126, -0.06105161, 0.58382146, -1.09014899, 0.0245482, -1.40488504, -2.91787474, -2.25457346, 2.14570301, -0.86252675, 2.36826823, 2.44197189, -1.60638286, 4.78591735, -0.80011125, 6.67616675, 4.06291168, 1.16824991, 2.47361239, 1.57066296, -3.80331643, 8.29882643, -3.97174311, -2.49031685, -0.12039856, 3.37681855, 1.86850716, -3.10070507, 1.84418874, 4.25631277, -1.71838003], 'id': 123357868, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][c:1]1[c:2]([c:3]([c:4]([n:5][c:6]1[H:15])[C:7](=[O:8])[H:16])[S:9](=[O:10])(=[O:11])[N:12]([H:17])[H:18])[H:14]', 'molecular_formula': 'C6H6N2O3S', 'molecule_hash': 'c2787e5c1e5e849dabed533c652a43447ef7b601'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H6N2O3S', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'N', 'C', 'C', 'O', 'S', 'O', 'O', 'N', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-nagl2-67555bcd7f-sp5gb *** at Thu Oct 31 12:47:46 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => 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 => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-4, 6-7 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 5, 12 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 8, 10-11 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 9 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-18 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 25600 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 3.129643410000 -1.233554430000 5.588143660000 12.000000000000 C 2.729603670000 -0.139338420000 3.253997240000 12.000000000000 C 0.559977700000 -0.764264930000 1.927372890000 12.000000000000 C -1.141711250000 -2.478988000000 3.002819870000 12.000000000000 N -0.727211420000 -3.504004950000 5.233446630000 14.003074004430 C 1.335114260000 -2.907774980000 6.490471020000 12.000000000000 C -3.569441170000 -3.295691090000 1.721705460000 12.000000000000 O -4.975580000000 -4.748622340000 2.677291260000 15.994914619570 S -0.061051610000 0.583821460000 -1.090148990000 31.972071174400 O 0.024548200000 -1.404885040000 -2.917874740000 15.994914619570 O -2.254573460000 2.145703010000 -0.862526750000 15.994914619570 N 2.368268230000 2.441971890000 -1.606382860000 14.003074004430 H 4.785917350000 -0.800111250000 6.676166750000 1.007825032230 H 4.062911680000 1.168249910000 2.473612390000 1.007825032230 H 1.570662960000 -3.803316430000 8.298826430000 1.007825032230 H -3.971743110000 -2.490316850000 -0.120398560000 1.007825032230 H 3.376818550000 1.868507160000 -3.100705070000 1.007825032230 H 1.844188740000 4.256312770000 -1.718380030000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04154 B = 0.02057 C = 0.01500 [cm^-1] Rotational constants: A = 1245.35805 B = 616.76897 C = 449.72925 [MHz] Nuclear repulsion = 834.722515043470594 Charge = 0 Multiplicity = 1 Electrons = 96 Nalpha = 48 Nbeta = 48 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 205 Number of basis functions: 569 Number of Cartesian functions: 648 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 5 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 756212 Total Blocks = 5811 Max Points = 256 Max Functions = 498 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4, 6-7 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 5, 12 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 8, 10-11 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 9 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-18 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 1.656136 -0.652769 2.957118 2.118050 6.00 1.444444 -0.073735 1.721941 2.118050 6.00 0.296327 -0.404432 1.019922 2.118050 6.00 -0.604168 -1.311824 1.589024 2.118050 7.00 -0.384824 -1.854240 2.769421 2.013000 6.00 0.706512 -1.538728 3.434609 2.118050 6.00 -1.888867 -1.744005 0.911087 2.118050 8.00 -2.632964 -2.512863 1.416762 1.925000 16.00 -0.032307 0.308945 -0.576882 2.219250 8.00 0.012990 -0.743433 -1.544073 1.925000 8.00 -1.193069 1.135457 -0.456429 1.925000 7.00 1.253234 1.292236 -0.850061 2.013000 1.00 2.532598 -0.423401 3.532875 1.587300 1.00 2.150000 0.618211 1.308979 1.587300 1.00 0.831159 -2.012628 4.391550 1.587300 1.00 -2.101756 -1.317819 -0.063712 1.587300 1.00 1.786935 0.988771 -1.640822 1.587300 1.00 0.975903 2.252344 -0.909328 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 3.129643 -1.233554 5.588144 4.002534 6.00 2.729604 -0.139338 3.253997 4.002534 6.00 0.559978 -0.764265 1.927373 4.002534 6.00 -1.141711 -2.478988 3.002820 4.002534 7.00 -0.727211 -3.504005 5.233447 3.804019 6.00 1.335114 -2.907775 6.490471 4.002534 6.00 -3.569441 -3.295691 1.721705 4.002534 8.00 -4.975580 -4.748622 2.677291 3.637723 16.00 -0.061052 0.583821 -1.090149 4.193775 8.00 0.024548 -1.404885 -2.917875 3.637723 8.00 -2.254573 2.145703 -0.862527 3.637723 7.00 2.368268 2.441972 -1.606383 3.804019 1.00 4.785917 -0.800111 6.676167 2.999562 1.00 4.062912 1.168250 2.473612 2.999562 1.00 1.570663 -3.803316 8.298826 2.999562 1.00 -3.971743 -2.490317 -0.120399 2.999562 1.00 3.376819 1.868507 -3.100705 2.999562 1.00 1.844189 4.256313 -1.718380 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 7.039 GiB; user supplied 11.952 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 12239 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 10.2502 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 349 Number of basis functions: 1071 Number of Cartesian functions: 1274 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 6.798 [GiB]. Minimum eigenvalue in the overlap matrix is 6.6388477553E-07. Reciprocal condition number of the overlap matrix is 3.9639490584E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 569 569 ------------------------- Total 569 569 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -965.71923202230698 -9.65719e+02 0.00000e+00 @DF-RKS iter 1: -965.08735768062388 6.31874e-01 2.14427e-03 DIIS/ADIIS @DF-RKS iter 2: -965.21913519270663 -1.31778e-01 9.46351e-03 DIIS/ADIIS @DF-RKS iter 3: -978.82257946007348 -1.36034e+01 1.11077e-02 DIIS/ADIIS @DF-RKS iter 4: -1000.77026615981640 -2.19477e+01 1.66493e-02 DIIS/ADIIS @DF-RKS iter 5: -1053.82275984359262 -5.30525e+01 2.03181e-02 DIIS/ADIIS @DF-RKS iter 6: -1071.63808102017583 -1.78153e+01 1.37067e-02 DIIS/ADIIS @DF-RKS iter 7: -1065.57304099383373 6.06504e+00 1.52965e-02 DIIS/ADIIS @DF-RKS iter 8: -1067.97039114623885 -2.39735e+00 1.48099e-02 DIIS/ADIIS @DF-RKS iter 9: -1067.24043709485159 7.29954e-01 1.48838e-02 DIIS/ADIIS @DF-RKS iter 10: -1067.36159286025804 -1.21156e-01 1.48565e-02 DIIS/ADIIS @DF-RKS iter 11: -1067.33624755556457 2.53453e-02 1.48736e-02 DIIS/ADIIS @DF-RKS iter 12: -1101.49673381917592 -3.41605e+01 1.47933e-02 DIIS/ADIIS @DF-RKS iter 13: -1109.77048263334564 -8.27375e+00 9.04702e-03 DIIS/ADIIS @DF-RKS iter 14: -1101.47841523176976 8.29207e+00 9.82336e-03 DIIS/ADIIS @DF-RKS iter 15: -1112.48117418837978 -1.10028e+01 2.91104e-03 DIIS/ADIIS @DF-RKS iter 16: -1107.83275684932278 4.64842e+00 5.82757e-03 DIIS/ADIIS @DF-RKS iter 17: -1112.46406315596005 -4.63131e+00 4.66769e-03 DIIS/ADIIS @DF-RKS iter 18: -1113.92876767738744 -1.46470e+00 2.12195e-03 DIIS/ADIIS @DF-RKS iter 19: -1114.49257120311404 -5.63804e-01 3.70795e-03 DIIS/ADIIS @DF-RKS iter 20: -1114.76905087691193 -2.76480e-01 2.98945e-03 DIIS/ADIIS @DF-RKS iter 21: -1115.21276007940924 -4.43709e-01 1.57936e-03 DIIS/ADIIS @DF-RKS iter 22: -1115.32326057931550 -1.10500e-01 8.70095e-04 DIIS/ADIIS @DF-RKS iter 23: -1115.28444133550329 3.88192e-02 1.25976e-03 DIIS/ADIIS @DF-RKS iter 24: -1115.31661248652244 -3.21712e-02 1.04696e-03 DIIS/ADIIS @DF-RKS iter 25: -1115.33468343667937 -1.80710e-02 9.13271e-04 DIIS/ADIIS @DF-RKS iter 26: -1115.35421542034965 -1.95320e-02 7.67724e-04 DIIS/ADIIS @DF-RKS iter 27: -1115.38125066632369 -2.70352e-02 6.07386e-04 DIIS/ADIIS @DF-RKS iter 28: -1115.39882341868861 -1.75728e-02 4.44719e-04 DIIS/ADIIS @DF-RKS iter 29: -1115.40321193848945 -4.38852e-03 4.50579e-04 DIIS/ADIIS @DF-RKS iter 30: -1115.40326584696277 -5.39085e-05 4.63044e-04 DIIS/ADIIS @DF-RKS iter 31: -1115.40329667660717 -3.08296e-05 4.46138e-04 DIIS/ADIIS @DF-RKS iter 32: -1115.40174665095469 1.55003e-03 3.12705e-04 DIIS/ADIIS @DF-RKS iter 33: -1115.39944785460239 2.29880e-03 3.09228e-04 DIIS/ADIIS @DF-RKS iter 34: -1115.39702414645217 2.42371e-03 2.88143e-04 DIIS/ADIIS @DF-RKS iter 35: -1115.40467915025192 -7.65500e-03 2.23206e-04 DIIS/ADIIS @DF-RKS iter 36: -1115.41974990803737 -1.50708e-02 2.01427e-04 DIIS/ADIIS @DF-RKS iter 37: -1115.40136722502734 1.83827e-02 1.07489e-04 DIIS/ADIIS @DF-RKS iter 38: -1115.39281329520463 8.55393e-03 1.48688e-04 DIIS/ADIIS @DF-RKS iter 39: -1115.39723806260417 -4.42477e-03 1.24731e-04 DIIS/ADIIS @DF-RKS iter 40: -1115.41158600283552 -1.43479e-02 1.08774e-04 DIIS/ADIIS @DF-RKS iter 41: -1115.41540887773317 -3.82287e-03 1.29855e-04 DIIS/ADIIS @DF-RKS iter 42: -1115.40916114517677 6.24773e-03 1.00667e-04 DIIS/ADIIS @DF-RKS iter 43: -1115.40684753736105 2.31361e-03 9.40860e-05 DIIS @DF-RKS iter 44: -1115.40773181800864 -8.84281e-04 9.47501e-05 DIIS @DF-RKS iter 45: -1115.41116228249825 -3.43046e-03 1.07015e-04 DIIS/ADIIS @DF-RKS iter 46: -1115.41105728389198 1.04999e-04 1.14348e-04 DIIS/ADIIS @DF-RKS iter 47: -1115.41040501487191 6.52269e-04 1.19201e-04 DIIS/ADIIS @DF-RKS iter 48: -1115.40842570938321 1.97931e-03 1.16335e-04 DIIS/ADIIS @DF-RKS iter 49: -1115.40303125125092 5.39446e-03 1.15738e-04 DIIS/ADIIS @DF-RKS iter 50: -1115.39924179162699 3.78946e-03 1.25220e-04 DIIS/ADIIS @DF-RKS iter 51: -1115.40349856820580 -4.25678e-03 1.02935e-04 DIIS/ADIIS @DF-RKS iter 52: -1115.40020613036768 3.29244e-03 1.15690e-04 DIIS/ADIIS @DF-RKS iter 53: -1115.40294975583834 -2.74363e-03 1.07674e-04 DIIS/ADIIS @DF-RKS iter 54: -1115.40214845838091 8.01297e-04 1.07958e-04 DIIS/ADIIS @DF-RKS iter 55: -1115.40839803829772 -6.24958e-03 1.07978e-04 DIIS/ADIIS @DF-RKS iter 56: -1115.40968515154896 -1.28711e-03 1.09682e-04 DIIS/ADIIS @DF-RKS iter 57: -1115.40680945658141 2.87569e-03 1.05137e-04 DIIS/ADIIS @DF-RKS iter 58: -1115.40658606185116 2.23395e-04 1.11347e-04 DIIS/ADIIS @DF-RKS iter 59: -1115.40991739631340 -3.33133e-03 1.10767e-04 DIIS/ADIIS @DF-RKS iter 60: -1115.40866670760943 1.25069e-03 1.05498e-04 DIIS/ADIIS @DF-RKS iter 61: -1115.40689580624189 1.77090e-03 1.07498e-04 DIIS/ADIIS @DF-RKS iter 62: -1115.41168030890094 -4.78450e-03 1.22456e-04 DIIS/ADIIS @DF-RKS iter 63: -1115.41441015855617 -2.72985e-03 1.37469e-04 DIIS/ADIIS @DF-RKS iter 64: -1115.42581904013423 -1.14089e-02 2.29684e-04 DIIS/ADIIS @DF-RKS iter 65: -1115.38615747450103 3.96616e-02 2.03987e-04 DIIS/ADIIS @DF-RKS iter 66: -1115.40531050783920 -1.91530e-02 1.25492e-04 DIIS/ADIIS @DF-RKS iter 67: -1115.41026637684809 -4.95587e-03 1.21108e-04 DIIS/ADIIS @DF-RKS iter 68: -1115.40968480631841 5.81571e-04 1.18851e-04 DIIS/ADIIS @DF-RKS iter 69: -1115.40925762365760 4.27183e-04 1.21397e-04 DIIS/ADIIS @DF-RKS iter 70: -1115.41090192559841 -1.64430e-03 1.25234e-04 DIIS/ADIIS @DF-RKS iter 71: -1115.40874479597164 2.15713e-03 1.19681e-04 DIIS/ADIIS @DF-RKS iter 72: -1115.40651785517275 2.22694e-03 1.20880e-04 DIIS/ADIIS @DF-RKS iter 73: -1115.40605988244147 4.57973e-04 1.17826e-04 DIIS/ADIIS @DF-RKS iter 74: -1115.40482290701834 1.23698e-03 1.09165e-04 DIIS/ADIIS @DF-RKS iter 75: -1115.40506137581633 -2.38469e-04 1.08434e-04 DIIS/ADIIS @DF-RKS iter 76: -1115.40160891636651 3.45246e-03 1.17333e-04 DIIS/ADIIS @DF-RKS iter 77: -1115.40672975269217 -5.12084e-03 1.15045e-04 DIIS/ADIIS @DF-RKS iter 78: -1115.41235647856774 -5.62673e-03 1.31527e-04 DIIS/ADIIS @DF-RKS iter 79: -1115.40290867126259 9.44781e-03 1.21197e-04 DIIS/ADIIS @DF-RKS iter 80: -1115.39167763047135 1.12310e-02 1.67040e-04 DIIS/ADIIS @DF-RKS iter 81: -1115.40270585668100 -1.10282e-02 1.11075e-04 DIIS/ADIIS @DF-RKS iter 82: -1115.40361094417403 -9.05087e-04 1.10897e-04 DIIS/ADIIS @DF-RKS iter 83: -1115.40316999974425 4.40944e-04 1.12567e-04 DIIS/ADIIS @DF-RKS iter 84: -1115.40333824176901 -1.68242e-04 1.12959e-04 DIIS/ADIIS @DF-RKS iter 85: -1115.40341620868548 -7.79669e-05 1.11560e-04 DIIS/ADIIS @DF-RKS iter 86: -1115.39795029939751 5.46591e-03 1.32149e-04 DIIS/ADIIS @DF-RKS iter 87: -1115.40204871994865 -4.09842e-03 1.18464e-04 DIIS/ADIIS @DF-RKS iter 88: -1115.40901383426421 -6.96511e-03 1.02642e-04 DIIS/ADIIS @DF-RKS iter 89: -1115.40790504604956 1.10879e-03 9.98267e-05 DIIS @DF-RKS iter 90: -1115.41423549248839 -6.33045e-03 1.22304e-04 DIIS/ADIIS @DF-RKS iter 91: -1115.41951228379230 -5.27679e-03 1.63182e-04 DIIS/ADIIS @DF-RKS iter 92: -1115.40960119333590 9.91109e-03 1.40004e-04 DIIS/ADIIS @DF-RKS iter 93: -1115.40785189728103 1.74930e-03 1.29899e-04 DIIS/ADIIS @DF-RKS iter 94: -1115.40641476875521 1.43713e-03 1.39566e-04 DIIS/ADIIS @DF-RKS iter 95: -1115.40751524567304 -1.10048e-03 1.40178e-04 DIIS/ADIIS @DF-RKS iter 96: -1115.40633899874706 1.17625e-03 1.26482e-04 DIIS/ADIIS @DF-RKS iter 97: -1115.39426536299266 1.20736e-02 1.53424e-04 DIIS/ADIIS @DF-RKS iter 98: -1115.40461047057715 -1.03451e-02 1.03593e-04 DIIS/ADIIS @DF-RKS iter 99: -1115.40922470075407 -4.61423e-03 1.24028e-04 DIIS/ADIIS @DF-RKS iter 100: -1115.40816668045682 1.05802e-03 1.11965e-04 DIIS/ADIIS @DF-RKS iter 101: -1115.40610038052523 2.06630e-03 1.09493e-04 DIIS/ADIIS @DF-RKS iter 102: -1115.41258541347042 -6.48503e-03 1.19912e-04 DIIS/ADIIS @DF-RKS iter 103: -1115.42627849922746 -1.36931e-02 2.09187e-04 DIIS/ADIIS @DF-RKS iter 104: -1115.41019229612266 1.60862e-02 1.28821e-04 DIIS/ADIIS @DF-RKS iter 105: -1115.40982887174869 3.63424e-04 1.30985e-04 DIIS/ADIIS @DF-RKS iter 106: -1115.40902085765902 8.08014e-04 1.23785e-04 DIIS/ADIIS @DF-RKS iter 107: -1115.40976675049683 -7.45893e-04 1.26195e-04 DIIS/ADIIS @DF-RKS iter 108: -1115.39706350243205 1.27032e-02 1.60372e-04 DIIS/ADIIS @DF-RKS iter 109: -1115.41005537838805 -1.29919e-02 1.32515e-04 DIIS/ADIIS @DF-RKS iter 110: -1115.41085696118580 -8.01583e-04 1.39165e-04 DIIS/ADIIS @DF-RKS iter 111: -1115.41171284385791 -8.55883e-04 1.40645e-04 DIIS/ADIIS @DF-RKS iter 112: -1115.41181421491297 -1.01371e-04 1.39441e-04 DIIS/ADIIS @DF-RKS iter 113: -1115.41313988951424 -1.32567e-03 1.47248e-04 DIIS/ADIIS @DF-RKS iter 114: -1115.41202160612443 1.11828e-03 1.20500e-04 DIIS/ADIIS @DF-RKS iter 115: -1115.40926452993153 2.75708e-03 1.10919e-04 DIIS/ADIIS @DF-RKS iter 116: -1115.40570422195128 3.56031e-03 1.15445e-04 DIIS/ADIIS @DF-RKS iter 117: -1115.40969245809220 -3.98824e-03 1.12408e-04 DIIS/ADIIS @DF-RKS iter 118: -1115.40989709081487 -2.04633e-04 1.13069e-04 DIIS/ADIIS @DF-RKS iter 119: -1115.38880037324725 2.10967e-02 1.86464e-04 DIIS/ADIIS @DF-RKS iter 120: -1115.40814600498243 -1.93456e-02 1.11275e-04 DIIS/ADIIS @DF-RKS iter 121: -1115.41067882244670 -2.53282e-03 1.15030e-04 DIIS/ADIIS @DF-RKS iter 122: -1115.40784129957274 2.83752e-03 1.11235e-04 DIIS/ADIIS @DF-RKS iter 123: -1115.40688605299238 9.55247e-04 1.08172e-04 DIIS/ADIIS @DF-RKS iter 124: -1115.40623785873368 6.48194e-04 1.11893e-04 DIIS/ADIIS @DF-RKS iter 125: -1115.40686791276312 -6.30054e-04 1.08137e-04 DIIS/ADIIS @DF-RKS iter 126: -1115.40684146869148 2.64441e-05 1.07931e-04 DIIS/ADIIS @DF-RKS iter 127: -1115.40755734781987 -7.15879e-04 1.12830e-04 DIIS/ADIIS @DF-RKS iter 128: -1115.40870063070997 -1.14328e-03 1.17409e-04 DIIS/ADIIS @DF-RKS iter 129: -1115.40772684782564 9.73783e-04 1.11446e-04 DIIS/ADIIS @DF-RKS iter 130: -1115.35079526546997 5.69316e-02 4.24673e-04 DIIS/ADIIS @DF-RKS iter 131: -1115.40144284612916 -5.06476e-02 1.04808e-04 DIIS/ADIIS @DF-RKS iter 132: -1115.40624868112309 -4.80583e-03 8.96598e-05 DIIS @DF-RKS iter 133: -1115.40731586866286 -1.06719e-03 8.76664e-05 DIIS @DF-RKS iter 134: -1115.40135332401746 5.96254e-03 9.78731e-05 DIIS @DF-RKS iter 135: -1115.40128747917447 6.58448e-05 9.77294e-05 DIIS @DF-RKS iter 136: -1115.40526658321801 -3.97910e-03 9.09707e-05 DIIS @DF-RKS iter 137: -1115.40723389879372 -1.96732e-03 9.16866e-05 DIIS @DF-RKS iter 138: -1115.39760063665017 9.63326e-03 1.18959e-04 DIIS/ADIIS @DF-RKS iter 139: -1115.40210895916584 -4.50832e-03 9.87616e-05 DIIS @DF-RKS iter 140: -1115.40313553128021 -1.02657e-03 9.82851e-05 DIIS @DF-RKS iter 141: -1115.42652159548766 -2.33861e-02 2.00436e-04 DIIS/ADIIS @DF-RKS iter 142: -1115.41991105603734 6.61054e-03 1.80157e-04 DIIS/ADIIS @DF-RKS iter 143: -1115.41521131896252 4.69974e-03 1.35125e-04 DIIS/ADIIS @DF-RKS iter 144: -1115.41117967525815 4.03164e-03 1.20249e-04 DIIS/ADIIS @DF-RKS iter 145: -1115.41294142417837 -1.76175e-03 1.26748e-04 DIIS/ADIIS @DF-RKS iter 146: -1115.41015316042308 2.78826e-03 1.09074e-04 DIIS/ADIIS @DF-RKS iter 147: -1115.40944606312564 7.07097e-04 1.06486e-04 DIIS/ADIIS @DF-RKS iter 148: -1115.40820575574890 1.24031e-03 1.08196e-04 DIIS/ADIIS @DF-RKS iter 149: -1115.40693898557174 1.26677e-03 1.27588e-04 DIIS/ADIIS @DF-RKS iter 150: -1115.40596155321373 9.77432e-04 1.16926e-04 DIIS/ADIIS @DF-RKS iter 151: -1115.40222115767438 3.74040e-03 1.20058e-04 DIIS/ADIIS @DF-RKS iter 152: -1115.40041265090622 1.80851e-03 1.46397e-04 DIIS/ADIIS @DF-RKS iter 153: -1115.40609087588109 -5.67822e-03 1.36273e-04 DIIS/ADIIS @DF-RKS iter 154: -1115.40345263899462 2.63824e-03 1.36418e-04 DIIS/ADIIS @DF-RKS iter 155: -1115.40546655981416 -2.01392e-03 1.31487e-04 DIIS/ADIIS @DF-RKS iter 156: -1115.39409849018034 1.13681e-02 1.51914e-04 DIIS/ADIIS @DF-RKS iter 157: -1115.41066985838575 -1.65714e-02 1.05236e-04 DIIS/ADIIS @DF-RKS iter 158: -1115.41312557804417 -2.45572e-03 1.18815e-04 DIIS/ADIIS @DF-RKS iter 159: -1115.41776331651749 -4.63774e-03 1.42734e-04 DIIS/ADIIS @DF-RKS iter 160: -1115.40414345838190 1.36199e-02 1.15749e-04 DIIS/ADIIS @DF-RKS iter 161: -1115.40631888692928 -2.17543e-03 1.13386e-04 DIIS/ADIIS @DF-RKS iter 162: -1115.40661327638031 -2.94389e-04 1.15449e-04 DIIS/ADIIS @DF-RKS iter 163: -1115.40579464765938 8.18629e-04 1.20686e-04 DIIS/ADIIS @DF-RKS iter 164: -1115.40587205924976 -7.74116e-05 1.25932e-04 DIIS/ADIIS @DF-RKS iter 165: -1115.40480035812607 1.07170e-03 1.23355e-04 DIIS/ADIIS @DF-RKS iter 166: -1115.40408453209943 7.15826e-04 1.21416e-04 DIIS/ADIIS @DF-RKS iter 167: -1115.35999794808686 4.40866e-02 3.61654e-04 DIIS/ADIIS @DF-RKS iter 168: -1115.39717633457644 -3.71784e-02 1.29820e-04 DIIS/ADIIS @DF-RKS iter 169: -1115.39302898108735 4.14735e-03 1.50397e-04 DIIS/ADIIS @DF-RKS iter 170: -1115.40678986210355 -1.37609e-02 9.05172e-05 DIIS @DF-RKS iter 171: -1115.42467161856325 -1.78818e-02 1.86268e-04 DIIS/ADIIS @DF-RKS iter 172: -1115.41068867186868 1.39829e-02 1.24883e-04 DIIS/ADIIS @DF-RKS iter 173: -1115.41236160015501 -1.67293e-03 1.32685e-04 DIIS/ADIIS @DF-RKS iter 174: -1115.41251507305469 -1.53473e-04 1.35301e-04 DIIS/ADIIS @DF-RKS iter 175: -1115.41063450623051 1.88057e-03 1.31885e-04 DIIS/ADIIS @DF-RKS iter 176: -1115.41133886236071 -7.04356e-04 1.35675e-04 DIIS/ADIIS @DF-RKS iter 177: -1115.41148811920243 -1.49257e-04 1.34922e-04 DIIS/ADIIS @DF-RKS iter 178: -1115.40929697334695 2.19115e-03 1.22464e-04 DIIS/ADIIS @DF-RKS iter 179: -1115.41073629798962 -1.43932e-03 1.28034e-04 DIIS/ADIIS @DF-RKS iter 180: -1115.40011909595728 1.06172e-02 1.40484e-04 DIIS/ADIIS @DF-RKS iter 181: -1115.40642224049770 -6.30314e-03 1.35271e-04 DIIS/ADIIS @DF-RKS iter 182: -1115.39668235673844 9.73988e-03 1.48347e-04 DIIS/ADIIS @DF-RKS iter 183: -1115.40893073756115 -1.22484e-02 1.26119e-04 DIIS/ADIIS @DF-RKS iter 184: -1115.40883805343856 9.26841e-05 1.25907e-04 DIIS/ADIIS @DF-RKS iter 185: -1115.40932721528475 -4.89162e-04 1.25670e-04 DIIS/ADIIS @DF-RKS iter 186: -1115.40896872814437 3.58487e-04 1.25312e-04 DIIS/ADIIS @DF-RKS iter 187: -1115.40900747144360 -3.87433e-05 1.22937e-04 DIIS/ADIIS @DF-RKS iter 188: -1115.40705759303728 1.94988e-03 1.17678e-04 DIIS/ADIIS @DF-RKS iter 189: -1115.44841905914882 -4.13615e-02 3.98989e-04 DIIS/ADIIS @DF-RKS iter 190: -1115.41618394433090 3.22351e-02 1.83594e-04 DIIS/ADIIS @DF-RKS iter 191: -1115.41350442194857 2.67952e-03 1.68665e-04 DIIS/ADIIS @DF-RKS iter 192: -1115.41682842424734 -3.32400e-03 1.70448e-04 DIIS/ADIIS @DF-RKS iter 193: -1115.40424794547971 1.25805e-02 1.32185e-04 DIIS/ADIIS @DF-RKS iter 194: -1115.41063946774284 -6.39152e-03 1.37386e-04 DIIS/ADIIS @DF-RKS iter 195: -1115.42885040014676 -1.82109e-02 3.81916e-04 DIIS/ADIIS @DF-RKS iter 196: -1115.42048372382351 8.36668e-03 1.87279e-04 DIIS/ADIIS @DF-RKS iter 197: -1115.41384480948363 6.63891e-03 1.51854e-04 DIIS/ADIIS @DF-RKS iter 198: -1115.41795753148176 -4.11272e-03 2.59292e-04 DIIS/ADIIS @DF-RKS iter 199: -1115.41459794369689 3.35959e-03 2.01372e-04 DIIS/ADIIS @DF-RKS iter 200: -1115.40745454881562 7.14339e-03 1.46680e-04 DIIS/ADIIS PsiException: Could not converge SCF iterations in 200 iterations. Failed to converge. Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3211, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **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 : {138771770} ------------------------------------- ------------------------------------- count : 1 unknown_error 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: Thursday, 31 October 2024 12:43PM Process ID: 832 Host: openff-qca-qm-jw-nagl2-67555bcd7f-7x7kt PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 25.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138771572', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_bs_radius_alpha': 5.0, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 10, 1.0], [0, 11, 1.0], [0, 12, 1.0], [1, 2, 1.0], [1, 3, 1.0], [1, 13, 1.0], [2, 14, 1.0], [2, 15, 1.0], [2, 16, 1.0], [3, 4, 1.0], [4, 5, 2.0], [4, 8, 1.0], [5, 6, 1.0], [6, 7, 2.0], [7, 8, 1.0], [7, 9, 1.0], [9, 17, 1.0], [9, 18, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:11][C:1]([H:12])([H:13])[C:2]([H:14])([C:3]([H:15])([H:16])[H:17])[S:4][C:5]1=[N:6][N:7]=[C:8]([S:9]1)[N:10]([H:18])[H:19]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [1.77014949, 0.78400278, -0.0241771, 2.44561365, 1.79518743, 2.59680777, 5.217488, 1.34737283, 3.25426417, 1.62711215, 5.17336961, 2.61585059, 1.48075035, 5.81660642, 5.87272345, 1.67280143, 4.21931481, 7.64254036, 1.49077512, 5.25320703, 10.01444995, 1.12669874, 7.62701122, 9.96896663, 0.98228186, 8.91564979, 6.93496416, 0.73465609, 9.07819552, 12.08205336, -0.22266372, 1.0177512, -0.43271887, 2.84809612, 1.72842507, -1.49240927, 2.2136692, -1.21615258, -0.11210786, 1.25271863, 0.91953344, 4.00265702, 5.66952642, 2.08096878, 5.10704103, 6.45047146, 2.22871726, 1.87371114, 5.59793796, -0.67048152, 3.26111733, 1.54587084, 10.77931117, 12.07196529, 1.07811897, 8.12092134, 13.67265368], 'id': 123357749, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:11][C:1]([H:12])([H:13])[C:2]([H:14])([C:3]([H:15])([H:16])[H:17])[S:4][C:5]1=[N:6][N:7]=[C:8]([S:9]1)[N:10]([H:18])[H:19]', 'molecular_formula': 'C5H9N3S2', 'molecule_hash': '03ce44858ceab6de15fae55de6c30b4f0fed6b76'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C5H9N3S2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'S', 'C', 'N', 'N', 'C', 'S', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-nagl2-67555bcd7f-7x7kt *** at Thu Oct 31 12:43:05 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => 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 => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 8 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 4, 9 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 6-7, 10 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 11-19 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 25600 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.770149490000 0.784002780000 -0.024177100000 12.000000000000 C 2.445613650000 1.795187430000 2.596807770000 12.000000000000 C 5.217488000000 1.347372830000 3.254264170000 12.000000000000 S 1.627112150000 5.173369610000 2.615850590000 31.972071174400 C 1.480750350000 5.816606420000 5.872723450000 12.000000000000 N 1.672801430000 4.219314810000 7.642540360000 14.003074004430 N 1.490775120000 5.253207030000 10.014449950000 14.003074004430 C 1.126698740000 7.627011220000 9.968966630000 12.000000000000 S 0.982281860000 8.915649790000 6.934964160000 31.972071174400 N 0.734656090000 9.078195520000 12.082053360000 14.003074004430 H -0.222663720000 1.017751200000 -0.432718870000 1.007825032230 H 2.848096120000 1.728425070000 -1.492409270000 1.007825032230 H 2.213669200000 -1.216152580000 -0.112107860000 1.007825032230 H 1.252718630000 0.919533440000 4.002657020000 1.007825032230 H 5.669526420000 2.080968780000 5.107041030000 1.007825032230 H 6.450471460000 2.228717260000 1.873711140000 1.007825032230 H 5.597937960000 -0.670481520000 3.261117330000 1.007825032230 H 1.545870840000 10.779311170000 12.071965290000 1.007825032230 H 1.078118970000 8.120921340000 13.672653680000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05770 B = 0.00401 C = 0.00399 [cm^-1] Rotational constants: A = 1729.72251 B = 120.07940 C = 119.53644 [MHz] Nuclear repulsion = 707.720468333761914 Charge = 0 Multiplicity = 1 Electrons = 92 Nalpha = 46 Nbeta = 46 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 201 Number of basis functions: 551 Number of Cartesian functions: 622 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 5 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 809600 Total Blocks = 6230 Max Points = 256 Max Functions = 445 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 8 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 4, 9 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 6-7, 10 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 11-19 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 0.936723 0.414876 -0.012794 2.118050 6.00 1.294163 0.949972 1.374171 2.118050 6.00 2.760976 0.712999 1.722082 2.118050 16.00 0.861031 2.737629 1.384249 2.219250 6.00 0.783579 3.078016 3.107711 2.118050 7.00 0.885208 2.232765 4.044258 2.013000 7.00 0.788884 2.779877 5.299419 2.013000 6.00 0.596223 4.036041 5.275350 2.118050 16.00 0.519801 4.717959 3.669825 2.219250 7.00 0.388763 4.803974 6.393547 2.013000 1.00 -0.117829 0.538571 -0.228985 1.587300 1.00 1.507148 0.914643 -0.789749 1.587300 1.00 1.171423 -0.643560 -0.059325 1.587300 1.00 0.662910 0.486596 2.118115 1.587300 1.00 3.000184 1.101201 2.702530 1.587300 1.00 3.413442 1.179386 0.991525 1.587300 1.00 2.962301 -0.354804 1.725709 1.587300 1.00 0.818040 5.704166 6.388209 1.587300 1.00 0.570516 4.297407 7.235257 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 1.770149 0.784003 -0.024177 4.002534 6.00 2.445614 1.795187 2.596808 4.002534 6.00 5.217488 1.347373 3.254264 4.002534 16.00 1.627112 5.173370 2.615851 4.193775 6.00 1.480750 5.816606 5.872723 4.002534 7.00 1.672801 4.219315 7.642540 3.804019 7.00 1.490775 5.253207 10.014450 3.804019 6.00 1.126699 7.627011 9.968967 4.002534 16.00 0.982282 8.915650 6.934964 4.193775 7.00 0.734656 9.078196 12.082053 3.804019 1.00 -0.222664 1.017751 -0.432719 2.999562 1.00 2.848096 1.728425 -1.492409 2.999562 1.00 2.213669 -1.216153 -0.112108 2.999562 1.00 1.252719 0.919533 4.002657 2.999562 1.00 5.669526 2.080969 5.107041 2.999562 1.00 6.450471 2.228717 1.873711 2.999562 1.00 5.597938 -0.670482 3.261117 2.999562 1.00 1.545871 10.779311 12.071965 2.999562 1.00 1.078119 8.120921 13.672654 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 5.974 GiB; user supplied 12.098 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 12388 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 15.1495 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 330 Number of basis functions: 1024 Number of Cartesian functions: 1214 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 6.652 [GiB]. Minimum eigenvalue in the overlap matrix is 5.6983759610E-06. Reciprocal condition number of the overlap matrix is 3.7335414726E-07. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 551 551 ------------------------- Total 551 551 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -1156.35198549774759 -1.15635e+03 0.00000e+00 @DF-RKS iter 1: -1156.10927884645889 2.42707e-01 1.97284e-03 DIIS/ADIIS @DF-RKS iter 2: -1155.48464193601421 6.24637e-01 5.16341e-03 DIIS/ADIIS @DF-RKS iter 3: -1158.36824072454579 -2.88360e+00 3.36146e-03 DIIS/ADIIS @DF-RKS iter 4: -1159.62755549407029 -1.25931e+00 3.70091e-03 DIIS/ADIIS @DF-RKS iter 5: -1159.08331940288986 5.44236e-01 3.46835e-03 DIIS/ADIIS @DF-RKS iter 6: -1159.05626434074952 2.70551e-02 3.46383e-03 DIIS/ADIIS @DF-RKS iter 7: -1159.08456501356727 -2.83007e-02 3.45230e-03 DIIS/ADIIS @DF-RKS iter 8: -1158.97075388961184 1.13811e-01 3.46424e-03 DIIS/ADIIS @DF-RKS iter 9: -1158.96686425965549 3.88963e-03 3.43671e-03 DIIS/ADIIS @DF-RKS iter 10: -1158.91701395600171 4.98503e-02 3.45723e-03 DIIS/ADIIS @DF-RKS iter 11: -1158.86821631895509 4.87976e-02 3.38497e-03 DIIS/ADIIS @DF-RKS iter 12: -1169.67863844637577 -1.08104e+01 1.14422e-02 DIIS/ADIIS @DF-RKS iter 13: -1172.27707912804112 -2.59844e+00 8.71234e-03 DIIS/ADIIS @DF-RKS iter 14: -1177.45420265457778 -5.17712e+00 1.06502e-02 DIIS/ADIIS @DF-RKS iter 15: -1181.49199229448732 -4.03779e+00 1.08258e-02 DIIS/ADIIS @DF-RKS iter 16: -1185.53364538127198 -4.04165e+00 1.39288e-02 DIIS/ADIIS @DF-RKS iter 17: -1193.54224155014981 -8.00860e+00 1.51375e-02 DIIS/ADIIS @DF-RKS iter 18: -1198.20744094677889 -4.66520e+00 1.56122e-02 DIIS/ADIIS @DF-RKS iter 19: -1203.23130368109446 -5.02386e+00 1.68843e-02 DIIS/ADIIS @DF-RKS iter 20: -1206.61853499773974 -3.38723e+00 1.67349e-02 DIIS/ADIIS @DF-RKS iter 21: -1208.69920169151032 -2.08067e+00 1.67693e-02 DIIS/ADIIS @DF-RKS iter 22: -1207.53949269933605 1.15971e+00 1.61848e-02 DIIS/ADIIS @DF-RKS iter 23: -1217.08967605090857 -9.55018e+00 1.56487e-02 DIIS/ADIIS @DF-RKS iter 24: -1222.04093600592046 -4.95126e+00 1.44814e-02 DIIS/ADIIS @DF-RKS iter 25: -1227.51816387631811 -5.47723e+00 1.47826e-02 DIIS/ADIIS @DF-RKS iter 26: -1239.89245508115937 -1.23743e+01 1.17141e-02 DIIS/ADIIS @DF-RKS iter 27: -1242.43093604968885 -2.53848e+00 7.99988e-03 DIIS/ADIIS @DF-RKS iter 28: -1249.48287534498877 -7.05194e+00 6.19129e-03 DIIS/ADIIS @DF-RKS iter 29: -1251.88016564707095 -2.39729e+00 4.96795e-03 DIIS/ADIIS @DF-RKS iter 30: -1254.46182056598718 -2.58165e+00 4.07425e-03 DIIS/ADIIS @DF-RKS iter 31: -1255.47637253453991 -1.01455e+00 1.85710e-03 DIIS/ADIIS @DF-RKS iter 32: -1255.52464647750594 -4.82739e-02 2.08644e-03 DIIS/ADIIS @DF-RKS iter 33: -1256.04459772330938 -5.19951e-01 8.99863e-04 DIIS/ADIIS @DF-RKS iter 34: -1256.16609399766685 -1.21496e-01 2.34702e-04 DIIS/ADIIS @DF-RKS iter 35: -1256.17543161722392 -9.33762e-03 1.21482e-04 DIIS/ADIIS @DF-RKS iter 36: -1256.17943311340559 -4.00150e-03 5.20266e-05 DIIS @DF-RKS iter 37: -1256.18086122342538 -1.42811e-03 2.65857e-05 DIIS @DF-RKS iter 38: -1256.18149810389650 -6.36880e-04 1.47600e-05 DIIS @DF-RKS iter 39: -1256.18176435536679 -2.66251e-04 1.08734e-05 DIIS @DF-RKS iter 40: -1256.18199249252029 -2.28137e-04 6.92934e-06 DIIS @DF-RKS iter 41: -1256.18218313127818 -1.90639e-04 4.76511e-06 DIIS @DF-RKS iter 42: -1256.18221613167020 -3.30004e-05 3.10183e-06 DIIS @DF-RKS iter 43: -1256.18224636580044 -3.02341e-05 2.18906e-06 DIIS @DF-RKS iter 44: -1256.18225009988214 -3.73408e-06 1.00942e-06 DIIS @DF-RKS iter 45: -1256.18225050430578 -4.04424e-07 4.30281e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 91.9999417320 ; deviation = -5.827e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -90.960435 2A -90.759578 3A -46.385533 4A -16.935570 5A -16.934092 6A -16.724600 7A -14.739557 8A -13.925871 9A -12.693122 10A -12.596720 11A -12.523415 12A -12.469394 13A -12.459798 14A -10.252291 15A -9.826579 16A -9.697987 17A -9.607508 18A -7.792357 19A -7.780025 20A -7.757425 21A -7.578047 22A -7.570124 23A -7.532740 24A -6.703585 25A -6.063320 26A -5.009021 27A -4.789196 28A -4.322442 29A -3.879723 30A -3.814581 31A -3.597380 32A -3.277326 33A -3.106496 34A -3.076003 35A -2.877406 36A -2.837337 37A -2.777145 38A -2.718797 39A -2.693105 40A -2.640173 41A -2.580059 42A -2.529518 43A -2.434452 44A -2.408561 45A -2.350749 46A -2.275392 Virtual: 47A -2.140172 48A -2.098516 49A -2.007195 50A -2.000255 51A -1.993622 52A -1.971152 53A -1.908827 54A -1.871555 55A -1.839076 56A -1.825698 57A -1.777801 58A -1.773882 59A -1.733763 60A -1.721145 61A -1.690327 62A -1.673603 63A --- Too many errors; truncated here --- ```
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 commented 3 weeks ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-10-31 22:37 UTC

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

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
wb97x-d/def2-TZVPPD 1009 0 0 0 0 0 0
wb97x-d/def2-TZVPPD/ddx-water 973 3 0 33 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error 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: Thursday, 31 October 2024 09:59PM Process ID: 1063 Host: openff-qca-qm-jw-nagl2-67555bcd7f-dlj2h PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 25.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138770885', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_bs_radius_alpha': 5.0, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 8, 1.0], [0, 9, 1.0], [0, 10, 1.0], [1, 2, 1.0], [1, 4, 1.0], [1, 11, 1.0], [2, 3, 1.0], [2, 12, 1.0], [2, 13, 1.0], [3, 14, 1.0], [4, 5, 1.0], [4, 15, 1.0], [4, 16, 1.0], [5, 6, 2.0], [5, 7, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([C:3]([H:13])([H:14])[O:4][H:15])[C:5]([H:16])([H:17])[S:6](=[O:7])[O-:8]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.91350839, 0.0132068, -1.0478582, -0.26684812, 1.066584, -0.53185133, 1.73160507, -0.38727302, -2.00766626, 1.65307357, -2.98369094, -1.37627175, -0.07964938, 3.88491263, -1.15096058, -1.7287171, 5.95647006, 1.07590505, -0.39642288, 5.30895747, 3.48208267, -1.01770531, 8.47650446, 0.01968487, -4.31846406, 1.05144151, 0.02087344, -3.03778817, -1.96790478, -0.5378568, -3.3919964, 0.18616283, -3.04294676, 0.15336536, 0.84882534, 1.46266461, 3.58885132, 0.37981449, -1.57300735, 1.41821279, -0.15169277, -4.03190814, 2.95091318, -3.83007233, -2.26766001, -0.80342071, 4.28571161, -3.03364814, 1.86561115, 4.53902611, -1.066622], 'id': 89986786, 'identifiers': {'molecular_formula': 'C4H9O3S', 'molecule_hash': '4ac708ba163903d00dc9458c42337dbb482534c4'}, 'molecular_charge': -1.0, 'molecular_multiplicity': 1, 'name': 'C4H9O3S', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': 'v0.24.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'O', 'C', 'S', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-nagl2-67555bcd7f-dlj2h *** at Thu Oct 31 21:59:13 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => 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 => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 4, 7-8 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 6 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 9-17 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 25600 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.913508390000 0.013206800000 -1.047858200000 12.000000000000 C -0.266848120000 1.066584000000 -0.531851330000 12.000000000000 C 1.731605070000 -0.387273020000 -2.007666260000 12.000000000000 O 1.653073570000 -2.983690940000 -1.376271750000 15.994914619570 C -0.079649380000 3.884912630000 -1.150960580000 12.000000000000 S -1.728717100000 5.956470060000 1.075905050000 31.972071174400 O -0.396422880000 5.308957470000 3.482082670000 15.994914619570 O -1.017705310000 8.476504460000 0.019684870000 15.994914619570 H -4.318464060000 1.051441510000 0.020873440000 1.007825032230 H -3.037788170000 -1.967904780000 -0.537856800000 1.007825032230 H -3.391996400000 0.186162830000 -3.042946760000 1.007825032230 H 0.153365360000 0.848825340000 1.462664610000 1.007825032230 H 3.588851320000 0.379814490000 -1.573007350000 1.007825032230 H 1.418212790000 -0.151692770000 -4.031908140000 1.007825032230 H 2.950913180000 -3.830072330000 -2.267660010000 1.007825032230 H -0.803420710000 4.285711610000 -3.033648140000 1.007825032230 H 1.865611150000 4.539026110000 -1.066622000000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.11237 B = 0.01679 C = 0.01648 [cm^-1] Rotational constants: A = 3368.75937 B = 503.42174 C = 494.13511 [MHz] Nuclear repulsion = 485.109397913263251 Charge = -1 Multiplicity = 1 Electrons = 74 Nalpha = 37 Nbeta = 37 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 174 Number of basis functions: 472 Number of Cartesian functions: 530 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 5 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 730099 Total Blocks = 5639 Max Points = 256 Max Functions = 415 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 4, 7-8 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 6 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 9-17 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -1.541762 0.006989 -0.554503 2.118050 6.00 -0.141210 0.564412 -0.281444 2.118050 6.00 0.916326 -0.204936 -1.062411 2.118050 8.00 0.874769 -1.578901 -0.728292 1.925000 6.00 -0.042149 2.055807 -0.609062 2.118050 16.00 -0.914798 3.152028 0.569344 2.219250 8.00 -0.209778 2.809379 1.842639 1.925000 8.00 -0.538546 4.485573 0.010417 1.925000 1.00 -2.285233 0.556399 0.011046 1.587300 1.00 -1.607528 -1.041370 -0.284622 1.587300 1.00 -1.794967 0.098513 -1.610258 1.587300 1.00 0.081157 0.449179 0.774009 1.587300 1.00 1.899138 0.200989 -0.832400 1.587300 1.00 0.750486 -0.080272 -2.133594 1.587300 1.00 1.561556 -2.026787 -1.199994 1.587300 1.00 -0.425152 2.267901 -1.605337 1.587300 1.00 0.987239 2.401949 -0.564432 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -2.913508 0.013207 -1.047858 4.002534 6.00 -0.266848 1.066584 -0.531851 4.002534 6.00 1.731605 -0.387273 -2.007666 4.002534 8.00 1.653074 -2.983691 -1.376272 3.637723 6.00 -0.079649 3.884913 -1.150961 4.002534 16.00 -1.728717 5.956470 1.075905 4.193775 8.00 -0.396423 5.308957 3.482083 3.637723 8.00 -1.017705 8.476504 0.019685 3.637723 1.00 -4.318464 1.051442 0.020873 2.999562 1.00 -3.037788 -1.967905 -0.537857 2.999562 1.00 -3.391996 0.186163 -3.042947 2.999562 1.00 0.153365 0.848825 1.462665 2.999562 1.00 3.588851 0.379814 -1.573007 2.999562 1.00 1.418213 -0.151693 -4.031908 2.999562 1.00 2.950913 -3.830072 -2.267660 2.999562 1.00 -0.803421 4.285712 -3.033648 2.999562 1.00 1.865611 4.539026 -1.066622 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 3.803 GiB; user supplied 12.854 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 13162 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 8.3588 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 267 Number of basis functions: 821 Number of Cartesian functions: 970 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 5.896 [GiB]. Minimum eigenvalue in the overlap matrix is 3.8744441097E-06. Reciprocal condition number of the overlap matrix is 2.2261868519E-07. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 472 472 ------------------------- Total 472 472 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -781.26681417182101 -7.81267e+02 0.00000e+00 @DF-RKS iter 1: -781.28846715092425 -2.16530e-02 2.59049e-03 DIIS/ADIIS @DF-RKS iter 2: -779.29513704177100 1.99333e+00 6.99343e-03 DIIS/ADIIS @DF-RKS iter 3: -780.47080421935630 -1.17567e+00 2.78504e-03 DIIS/ADIIS @DF-RKS iter 4: -782.18673307502786 -1.71593e+00 1.30463e-02 DIIS/ADIIS @DF-RKS iter 5: -800.03653969757761 -1.78498e+01 1.33040e-02 DIIS/ADIIS @DF-RKS iter 6: -809.54589711327390 -9.50936e+00 1.24724e-02 DIIS/ADIIS @DF-RKS iter 7: -808.64306033927073 9.02837e-01 1.61801e-02 DIIS/ADIIS @DF-RKS iter 8: -819.15526155948385 -1.05122e+01 1.57262e-02 DIIS/ADIIS @DF-RKS iter 9: -824.14534586026014 -4.99008e+00 1.50799e-02 DIIS/ADIIS @DF-RKS iter 10: -824.24308234842772 -9.77365e-02 1.51087e-02 DIIS/ADIIS @DF-RKS iter 11: -824.72168008227720 -4.78598e-01 1.51242e-02 DIIS/ADIIS @DF-RKS iter 12: -828.06014597939941 -3.33847e+00 1.48505e-02 DIIS/ADIIS @DF-RKS iter 13: -829.67891600305711 -1.61877e+00 1.51088e-02 DIIS/ADIIS @DF-RKS iter 14: -839.99882552897816 -1.03199e+01 1.71526e-02 DIIS/ADIIS @DF-RKS iter 15: -857.12572888947500 -1.71269e+01 1.32124e-02 DIIS/ADIIS @DF-RKS iter 16: -860.14218603462700 -3.01646e+00 7.25765e-03 DIIS/ADIIS @DF-RKS iter 17: -858.37028978496164 1.77190e+00 9.56995e-03 DIIS/ADIIS @DF-RKS iter 18: -865.77528463592773 -7.40499e+00 6.02152e-03 DIIS/ADIIS @DF-RKS iter 19: -861.36490403832477 4.41038e+00 7.73001e-03 DIIS/ADIIS @DF-RKS iter 20: -868.50056924198191 -7.13567e+00 2.81889e-03 DIIS/ADIIS @DF-RKS iter 21: -869.31440850517060 -8.13839e-01 3.14962e-03 DIIS/ADIIS @DF-RKS iter 22: -869.91313049361486 -5.98722e-01 2.97152e-03 DIIS/ADIIS @DF-RKS iter 23: -870.07884083972090 -1.65710e-01 3.00866e-03 DIIS/ADIIS @DF-RKS iter 24: -869.67621992154398 4.02621e-01 2.87937e-03 DIIS/ADIIS @DF-RKS iter 25: -869.48958380645104 1.86636e-01 2.88472e-03 DIIS/ADIIS @DF-RKS iter 26: -869.48767364495507 1.91016e-03 2.88137e-03 DIIS/ADIIS @DF-RKS iter 27: -869.57749525941654 -8.98216e-02 2.90022e-03 DIIS/ADIIS @DF-RKS iter 28: -869.57156214709858 5.93311e-03 2.90826e-03 DIIS/ADIIS @DF-RKS iter 29: -869.52541408444415 4.61481e-02 2.74141e-03 DIIS/ADIIS @DF-RKS iter 30: -869.56226403299308 -3.68499e-02 2.68654e-03 DIIS/ADIIS @DF-RKS iter 31: -868.23809435845783 1.32417e+00 3.46811e-03 DIIS/ADIIS @DF-RKS iter 32: -869.61308117984299 -1.37499e+00 2.55794e-03 DIIS/ADIIS @DF-RKS iter 33: -869.73709765709089 -1.24016e-01 2.27858e-03 DIIS/ADIIS @DF-RKS iter 34: -870.28605815384753 -5.48960e-01 2.12299e-03 DIIS/ADIIS @DF-RKS iter 35: -870.67895446693092 -3.92896e-01 2.36265e-03 DIIS/ADIIS @DF-RKS iter 36: -870.47765365988084 2.01301e-01 2.40953e-03 DIIS/ADIIS @DF-RKS iter 37: -870.37675454395685 1.00899e-01 2.59179e-03 DIIS/ADIIS @DF-RKS iter 38: -870.41114175286395 -3.43872e-02 2.64587e-03 DIIS/ADIIS @DF-RKS iter 39: -870.07642469513928 3.34717e-01 3.14983e-03 DIIS/ADIIS @DF-RKS iter 40: -870.17471074524337 -9.82861e-02 3.07261e-03 DIIS/ADIIS @DF-RKS iter 41: -870.16064451989814 1.40662e-02 3.03937e-03 DIIS/ADIIS @DF-RKS iter 42: -869.90698994961554 2.53655e-01 3.26358e-03 DIIS/ADIIS @DF-RKS iter 43: -870.05687401010096 -1.49884e-01 3.14124e-03 DIIS/ADIIS @DF-RKS iter 44: -870.09722318873185 -4.03492e-02 3.10206e-03 DIIS/ADIIS @DF-RKS iter 45: -870.77686949890301 -6.79646e-01 2.28652e-03 DIIS/ADIIS @DF-RKS iter 46: -871.37334786614076 -5.96478e-01 8.18561e-04 DIIS/ADIIS @DF-RKS iter 47: -871.46196507789364 -8.86172e-02 4.05530e-04 DIIS/ADIIS @DF-RKS iter 48: -871.48366543761620 -2.17004e-02 4.38913e-04 DIIS/ADIIS @DF-RKS iter 49: -871.50149047967875 -1.78250e-02 2.30845e-04 DIIS/ADIIS @DF-RKS iter 50: -871.52159761986081 -2.01071e-02 1.16532e-04 DIIS/ADIIS @DF-RKS iter 51: -871.53172322267574 -1.01256e-02 8.15422e-05 DIIS @DF-RKS iter 52: -871.53731949643748 -5.59627e-03 5.89473e-05 DIIS @DF-RKS iter 53: -871.54051610667511 -3.19661e-03 4.32143e-05 DIIS @DF-RKS iter 54: -871.54210088133254 -1.58477e-03 2.95458e-05 DIIS @DF-RKS iter 55: -871.54244697789477 -3.46097e-04 1.53329e-05 DIIS @DF-RKS iter 56: -871.54261611622667 -1.69138e-04 1.42053e-05 DIIS @DF-RKS iter 57: -871.54269168329597 -7.55671e-05 2.29253e-06 DIIS @DF-RKS iter 58: -871.54269594058110 -4.25729e-06 1.26191e-06 DIIS @DF-RKS iter 59: -871.54270063904312 -4.69846e-06 8.44372e-07 DIIS @DF-RKS iter 60: -871.54269987685109 7.62192e-07 5.21223e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 74.0000558989 ; deviation = 5.590e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -91.884903 2A -27.415312 3A -23.238706 4A -22.840610 5A -22.730883 6A -22.504964 7A -15.393284 8A -13.548177 9A -13.539142 10A -13.365615 11A -13.180184 12A -12.801721 13A -10.768135 14A -9.455609 15A -8.747723 16A -8.704020 17A -8.691614 18A -8.279630 19A -7.841248 20A -6.548631 21A -5.307390 22A -4.773633 23A -4.737210 24A -4.389794 25A -4.126462 26A -4.012391 27A -3.972740 28A -3.879635 29A -3.865401 30A -3.773964 31A -3.645717 32A -3.610221 33A -3.515372 34A -3.475681 35A -3.422120 36A -3.327526 37A -3.225865 Virtual: 38A -3.056125 39A -3.036270 40A -2.976021 41A -2.951999 42A -2.900514 43A -2.878093 44A -2.869681 45A -2.840967 46A -2.782580 47A -2.768853 48A -2.733611 49A -2.724221 50A -2.660138 51A -2.656168 52A -2.592656 53A -2.577582 54A -2.536965 55A -2.496384 56A -2.450863 57A -2.410156 58A -2.392646 59A -2.345992 60A -2.308618 61A -2.253229 62A -2.216895 63A -2.178378 64A -2.113011 65A -2.072673 66A -1.991485 67A -1.956081 68A -1.920087 69A -1.912334 70A -1.888031 71A -1.854415 72A -1.774643 73A -1.764919 74A -1.704590 75A -1.673413 76A -1.649972 77A -1.625172 78A -1.602309 79A -1.593694 80A -1.544654 81A -1.508562 82A -1.487284 83A -1.459401 84A -1.400505 85A -1.357185 86A -1.333477 87A -1.308248 88A -1.273934 89A -1.247251 90A -1.238291 91A -1.221591 92A -1.220299 93A -1.197135 94A -1.169388 95A -1.144977 96A -1.122446 97A -1.108402 98A -1.087110 99A -1.060182 100A -1.026916 101A -1.020400 102A -0.995026 103A -0.964636 104A -0.944244 105A -0.934867 106A -0.927644 107A -0.919104 108A -0.883589 109A -0.859945 110A -0.825595 111A -0.823971 112A -0.807524 113A -0.793081 114A -0.768514 115A -0.741972 116A -0.737501 117A -0.713124 118A -0.685250 119A -0.677772 120A -0.649671 121A -0.634206 122A -0.613752 123A -0.603551 124A -0.588504 125A -0.563352 126A -0.551998 127A -0.542391 128A -0.518408 129A -0.511595 130A -0.491657 131A -0.474112 132A -0.467838 133A -0.463921 134A -0.443825 135A -0.426322 136A -0.417702 137A -0.414870 138A -0.394664 139A -0.380641 140A -0.368679 141A -0.344548 142A -0.337389 143A -0.309170 144A -0.301266 145A -0.288822 146A -0.283368 147A -0.259945 148A -0.254540 149A -0.232447 150A -0.225638 151A -0.209132 152A -0.183312 153A -0.170007 154A -0.161741 155A -0.146370 156A -0.144434 157A -0.125183 158A -0.111664 159A -0.093643 160A -0.070577 161A -0.056612 162A -0.047057 163A -0.028373 164A -0.022633 165A -0.017463 166A -0.000860 167A 0.010187 168A 0.018230 169A 0.024763 170A 0.038852 171A 0.056836 172A 0.066014 173A 0.090439 174A 0.103876 175A 0.114916 176A 0.125151 177A 0.134038 178A 0.149730 179A 0.155285 180A 0.168965 181A 0.171436 182A 0.192776 183A 0.198906 184A 0.200173 185A 0.212109 186A 0.225972 187A 0.233387 188A 0.245706 189A 0.254840 190A 0.255686 191A 0.271270 192A 0.276888 193A 0.286645 194A 0.291150 195A 0.301199 196A 0.306950 197A 0.323376 198A 0.324825 199A 0.339310 200A 0.347903 201A 0.358593 202A 0.366063 203A 0.372677 204A 0.386869 205A 0.395635 206A 0.400888 207A 0.415288 208A 0.433733 209A 0.436885 210A 0.446450 211A 0.451184 212A 0.470270 213A 0.478078 214A 0.485446 215A 0.496338 216A 0.501197 217A 0.518682 218A 0.525773 219A 0.532122 220A 0.556413 221A 0.561928 222A 0.586948 223A 0.589987 224A 0.604918 225A 0.617756 226A 0.623362 227A 0.637178 228A 0.642092 229A 0.666374 230A 0.673065 231A 0.685394 232A 0.698570 233A 0.701836 234A 0.721540 235A 0.726852 236A 0.745532 237A 0.747684 238A 0.767589 239A 0.776554 240A 0.777416 241A 0.799105 242A 0.814718 243A 0.833191 244A 0.841824 245A 0.847667 246A 0.875143 247A 0.881553 248A 0.886350 249A 0.899863 250A 0.920356 251A 0.932238 252A 0.943033 253A 0.956653 254A 0.967287 255A 0.967671 256A 0.993910 257A 0.999708 258A 1.011712 259A 1.017049 260A 1.037903 261A 1.060178 262A 1.061631 263A 1.065756 264A 1.085197 265A 1.106029 266A 1.113451 267A 1.121900 268A 1.150530 269A 1.160712 270A 1.167242 271A 1.181834 272A 1.194165 273A 1.220735 274A 1.234958 275A 1.246867 276A 1.270636 277A 1.286604 278A 1.298575 279A 1.308177 280A 1.334833 281A 1.356900 282A 1.371102 283A 1.388090 284A 1.407091 285A 1.411542 286A 1.437545 287A 1.455437 288A 1.461706 289A 1.484669 290A 1.495477 291A 1.510560 292A 1.530993 293A 1.548747 294A 1.552807 295A 1.570335 296A 1.577587 297A 1.610400 298A 1.625329 299A 1.659028 300A 1.662116 301A 1.686143 302A 1.716629 303A 1.729112 304A 1.739276 305A 1.772032 306A 1.778814 307A 1.788598 308A 1.819319 309A 1.841138 310A 1.862300 311A 1.883452 312A 1.903669 313A 1.909986 314A 1.930072 315A 1.949485 316A 1.970162 317A 1.975378 318A 1.987167 319A 2.021633 320A 2.051964 321A 2.094486 322A 2.104101 323A 2.126228 324A 2.141249 325A 2.158096 326A 2.166658 327A 2.179182 328A 2.213647 329A 2.222596 330A 2.250215 331A 2.254997 332A 2.285700 333A 2.310604 334A 2.321265 335A 2.352869 336A 2.368103 337A 2.384534 338A 2.399676 339A 2.412217 340A 2.431259 341A 2.457690 342A 2.467574 343A 2.492937 344A 2.500452 345A 2.540953 346A 2.570274 347A 2.580272 348A 2.589480 349A 2.603496 350A 2.611528 351A 2.653002 352A 2.696249 353A 2.698285 354A 2.703355 355A 2.739320 356A 2.744642 357A 2.762791 358A 2.781797 359A 2.792140 360A 2.800692 361A 2.832814 362A 2.835038 363A 2.850051 364A 2.855211 365A 2.870738 366A 2.885661 367A 2.899355 368A 2.937447 369A 2.954165 370A 2.974578 371A 2.988799 372A 3.010785 373A 3.030660 374A 3.037185 375A 3.060598 376A 3.077108 377A 3.115375 378A 3.118926 379A 3.133297 380A 3.160791 381A 3.170680 382A 3.197268 383A 3.214952 384A 3.229673 385A 3.256265 386A 3.259439 387A 3.286367 388A 3.304517 389A 3.332373 390A 3.354407 391A 3.379819 392A 3.436133 393A 3.461045 394A 3.481035 395A 3.504313 396A 3.534029 397A 3.562809 398A 3.572066 399A 3.594106 400A 3.595243 401A 3.616555 402A 3.659488 403A 3.679075 404A 3.697995 405A 3.734285 406A 3.750718 407A 3.781418 408A 3.843726 409A 3.857243 410A 3.876871 411A 3.907580 412A 3.911786 413A 3.928298 414A 3.942631 415A 3.968170 416A 3.992061 417A 3.998970 418A 4.030898 419A 4.056289 420A 4.083767 421A 4.129730 422A 4.156547 423A 4.193019 424A 4.211509 425A 4.257685 426A 4.260499 427A 4.280137 428A 4.326235 429A 4.360288 430A 4.404507 431A 4.412230 432A 4.467885 433A 4.523002 434A 4.556665 435A 4.571211 436A 4.629711 437A 4.690442 438A 4.737013 439A 4.748320 440A 4.786954 441A 4.795667 442A 4.867768 443A 4.914348 444A 4.935390 445A 5.000715 446A 5.032198 447A 5.089581 448A 5.191254 449A 5.305781 450A 5.344635 451A 5.421448 452A 5.566024 453A 5.579998 454A 5.767129 455A 5.828585 456A 5.872493 457A 6.079338 458A 6.281944 459A 6.589009 460A 6.938391 461A 7.123030 462A 7.476324 463A 7.672630 464A 10.306869 465A 19.349510 466A 20.442709 467A 20.559898 468A 20.636584 469A 21.323034 470A 40.232296 471A 40.575816 472A 41.207868 Final Occupation by Irrep: A DOCC [ 37 ] NA [ 37 ] NB [ 37 ] @DF-RKS Final Energy: -871.54269987685109 => Energetics <= Nuclear Repulsion Energy = 485.1093979132632512 One-Electron Energy = -1860.2208973014348885 Two-Electron Energy = 730.8448952198924644 DFT Exchange-Correlation Energy = -50.4293099082288805 Empirical Dispersion Energy = -0.0095595197579966 VV10 Nonlocal Energy = 0.0000000000000000 DD Solvation Energy = -176.8372262805851278 Total Energy = -871.5426998768510884 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the WB97X-D density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 36.4254183 -36.4930310 -0.0676127 Dipole Y : -330.5850758 214.5235833 -116.0614924 Dipole Z : 43.2206269 -8.2816822 34.9389446 Magnitude : 121.2064538 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -620.3708976 215.7383686 -404.6325290 Quadrupole XY : 368.1510786 -302.0723264 66.0787522 Quadrupole XZ : 103.7368451 -65.8204744 37.9163706 Quadrupole YY : -2494.8858101 1597.0030801 -897.8827300 Quadrupole YZ : 1.9857358 251.5755391 253.5612749 Quadrupole ZZ : -610.6889872 216.9965355 -393.6924517 Traceless XX : 621.6110007 -460.8409594 160.7700412 Traceless YY : -1252.9039118 920.4237520 -332.4801598 Traceless ZZ : 631.2929111 -459.5827926 171.7101185 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 C -3.99709 -3.99709 0.00000 13.99417 2 C 14.01838 14.01838 0.00000 -22.03677 3 C 7.20008 7.20008 0.00000 -8.40015 4 O 2.25419 2.25419 0.00000 3.49163 5 C 19.76718 19.76718 0.00000 -33.53436 6 S 9.88244 9.88244 0.00000 -3.76488 7 O 1.13889 1.13889 0.00000 5.72222 8 O 3.83100 3.83100 0.00000 0.33800 9 H -0.76364 -0.76364 0.00000 2.52728 10 H -0.29368 -0.29368 0.00000 1.58736 11 H 1.87874 1.87874 0.00000 -2.75748 12 H -0.41214 -0.41214 0.00000 1.82428 13 H -0.72530 -0.72530 0.00000 2.45061 14 H -3.51909 -3.51909 0.00000 8.03818 15 H 0.03790 0.03790 0.00000 0.92420 16 H -9.33157 -9.33157 0.00000 19.66313 17 H -3.96628 -3.96628 0.00000 8.93257 Total alpha = 37.00000, Total beta = 37.00000, Total charge = -1.00000 Lowdin Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 C 1.38205 1.38205 0.00000 3.23591 2 C 2.82653 2.82653 0.00000 0.34693 3 C 2.85698 2.85698 0.00000 0.28603 4 O 2.27649 2.27649 0.00000 3.44702 5 C 6.01597 6.01597 0.00000 -6.03194 6 S 9.56477 9.56477 0.00000 -3.12955 7 O 2.77276 2.77276 0.00000 2.45448 8 O 5.01912 5.01912 0.00000 -2.03824 9 H 0.14745 0.14745 0.00000 0.70511 10 H 0.03007 0.03007 0.00000 0.93986 11 H 0.08100 0.08100 0.00000 0.83801 12 H 0.16981 0.16981 0.00000 0.66037 13 H 0.16246 0.16246 0.00000 0.67507 14 H 0.69984 0.69984 0.00000 -0.39968 15 H 0.25585 0.25585 0.00000 0.48830 16 H 1.17893 1.17893 0.00000 -1.35786 17 H 1.55992 1.55992 0.00000 -2.11983 Total alpha = 37.00000, Total beta = 37.00000, Total charge = -1.00000 ==> Computing MBIS Charges <== Electron Count from Grid (Expected Number): 74.00389 (74.00000) Difference: 0.00389 WARNING: The number of electrons calculated using the grid (74.00389) differs from the number of electrons in the molecule by more than 0.001. Try increasing the number of radial or spherical points (mbis_radial_points and mbis_spherical_points options). 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 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3218, in run_scf_property oe.compute() RuntimeError: could not converge MBIS. desired 1e-08 but got 1.04022e-08 value for MBIS iterations iterations exceeded. allowed: 500 actual: 500 ids : {138770885} ------------------------------------- ------------------------------------- count : 1 unknown_error 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: Thursday, 31 October 2024 09:25PM Process ID: 265 Host: openff-qca-qm-jw-nagl2-67555bcd7f-vwn4q PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 25.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138771287', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_bs_radius_alpha': 5.0, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 4, 2.0], [0, 12, 1.0], [1, 2, 2.0], [1, 9, 1.0], [2, 3, 1.0], [2, 8, 1.0], [3, 4, 1.0], [3, 5, 1.0], [5, 6, 1.0], [5, 13, 1.0], [5, 14, 1.0], [6, 7, 1.0], [6, 15, 1.0], [6, 16, 1.0], [7, 8, 1.0], [7, 17, 1.0], [7, 18, 1.0], [9, 10, 2.0], [9, 11, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][C:1]1=[N:5][N:4]2[C:3](=[C:2]1[S:10](=[O:11])[O-:12])[O:9][C:8]([C:7]([C:6]2([H:14])[H:15])([H:16])[H:17])([H:18])[H:19]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.23159278, 3.58041961, -0.77690501, -0.49565183, 2.56604417, -2.53416041, 0.40624021, 0.50889659, -1.27599841, -0.71210985, 0.39125121, 1.01059374, -2.38502143, 2.29362118, 1.31982111, -0.42290491, -1.57292987, 2.85987677, 1.94215047, -3.08422548, 2.19126498, 2.01611683, -3.52608144, -0.65127388, 2.12880673, -1.22360913, -1.9627929, 0.21630821, 3.77972034, -5.66620257, 2.98696353, 4.22856585, -5.54984544, -1.33518882, 6.13665948, -5.60975614, -3.34902874, 5.2411358, -1.06402764, -0.27920913, -0.72346623, 4.71588041, -2.07832084, -2.79207911, 2.85829908, 3.62213696, -2.04150447, 2.73592511, 1.95122005, -4.87570899, 3.19330356, 3.6833754, -4.56721686, -1.20682526, 0.35950082, -4.58704282, -1.2528395], 'id': 123357385, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][C:1]1=[N:5][N:4]2[C:3](=[C:2]1[S:10](=[O:11])[O-:12])[O:9][C:8]([C:7]([C:6]2([H:14])[H:15])([H:16])[H:17])([H:18])[H:19]', 'molecular_formula': 'C6H7N2O3S', 'molecule_hash': 'e79180fe94258f58e02c80ddf3b5cc8215273c62'}, 'molecular_charge': -1.0, 'molecular_multiplicity': 1, 'name': 'C6H7N2O3S', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'N', 'C', 'C', 'C', 'O', 'S', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-nagl2-67555bcd7f-vwn4q *** at Thu Oct 31 21:25:24 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => 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 => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-3, 6-8 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 4-5 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 9, 11-12 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 10 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-19 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 25600 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.231592780000 3.580419610000 -0.776905010000 12.000000000000 C -0.495651830000 2.566044170000 -2.534160410000 12.000000000000 C 0.406240210000 0.508896590000 -1.275998410000 12.000000000000 N -0.712109850000 0.391251210000 1.010593740000 14.003074004430 N -2.385021430000 2.293621180000 1.319821110000 14.003074004430 C -0.422904910000 -1.572929870000 2.859876770000 12.000000000000 C 1.942150470000 -3.084225480000 2.191264980000 12.000000000000 C 2.016116830000 -3.526081440000 -0.651273880000 12.000000000000 O 2.128806730000 -1.223609130000 -1.962792900000 15.994914619570 S 0.216308210000 3.779720340000 -5.666202570000 31.972071174400 O 2.986963530000 4.228565850000 -5.549845440000 15.994914619570 O -1.335188820000 6.136659480000 -5.609756140000 15.994914619570 H -3.349028740000 5.241135800000 -1.064027640000 1.007825032230 H -0.279209130000 -0.723466230000 4.715880410000 1.007825032230 H -2.078320840000 -2.792079110000 2.858299080000 1.007825032230 H 3.622136960000 -2.041504470000 2.735925110000 1.007825032230 H 1.951220050000 -4.875708990000 3.193303560000 1.007825032230 H 3.683375400000 -4.567216860000 -1.206825260000 1.007825032230 H 0.359500820000 -4.587042820000 -1.252839500000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05949 B = 0.01453 C = 0.01212 [cm^-1] Rotational constants: A = 1783.36211 B = 435.74754 C = 363.40959 [MHz] Nuclear repulsion = 837.137186916834139 Charge = -1 Multiplicity = 1 Electrons = 98 Nalpha = 49 Nbeta = 49 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 212 Number of basis functions: 586 Number of Cartesian functions: 666 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 5 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 793963 Total Blocks = 6092 Max Points = 256 Max Functions = 496 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6-8 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 4-5 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 9, 11-12 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 10 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-19 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -1.180908 1.894676 -0.411120 2.118050 6.00 -0.262288 1.357892 -1.341020 2.118050 6.00 0.214973 0.269296 -0.675229 2.118050 7.00 -0.376832 0.207041 0.534783 2.013000 7.00 -1.262099 1.213732 0.698419 2.013000 6.00 -0.223792 -0.832359 1.513382 2.118050 6.00 1.027742 -1.632102 1.159567 2.118050 6.00 1.066883 -1.865922 -0.344639 2.118050 8.00 1.126516 -0.647506 -1.038665 1.925000 16.00 0.114465 2.000142 -2.998425 2.219250 8.00 1.580633 2.237661 -2.936852 1.925000 8.00 -0.706551 3.247380 -2.968555 1.925000 1.00 -1.772230 2.773490 -0.563059 1.587300 1.00 -0.147751 -0.382842 2.495536 1.587300 1.00 -1.099800 -1.477505 1.512547 1.587300 1.00 1.916752 -1.080318 1.447789 1.587300 1.00 1.032541 -2.580114 1.689823 1.587300 1.00 1.949158 -2.416867 -0.638624 1.587300 1.00 0.190240 -2.427359 -0.662974 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -2.231593 3.580420 -0.776905 4.002534 6.00 -0.495652 2.566044 -2.534160 4.002534 6.00 0.406240 0.508897 -1.275998 4.002534 7.00 -0.712110 0.391251 1.010594 3.804019 7.00 -2.385021 2.293621 1.319821 3.804019 6.00 -0.422905 -1.572930 2.859877 4.002534 6.00 1.942150 -3.084225 2.191265 4.002534 6.00 2.016117 -3.526081 -0.651274 4.002534 8.00 2.128807 -1.223609 -1.962793 3.637723 16.00 0.216308 3.779720 -5.666203 4.193775 8.00 2.986964 4.228566 -5.549845 3.637723 8.00 -1.335189 6.136659 -5.609756 3.637723 1.00 -3.349029 5.241136 -1.064028 2.999562 1.00 -0.279209 -0.723466 4.715880 2.999562 1.00 -2.078321 -2.792079 2.858299 2.999562 1.00 3.622137 -2.041504 2.735925 2.999562 1.00 1.951220 -4.875709 3.193304 2.999562 1.00 3.683375 -4.567217 -1.206825 2.999562 1.00 0.359501 -4.587043 -1.252840 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 7.518 GiB; user supplied 11.324 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 11596 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 11.1114 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 355 Number of basis functions: 1089 Number of Cartesian functions: 1294 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 7.426 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4825513983E-07. Reciprocal condition number of the overlap matrix is 3.0468400500E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 586 586 ------------------------- Total 586 586 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -966.46123587095519 -9.66461e+02 0.00000e+00 @DF-RKS iter 1: -965.80503988664452 6.56196e-01 2.02327e-03 ADIIS/DIIS @DF-RKS iter 2: -963.52110718287861 2.28393e+00 4.87655e-03 ADIIS/DIIS @DF-RKS iter 3: -965.66599560963516 -2.14489e+00 1.78249e-03 ADIIS/DIIS @DF-RKS iter 4: -963.57209417861134 2.09390e+00 7.56039e-03 ADIIS/DIIS @DF-RKS iter 5: -968.43445752404079 -4.86236e+00 8.32219e-03 ADIIS/DIIS @DF-RKS iter 6: -976.60627884239875 -8.17182e+00 9.68733e-03 ADIIS/DIIS @DF-RKS iter 7: -981.02420746100779 -4.41793e+00 8.93882e-03 ADIIS/DIIS @DF-RKS iter 8: -980.99850050052419 2.57070e-02 8.97271e-03 ADIIS/DIIS @DF-RKS iter 9: -980.98430842104983 1.41921e-02 8.97960e-03 ADIIS/DIIS @DF-RKS iter 10: -980.99620516267328 -1.18967e-02 8.97252e-03 ADIIS/DIIS @DF-RKS iter 11: -981.00304938046588 -6.84422e-03 8.97030e-03 ADIIS/DIIS @DF-RKS iter 12: -985.23928790399418 -4.23624e+00 8.21738e-03 ADIIS/DIIS @DF-RKS iter 13: -985.87411688859379 -6.34829e-01 8.37056e-03 ADIIS/DIIS @DF-RKS iter 14: -946.85897632652859 3.90151e+01 2.97101e-02 ADIIS/DIIS @DF-RKS iter 15: -1014.87788530883836 -6.80189e+01 9.57729e-03 ADIIS/DIIS @DF-RKS iter 16: -1029.25160276051975 -1.43737e+01 6.47082e-03 ADIIS/DIIS @DF-RKS iter 17: -1031.89272906085557 -2.64113e+00 6.17806e-03 ADIIS/DIIS @DF-RKS iter 18: -1034.95385142236910 -3.06112e+00 4.90126e-03 ADIIS/DIIS @DF-RKS iter 19: -1036.10450566034729 -1.15065e+00 3.15519e-03 ADIIS/DIIS @DF-RKS iter 20: -1038.72838993492087 -2.62388e+00 4.78486e-03 ADIIS/DIIS @DF-RKS iter 21: -1040.05457890698790 -1.32619e+00 4.41179e-03 ADIIS/DIIS @DF-RKS iter 22: -1040.09820649302833 -4.36276e-02 4.48226e-03 ADIIS/DIIS @DF-RKS iter 23: -1040.25273178487987 -1.54525e-01 4.40576e-03 ADIIS/DIIS @DF-RKS iter 24: -1040.55152048506943 -2.98789e-01 4.80574e-03 ADIIS/DIIS @DF-RKS iter 25: -1040.49249215371742 5.90283e-02 4.80319e-03 ADIIS/DIIS @DF-RKS iter 26: -1040.68382844290250 -1.91336e-01 4.48352e-03 ADIIS/DIIS @DF-RKS iter 27: -1041.15223677054973 -4.68408e-01 3.88109e-03 ADIIS/DIIS @DF-RKS iter 28: -1041.17842732990584 -2.61906e-02 3.69851e-03 ADIIS/DIIS @DF-RKS iter 29: -1041.33379203088271 -1.55365e-01 3.34373e-03 ADIIS/DIIS @DF-RKS iter 30: -1041 --- Too many errors; truncated here --- ```
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 commented 3 weeks ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-01 12:05 UTC

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

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
wb97x-d/def2-TZVPPD 1009 0 0 0 0 0 0
wb97x-d/def2-TZVPPD/ddx-water 973 0 0 36 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error 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: Thursday, 31 October 2024 11:36PM Process ID: 1672 Host: openff-qca-qm-jw-nagl2-67555bcd7f-sp5gb PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 25.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138771089', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_bs_radius_alpha': 5.0, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 5, 2.0], [0, 12, 1.0], [1, 2, 2.0], [1, 13, 1.0], [2, 3, 1.0], [2, 14, 1.0], [3, 4, 2.0], [3, 9, 1.0], [4, 5, 1.0], [4, 6, 1.0], [5, 15, 1.0], [6, 7, 1.0], [6, 16, 1.0], [7, 8, 1.0], [7, 17, 1.0], [7, 18, 1.0], [8, 9, 1.0], [8, 19, 1.0], [9, 10, 2.0], [9, 11, 2.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][c:1]1[c:2]([c:3]([c:4]2[c:5]([c:6]1[H:16])[N:7]([C:8]([N:9]([S:10]2(=[O:11])=[O:12])[H:20])([H:18])[H:19])[H:17])[H:15])[H:14]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-2.48694324, -0.09067942, 3.26271983, -1.28610526, -1.15631266, 1.17874611, -1.58798222, -3.69777135, 0.72379269, -3.07896535, -5.16999262, 2.31392964, -4.27844558, -4.11887549, 4.41641393, -3.94563528, -1.53443053, 4.85953429, -5.65918843, -5.56621948, 6.11336949, -6.57263912, -8.0328925, 5.3595848, -4.53862204, -9.51887456, 4.30020829, -3.4623206, -8.40562222, 1.59710067, -1.04539086, -9.52994272, 1.17240726, -5.42401067, -8.6676387, -0.23792145, -2.2696829, 1.89260819, 3.64755887, -0.1376813, -0.01948142, -0.04808385, -0.66582089, -4.57972963, -0.85531979, -4.83581555, -0.68555693, 6.4780213, -6.84736526, -4.57889618, 7.19045779, -7.29327598, -8.99497045, 7.00834486, -8.05855053, -7.93941209, 3.95332292, -3.10649169, -9.82423381, 5.50218747], 'id': 123357196, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:13][c:1]1[c:2]([c:3]([c:4]2[c:5]([c:6]1[H:16])[N:7]([C:8]([N:9]([S:10]2(=[O:11])=[O:12])[H:20])([H:18])[H:19])[H:17])[H:15])[H:14]', 'molecular_formula': 'C7H8N2O2S', 'molecule_hash': '11d2f6f2622b0014f883400c64f0afabeb7ec409'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C7H8N2O2S', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'S', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-nagl2-67555bcd7f-sp5gb *** at Thu Oct 31 23:36:44 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => 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 => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-6, 8 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 7, 9 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 10 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 11-12 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-20 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 25600 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.486943240000 -0.090679420000 3.262719830000 12.000000000000 C -1.286105260000 -1.156312660000 1.178746110000 12.000000000000 C -1.587982220000 -3.697771350000 0.723792690000 12.000000000000 C -3.078965350000 -5.169992620000 2.313929640000 12.000000000000 C -4.278445580000 -4.118875490000 4.416413930000 12.000000000000 C -3.945635280000 -1.534430530000 4.859534290000 12.000000000000 N -5.659188430000 -5.566219480000 6.113369490000 14.003074004430 C -6.572639120000 -8.032892500000 5.359584800000 12.000000000000 N -4.538622040000 -9.518874560000 4.300208290000 14.003074004430 S -3.462320600000 -8.405622220000 1.597100670000 31.972071174400 O -1.045390860000 -9.529942720000 1.172407260000 15.994914619570 O -5.424010670000 -8.667638700000 -0.237921450000 15.994914619570 H -2.269682900000 1.892608190000 3.647558870000 1.007825032230 H -0.137681300000 -0.019481420000 -0.048083850000 1.007825032230 H -0.665820890000 -4.579729630000 -0.855319790000 1.007825032230 H -4.835815550000 -0.685556930000 6.478021300000 1.007825032230 H -6.847365260000 -4.578896180000 7.190457790000 1.007825032230 H -7.293275980000 -8.994970450000 7.008344860000 1.007825032230 H -8.058550530000 -7.939412090000 3.953322920000 1.007825032230 H -3.106491690000 -9.824233810000 5.502187470000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03970 B = 0.00492 C = 0.00450 [cm^-1] Rotational constants: A = 1190.09344 B = 147.55750 C = 135.02978 [MHz] Nuclear repulsion = 861.410587022161963 Charge = 0 Multiplicity = 1 Electrons = 96 Nalpha = 48 Nbeta = 48 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 218 Number of basis functions: 600 Number of Cartesian functions: 681 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 5 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 833649 Total Blocks = 6337 Max Points = 256 Max Functions = 542 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-6, 8 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 7, 9 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 10 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 11-12 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-20 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -1.316034 -0.047985 1.726557 2.118050 6.00 -0.680578 -0.611894 0.623766 2.118050 6.00 -0.840324 -1.956776 0.383015 2.118050 6.00 -1.629318 -2.735842 1.224479 2.118050 6.00 -2.264056 -2.179615 2.337066 2.118050 6.00 -2.087940 -0.811986 2.571555 2.118050 7.00 -2.994714 -2.945516 3.235056 2.013000 6.00 -3.478091 -4.250824 2.836170 2.118050 7.00 -2.401735 -5.037171 2.275572 2.013000 16.00 -1.832181 -4.448064 0.845149 2.219250 8.00 -0.553197 -5.043029 0.620411 1.925000 8.00 -2.870263 -4.586717 -0.125903 1.925000 1.00 -1.201064 1.001525 1.930205 1.587300 1.00 -0.072858 -0.010309 -0.025445 1.587300 1.00 -0.352337 -2.423489 -0.452616 1.587300 1.00 -2.559003 -0.362781 3.428021 1.587300 1.00 -3.623470 -2.423048 3.805026 1.587300 1.00 -3.859435 -4.759933 3.708656 1.587300 1.00 -4.264401 -4.201356 2.092008 1.587300 1.00 -1.643885 -5.198761 2.911632 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -2.486943 -0.090679 3.262720 4.002534 6.00 -1.286105 -1.156313 1.178746 4.002534 6.00 -1.587982 -3.697771 0.723793 4.002534 6.00 -3.078965 -5.169993 2.313930 4.002534 6.00 -4.278446 -4.118875 4.416414 4.002534 6.00 -3.945635 -1.534431 4.859534 4.002534 7.00 -5.659188 -5.566219 6.113369 3.804019 6.00 -6.572639 -8.032893 5.359585 4.002534 7.00 -4.538622 -9.518875 4.300208 3.804019 16.00 -3.462321 -8.405622 1.597101 4.193775 8.00 -1.045391 -9.529943 1.172407 3.637723 8.00 -5.424011 -8.667639 -0.237921 3.637723 1.00 -2.269683 1.892608 3.647559 2.999562 1.00 -0.137681 -0.019481 -0.048084 2.999562 1.00 -0.665821 -4.579730 -0.855320 2.999562 1.00 -4.835816 -0.685557 6.478021 2.999562 1.00 -6.847365 -4.578896 7.190458 2.999562 1.00 -7.293276 -8.994970 7.008345 2.999562 1.00 -8.058551 -7.939412 3.953323 2.999562 1.00 -3.106492 -9.824234 5.502187 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 8.161 GiB; user supplied 10.631 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 10886 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 9.2500 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 361 Number of basis functions: 1105 Number of Cartesian functions: 1310 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 8.119 [GiB]. Minimum eigenvalue in the overlap matrix is 4.2858045031E-07. Reciprocal condition number of the overlap matrix is 2.3851759187E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 600 600 ------------------------- Total 600 600 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -930.35734506565109 -9.30357e+02 0.00000e+00 @DF-RKS iter 1: -929.16740153749208 1.18994e+00 1.99400e-03 DIIS/ADIIS @DF-RKS iter 2: -929.92708204262760 -7.59681e-01 9.70587e-03 DIIS/ADIIS @DF-RKS iter 3: -950.42187501258923 -2.04948e+01 1.96629e-02 DIIS/ADIIS @DF-RKS iter 4: -985.39610414187916 -3.49742e+01 1.80318e-02 DIIS/ADIIS @DF-RKS iter 5: -1015.57642783416395 -3.01803e+01 1.84971e-02 DIIS/ADIIS @DF-RKS iter 6: -1028.40707648849570 -1.28306e+01 1.67210e-02 DIIS/ADIIS @DF-RKS iter 7: -1028.36457745639268 4.24990e-02 1.64179e-02 DIIS/ADIIS @DF-RKS iter 8: -1027.60898511615028 7.55592e-01 1.65124e-02 DIIS/ADIIS @DF-RKS iter 9: -1028.29336589803074 -6.84381e-01 1.64336e-02 DIIS/ADIIS @DF-RKS iter 10: -1028.16889561938751 1.24470e-01 1.64556e-02 DIIS/ADIIS @DF-RKS iter 11: -1028.50592560736231 -3.37030e-01 1.64100e-02 DIIS/ADIIS @DF-RKS iter 12: -1078.49084293493024 -4.99849e+01 1.87057e-02 DIIS/ADIIS @DF-RKS iter 13: -1097.95863596321124 -1.94678e+01 8.35472e-03 DIIS/ADIIS @DF-RKS iter 14: -1093.12487332222440 4.83376e+00 7.47484e-03 DIIS/ADIIS @DF-RKS iter 15: -1102.20036704864401 -9.07549e+00 3.02113e-03 DIIS/ADIIS @DF-RKS iter 16: -1102.40636755221794 -2.06001e-01 2.91029e-03 DIIS/ADIIS @DF-RKS iter 17: -1105.25480140501850 -2.84843e+00 8.85210e-04 DIIS/ADIIS @DF-RKS iter 18: -1105.34333813319563 -8.85367e-02 4.83372e-04 DIIS/ADIIS @DF-RKS iter 19: -1105.39218772250820 -4.88496e-02 3.69853e-04 DIIS/ADIIS @DF-RKS iter 20: -1105.42939528648503 -3.72076e-02 3.63616e-04 DIIS/ADIIS @DF-RKS iter 21: -1105.42283739029017 6.55790e-03 3.59501e-04 DIIS/ADIIS @DF-RKS iter 22: -1105.36014503439469 6.26924e-02 2.90193e-04 DIIS/ADIIS @DF-RKS iter 23: -1105.31747615830363 4.26689e-02 4.67645e-04 DIIS/ADIIS @DF-RKS iter 24: -1105.38520506319583 -6.77289e-02 3.66065e-04 DIIS/ADIIS @DF-RKS iter 25: -1105.40437297942731 -1.91679e-02 4.03813e-04 DIIS/ADIIS @DF-RKS iter 26: -1105.37233930916341 3.20337e-02 3.36270e-04 DIIS/ADIIS @DF-RKS iter 27: -1105.36958687751735 2.75243e-03 3.44553e-04 DIIS/ADIIS @DF-RKS iter 28: -1105.36438033546483 5.20654e-03 3.44417e-04 DIIS/ADIIS @DF-RKS iter 29: -1105.36493044358031 -5.50108e-04 3.44334e-04 DIIS/ADIIS @DF-RKS iter 30: -1105.36600114338626 -1.07070e-03 3.43785e-04 DIIS/ADIIS @DF-RKS iter 31: -1105.36784785103146 -1.84671e-03 3.42542e-04 DIIS/ADIIS @DF-RKS iter 32: -1105.37183773280594 -3.98988e-03 3.42496e-04 DIIS/ADIIS @DF-RKS iter 33: -1105.36526293032398 6.57480e-03 3.39132e-04 DIIS/ADIIS @DF-RKS iter 34: -1105.31912831564750 4.61346e-02 4.84006e-04 DIIS/ADIIS @DF-RKS iter 35: -1105.37216289490561 -5.30346e-02 3.55200e-04 DIIS/ADIIS @DF-RKS iter 36: -1105.43428407969441 -6.21212e-02 4.43394e-04 DIIS/ADIIS @DF-RKS iter 37: -1105.37207594556867 6.22081e-02 3.90008e-04 DIIS/ADIIS @DF-RKS iter 38: -1105.36881447356564 3.26147e-03 4.04395e-04 DIIS/ADIIS @DF-RKS iter 39: -1105.36978100204942 -9.66528e-04 3.99951e-04 DIIS/ADIIS @DF-RKS iter 40: -1105.36931177626047 4.69226e-04 3.95476e-04 DIIS/ADIIS @DF-RKS iter 41: -1105.36866069988628 6.51076e-04 3.96849e-04 DIIS/ADIIS @DF-RKS iter 42: -1105.36607256989760 2.58813e-03 4.32427e-04 DIIS/ADIIS @DF-RKS iter 43: -1105.36281091291039 3.26166e-03 4.03459e-04 DIIS/ADIIS @DF-RKS iter 44: -1105.36562448217273 -2.81357e-03 3.99398e-04 DIIS/ADIIS @DF-RKS iter 45: -1105.32312770228782 4.24968e-02 4.95923e-04 DIIS/ADIIS @DF-RKS iter 46: -1105.36166932875358 -3.85416e-02 3.85121e-04 DIIS/ADIIS @DF-RKS iter 47: -1105.41641377829660 -5.47444e-02 3.84668e-04 DIIS/ADIIS @DF-RKS iter 48: -1105.37558033253526 4.08334e-02 3.34911e-04 DIIS/ADIIS @DF-RKS iter 49: -1105.36644785141948 9.13248e-03 3.32168e-04 DIIS/ADIIS @DF-RKS iter 50: -1105.36549649597578 9.51355e-04 3.26511e-04 DIIS/ADIIS @DF-RKS iter 51: -1105.36552291923726 -2.64233e-05 3.27918e-04 DIIS/ADIIS @DF-RKS iter 52: -1105.36080885095657 4.71407e-03 3.25016e-04 DIIS/ADIIS @DF-RKS iter 53: -1105.35582413436305 4.98472e-03 2.90304e-04 DIIS/ADIIS @DF-RKS iter 54: -1105.35122891519563 4.59522e-03 2.96092e-04 DIIS/ADIIS @DF-RKS iter 55: -1105.35243939562883 -1.21048e-03 3.07841e-04 DIIS/ADIIS @DF-RKS iter 56: -1105.33304407645187 1.93953e-02 3.80657e-04 DIIS/ADIIS @DF-RKS iter 57: -1105.35809571228128 -2.50516e-02 3.17173e-04 DIIS/ADIIS @DF-RKS iter 58: -1105.37375230029261 -1.56566e-02 2.86967e-04 DIIS/ADIIS @DF-RKS iter 59: -1105.36442868754739 9.32361e-03 2.69309e-04 DIIS/ADIIS @DF-RKS iter 60: -1105.35726701863973 7.16167e-03 2.58905e-04 DIIS/ADIIS @DF-RKS iter 61: -1105.35122627762189 6.04074e-03 2.52272e-04 DIIS/ADIIS @DF-RKS iter 62: -1105.35569603092972 -4.46975e-03 2.59283e-04 DIIS/ADIIS @DF-RKS iter 63: -1105.35510221011054 5.93821e-04 2.58514e-04 DIIS/ADIIS @DF-RKS iter 64: -1105.34624704813677 8.85516e-03 2.59234e-04 DIIS/ADIIS @DF-RKS iter 65: -1105.34449956284016 1.74749e-03 2.60471e-04 DIIS/ADIIS @DF-RKS iter 66: -1105.33918119651412 5.31837e-03 2.50204e-04 DIIS/ADIIS @DF-RKS iter 67: -1105.32720692043722 1.19743e-02 3.23701e-04 DIIS/ADIIS @DF-RKS iter 68: -1105.35524408451511 -2.80372e-02 2.37029e-04 DIIS/ADIIS @DF-RKS iter 69: -1105.34677090673677 8.47318e-03 1.92117e-04 DIIS/ADIIS @DF-RKS iter 70: -1105.34952317197258 -2.75227e-03 1.82085e-04 DIIS/ADIIS @DF-RKS iter 71: -1105.35850375834298 -8.98059e-03 1.92135e-04 DIIS/ADIIS @DF-RKS iter 72: -1105.35336275674194 5.14100e-03 1.90796e-04 DIIS/ADIIS @DF-RKS iter 73: -1105.35223593138699 1.12683e-03 1.91524e-04 DIIS/ADIIS @DF-RKS iter 74: -1105.34359788935944 8.63804e-03 2.01699e-04 DIIS/ADIIS @DF-RKS iter 75: -1105.33365261081644 9.94528e-03 2.37354e-04 DIIS/ADIIS @DF-RKS iter 76: -1105.33998913092682 -6.33652e-03 2.18737e-04 DIIS/ADIIS @DF-RKS iter 77: -1105.34919608275936 -9.20695e-03 2.05892e-04 DIIS/ADIIS @DF-RKS iter 78: -1105.34265058553865 6.54550e-03 2.13738e-04 DIIS/ADIIS @DF-RKS iter 79: -1105.34067336214275 1.97722e-03 2.18974e-04 DIIS/ADIIS @DF-RKS iter 80: -1105.35229900564309 -1.16256e-02 2.10643e-04 DIIS/ADIIS @DF-RKS iter 81: -1105.35799613015070 -5.69712e-03 2.17459e-04 DIIS/ADIIS @DF-RKS iter 82: -1105.36046797105610 -2.47184e-03 2.21754e-04 DIIS/ADIIS @DF-RKS iter 83: -1105.35758756270548 2.88041e-03 2.25535e-04 DIIS/ADIIS @DF-RKS iter 84: -1105.36207943934073 -4.49188e-03 2.37294e-04 DIIS/ADIIS @DF-RKS iter 85: -1105.34062545621305 2.14540e-02 2.47903e-04 DIIS/ADIIS @DF-RKS iter 86: -1105.34508308033492 -4.45762e-03 2.34914e-04 DIIS/ADIIS @DF-RKS iter 87: -1105.34498316844019 9.99119e-05 2.26188e-04 DIIS/ADIIS @DF-RKS iter 88: -1105.34295836760703 2.02480e-03 2.28007e-04 DIIS/ADIIS @DF-RKS iter 89: -1105.34132302590024 1.63534e-03 2.31774e-04 DIIS/ADIIS @DF-RKS iter 90: -1105.33284414476861 8.47888e-03 2.58241e-04 DIIS/ADIIS @DF-RKS iter 91: -1105.34731376191394 -1.44696e-02 2.23483e-04 DIIS/ADIIS @DF-RKS iter 92: -1105.35642301499820 -9.10925e-03 2.26137e-04 DIIS/ADIIS @DF-RKS iter 93: -1105.35507608134799 1.34693e-03 2.23549e-04 DIIS/ADIIS @DF-RKS iter 94: -1105.39815829245299 -4.30822e-02 3.55117e-04 DIIS/ADIIS @DF-RKS iter 95: -1105.35964064257064 3.85176e-02 2.74962e-04 DIIS/ADIIS @DF-RKS iter 96: -1105.35793352759947 1.70711e-03 2.82814e-04 DIIS/ADIIS @DF-RKS iter 97: -1105.35734339762485 5.90130e-04 2.81387e-04 DIIS/ADIIS @DF-RKS iter 98: -1105.35677850448178 5.64893e-04 2.81300e-04 DIIS/ADIIS @DF-RKS iter 99: -1105.34361638083737 1.31621e-02 2.77110e-04 DIIS/ADIIS @DF-RKS iter 100: -1105.35748603572233 -1.38697e-02 3.00187e-04 DIIS/ADIIS @DF-RKS iter 101: -1105.33858309164657 1.89029e-02 2.86939e-04 DIIS/ADIIS @DF-RKS iter 102: -1105.35362001246813 -1.50369e-02 2.90161e-04 DIIS/ADIIS @DF-RKS iter 103: -1105.36164837799492 -8.02837e-03 3.00966e-04 DIIS/ADIIS @DF-RKS iter 104: -1105.34167605454513 1.99723e-02 3.09886e-04 DIIS/ADIIS @DF-RKS iter 105: -1105.35265303778215 -1.09770e-02 2.34135e-04 DIIS/ADIIS @DF-RKS iter 106: -1105.38105337681873 -2.84003e-02 2.74412e-04 DIIS/ADIIS @DF-RKS iter 107: -1105.34558103934705 3.54723e-02 2.20493e-04 DIIS/ADIIS @DF-RKS iter 108: -1105.33444091199271 1.11401e-02 2.76549e-04 DIIS/ADIIS @DF-RKS iter 109: -1105.34326365855622 -8.82275e-03 2.55133e-04 DIIS/ADIIS @DF-RKS iter 110: -1105.34199244774118 1.27121e-03 2.57831e-04 DIIS/ADIIS @DF-RKS iter 111: -1105.34723784126709 -5.24539e-03 2.48406e-04 DIIS/ADIIS @DF-RKS iter 112: -1105.34957790515682 -2.34006e-03 2.50689e-04 DIIS/ADIIS @DF-RKS iter 113: -1105.35221629318403 -2.63839e-03 2.43164e-04 DIIS/ADIIS @DF-RKS iter 114: -1105.35166043723507 5.55856e-04 2.63533e-04 DIIS/ADIIS @DF-RKS iter 115: -1105.35331997593744 -1.65954e-03 2.74466e-04 DIIS/ADIIS @DF-RKS iter 116: -1105.39669877650181 -4.33788e-02 3.76098e-04 DIIS/ADIIS @DF-RKS iter 117: -1105.38103800179101 1.56608e-02 3.85801e-04 DIIS/ADIIS @DF-RKS iter 118: -1105.37853247462886 2.50553e-03 3.51528e-04 DIIS/ADIIS @DF-RKS iter 119: -1105.36734554180202 1.11869e-02 3.27113e-04 DIIS/ADIIS @DF-RKS iter 120: -1105.36849365404464 -1.14811e-03 3.62503e-04 DIIS/ADIIS @DF-RKS iter 121: -1105.31271330328923 5.57804e-02 4.64107e-04 DIIS/ADIIS @DF-RKS iter 122: -1105.36471018697944 -5.19969e-02 2.92331e-04 DIIS/ADIIS @DF-RKS iter 123: -1105.36628977105465 -1.57958e-03 2.97979e-04 DIIS/ADIIS @DF-RKS iter 124: -1105.36227007730486 4.01969e-03 2.90108e-04 DIIS/ADIIS @DF-RKS iter 125: -1105.35904300294510 3.22707e-03 2.88560e-04 DIIS/ADIIS @DF-RKS iter 126: -1105.36272042416431 -3.67742e-03 2.97359e-04 DIIS/ADIIS @DF-RKS iter 127: -1105.36380792097384 -1.08750e-03 2.77726e-04 DIIS/ADIIS @DF-RKS iter 128: -1105.36361647570402 1.91445e-04 2.72254e-04 DIIS/ADIIS @DF-RKS iter 129: -1105.37033447655767 -6.71800e-03 2.75717e-04 DIIS/ADIIS @DF-RKS iter 130: -1105.36543652875480 4.89795e-03 2.65842e-04 DIIS/ADIIS @DF-RKS iter 131: -1105.36082027112388 4.61626e-03 2.57405e-04 DIIS/ADIIS @DF-RKS iter 132: -1105.31682801143666 4.39923e-02 3.79605e-04 DIIS/ADIIS @DF-RKS iter 133: -1105.36680822199060 -4.99802e-02 2.79951e-04 DIIS/ADIIS @DF-RKS iter 134: -1105.36918454027773 -2.37632e-03 2.76806e-04 DIIS/ADIIS @DF-RKS iter 135: -1105.40873685272868 -3.95523e-02 3.76378e-04 DIIS/ADIIS @DF-RKS iter 136: -1105.36041661429226 4.83202e-02 2.97276e-04 DIIS/ADIIS @DF-RKS iter 137: -1105.35874277764515 1.67384e-03 2.98406e-04 DIIS/ADIIS @DF-RKS iter 138: -1105.35829813091027 4.44647e-04 2.96416e-04 DIIS/ADIIS @DF-RKS iter 139: -1105.36164329210487 -3.34516e-03 2.97970e-04 DIIS/ADIIS @DF-RKS iter 140: -1105.36342410824795 -1.78082e-03 3.01889e-04 DIIS/ADIIS @DF-RKS iter 141: -1105.36273479000943 6.89318e-04 2.99021e-04 DIIS/ADIIS @DF-RKS iter 142: -1105.36019426105804 2.54053e-03 3.15639e-04 DIIS/ADIIS @DF-RKS iter 143: -1105.32094914320442 3.92451e-02 4.12052e-04 DIIS/ADIIS @DF-RKS iter 144: -1105.36110457350037 -4.01554e-02 3.11616e-04 DIIS/ADIIS @DF-RKS iter 145: -1105.36265121844190 -1.54664e-03 3.16292e-04 DIIS/ADIIS @DF-RKS iter 146: -1105.41313336883263 -5.04822e-02 3.72644e-04 DIIS/ADIIS @DF-RKS iter 147: -1105.36479340793449 4.83400e-02 3.20591e-04 DIIS/ADIIS @DF-RKS iter 148: -1105.36514044734690 -3.47039e-04 3.20864e-04 DIIS/ADIIS @DF-RKS iter 149: -1105.35749072396516 7.64972e-03 3.17988e-04 DIIS/ADIIS @DF-RKS iter 150: -1105.36783036266957 -1.03396e-02 3.31280e-04 DIIS/ADIIS @DF-RKS iter 151: -1105.36225816242950 5.57220e-03 3.22558e-04 DIIS/ADIIS @DF-RKS iter 152: -1105.36551515944257 -3.25700e-03 3.34935e-04 DIIS/ADIIS @DF-RKS iter 153: -1105.36383827148802 1.67689e-03 3.41638e-04 DIIS/ADIIS @DF-RKS iter 154: -1105.26577828188988 9.80600e-02 7.76842e-04 DIIS/ADIIS @DF-RKS iter 155: -1105.34503932860366 -7.92610e-02 2.72587e-04 DIIS/ADIIS @DF-RKS iter 156: -1105.33946482398505 5.57450e-03 2.92077e-04 DIIS/ADIIS @DF-RKS iter 157: -1105.34263732646650 -3.17250e-03 2.28672e-04 DIIS/ADIIS @DF-RKS iter 158: -1105.34357969690609 -9.42370e-04 2.18708e-04 DIIS/ADIIS @DF-RKS iter 159: -1105.34501798556312 -1.43829e-03 2.15454e-04 DIIS/ADIIS @DF-RKS iter 160: -1105.34625604587927 -1.23806e-03 2.24805e-04 DIIS/ADIIS @DF-RKS iter 161: -1105.35077580559619 -4.51976e-03 2.16717e-04 DIIS/ADIIS @DF-RKS iter 162: -1105.35037473071679 4.01075e-04 2.00880e-04 DIIS/ADIIS @DF-RKS iter 163: -1105.34558481565796 4.78992e-03 2.04252e-04 DIIS/ADIIS @DF-RKS iter 164: -1105.36380947504949 -1.82247e-02 2.05541e-04 DIIS/ADIIS @DF-RKS iter 165: -1105.39752095960193 -3.37115e-02 3.19305e-04 DIIS/ADIIS @DF-RKS iter 166: -1105.38027690112722 1.72441e-02 3.35685e-04 DIIS/ADIIS @DF-RKS iter 167: -1105.37988197457753 3.94927e-04 3.27703e-04 DIIS/ADIIS @DF-RKS iter 168: -1105.38855205806453 -8.67008e-03 3.63797e-04 DIIS/ADIIS @DF-RKS iter 169: -1105.38239138868676 6.16067e-03 3.68033e-04 DIIS/ADIIS @DF-RKS iter 170: -1105.37066803083258 1.17234e-02 3.38841e-04 DIIS/ADIIS @DF-RKS iter 171: -1105.36540633162986 5.26170e-03 3.42635e-04 DIIS/ADIIS @DF-RKS iter 172: -1105.37256925131237 -7.16292e-03 3.48652e-04 DIIS/ADIIS @DF-RKS iter 173: -1105.32380037979442 4.87689e-02 3.50353e-04 DIIS/ADIIS @DF-RKS iter 174: -1105.37202721321728 -4.82268e-02 3.37779e-04 DIIS/ADIIS @DF-RKS iter 175: -1105.38786912044384 -1.58419e-02 4.01343e-04 DIIS/ADIIS @DF-RKS iter 176: -1105.38472705022104 3.14207e-03 3.95140e-04 DIIS/ADIIS @DF-RKS iter 177: -1105.38007649528299 4.65055e-03 3.84181e-04 DIIS/ADIIS @DF-RKS iter 178: -1105.37900831154502 1.06818e-03 3.86958e-04 DIIS/ADIIS @DF-RKS iter 179: -1105.37804373844483 9.64573e-04 3.83514e-04 DIIS/ADIIS @DF-RKS iter 180: -1105.38515979669432 -7.11606e-03 3.75065e-04 DIIS/ADIIS @DF-RKS iter 181: -1105.37376726746970 1.13925e-02 3.72986e-04 DIIS/ADIIS @DF-RKS iter 182: -1105.37618658703013 -2.41932e-03 3.79022e-04 DIIS/ADIIS @DF-RKS iter 183: -1105.37391219209076 2.27439e-03 3.92925e-04 DIIS/ADIIS @DF-RKS iter 184: -1105.31216414196228 6.17481e-02 4.77617e-04 DIIS/ADIIS @DF-RKS iter 185: -1105.42773870459177 -1.15575e-01 4.42643e-04 DIIS/ADIIS @DF-RKS iter 186: -1105.43425880110499 -6.52010e-03 4.53516e-04 DIIS/ADIIS @DF-RKS iter 187: -1105.44940308848572 -1.51443e-02 4.78255e-04 DIIS/ADIIS @DF-RKS iter 188: -1105.45170896992090 -2.30588e-03 4.37344e-04 DIIS/ADIIS @DF-RKS iter 189: -1105.45522845669257 -3.51949e-03 4.36512e-04 DIIS/ADIIS @DF-RKS iter 190: -1105.46510519314870 -9.87674e-03 4.22731e-04 DIIS/ADIIS @DF-RKS iter 191: -1105.49175226763964 -2.66471e-02 3.75262e-04 DIIS/ADIIS @DF-RKS iter 192: -1105.50255259720871 -1.08003e-02 3.54254e-04 DIIS/ADIIS @DF-RKS iter 193: -1105.49667582583470 5.87677e-03 3.67660e-04 DIIS/ADIIS @DF-RKS iter 194: -1105.52946255347297 -3.27867e-02 2.50557e-04 DIIS/ADIIS @DF-RKS iter 195: -1105.53615738821509 -6.69483e-03 2.48501e-04 DIIS/ADIIS @DF-RKS iter 196: -1105.54797948199621 -1.18221e-02 1.14212e-04 DIIS/ADIIS @DF-RKS iter 197: -1105.55058428725306 -2.60481e-03 2.94951e-05 DIIS @DF-RKS iter 198: -1105.55085131550641 -2.67028e-04 1.86426e-05 DIIS @DF-RKS iter 199: -1105.55092925250005 -7.79370e-05 5.02498e-06 DIIS @DF-RKS iter 200: -1105.55095469819025 -2.54457e-05 2.08176e-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 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3211, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **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 : {138771089} ------------------------------------- ------------------------------------- count : 1 unknown_error 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: Thursday, 31 October 2024 11:25PM Process ID: 244 Host: openff-qca-qm-jw-nagl2-67555bcd7f-bsdz6 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 25.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138771778', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_bs_radius_alpha': 5.0, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 8, 1.0], [0, 9, 1.0], [0, 10, 1.0], [1, 2, 1.0], [1, 11, 1.0], [1, 12, 1.0], [2, 3, 1.0], [2, 4, 1.0], [2, 13, 1.0], [3, 14, 1.0], [3, 15, 1.0], [3, 16, 1.0], [4, 5, 1.0], [4, 17, 1.0], [4, 18, 1.0], [5, 6, 2.0], [5, 7, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([C:4]([H:15])([H:16])[H:17])[C:5]([H:18])([H:19])[S:6](=[O:7])[O-:8]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [1.97860295, 3.18557697, -1.12117196, 2.29592801, 0.32280825, -0.8508926, -0.18920717, -1.18571789, -0.81577562, -1.55402686, -1.06824211, -3.37142482, 0.26796382, -3.93109425, -0.02897666, 1.07479014, -4.35891457, 3.30515238, -1.20408865, -3.23730681, 4.54908311, 1.17843412, -7.17817367, 3.43631779, 3.7925125, 4.14166626, -0.97501882, 1.15454724, 3.71315421, -2.92578612, 0.76519413, 3.92667211, 0.36051514, 3.48852647, -0.37688749, -2.37935948, 3.31000593, -0.05926972, 0.88814201, -1.41776132, -0.36706217, 0.60963122, -3.31520089, -2.11922979, -3.29527448, -0.40168222, -1.89540921, -4.86223794, -2.00913813, 0.85644298, -3.92999941, 1.75840186, -4.79216463, -1.15579877, -1.43275085, -5.05497922, -0.27118695], 'id': 89982375, 'identifiers': {'molecular_formula': 'C5H11O2S', 'molecule_hash': '3299e2714651fd85d6cde898781c0ac58b523301'}, 'molecular_charge': -1.0, 'molecular_multiplicity': 1, 'name': 'C5H11O2S', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': 'v0.24.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'S', 'O', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-nagl2-67555bcd7f-bsdz6 *** at Thu Oct 31 23:25:02 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => 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 => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-5 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 6 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 7-8 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 9-19 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 25600 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.978602950000 3.185576970000 -1.121171960000 12.000000000000 C 2.295928010000 0.322808250000 -0.850892600000 12.000000000000 C -0.189207170000 -1.185717890000 -0.815775620000 12.000000000000 C -1.554026860000 -1.068242110000 -3.371424820000 12.000000000000 C 0.267963820000 -3.931094250000 -0.028976660000 12.000000000000 S 1.074790140000 -4.358914570000 3.305152380000 31.972071174400 O -1.204088650000 -3.237306810000 4.549083110000 15.994914619570 O 1.178434120000 -7.178173670000 3.436317790000 15.994914619570 H 3.792512500000 4.141666260000 -0.975018820000 1.007825032230 H 1.154547240000 3.713154210000 -2.925786120000 1.007825032230 H 0.765194130000 3.926672110000 0.360515140000 1.007825032230 H 3.488526470000 -0.376887490000 -2.379359480000 1.007825032230 H 3.310005930000 -0.059269720000 0.888142010000 1.007825032230 H -1.417761320000 -0.367062170000 0.609631220000 1.007825032230 H -3.315200890000 -2.119229790000 -3.295274480000 1.007825032230 H -0.401682220000 -1.895409210000 -4.862237940000 1.007825032230 H -2.009138130000 0.856442980000 -3.929999410000 1.007825032230 H 1.758401860000 -4.792164630000 -1.155798770000 1.007825032230 H -1.432750850000 -5.054979220000 -0.271186950000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.08862 B = 0.01993 C = 0.01900 [cm^-1] Rotational constants: A = 2656.84045 B = 597.47743 C = 569.71945 [MHz] Nuclear repulsion = 485.755482091616841 Charge = -1 Multiplicity = 1 Electrons = 74 Nalpha = 37 Nbeta = 37 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 187 Number of basis functions: 503 Number of Cartesian functions: 563 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 5 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 808364 Total Blocks = 6076 Max Points = 256 Max Functions = 441 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 6 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 7-8 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 9-19 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 1.047032 1.685735 -0.593299 2.118050 6.00 1.214953 0.170823 -0.450273 2.118050 6.00 -0.100124 -0.627455 -0.431690 2.118050 6.00 -0.822356 -0.565289 -1.784081 2.118050 6.00 0.141800 -2.080245 -0.015334 2.118050 16.00 0.568754 -2.306638 1.749011 2.219250 8.00 -0.637176 -1.713109 2.407271 1.925000 8.00 0.623600 -3.798526 1.818421 1.925000 1.00 2.006911 2.191675 -0.515958 1.587300 1.00 0.610960 1.964917 -1.548259 1.587300 1.00 0.404923 2.077905 0.190776 1.587300 1.00 1.846049 -0.199440 -1.259103 1.587300 1.00 1.751580 -0.031364 0.469985 1.587300 1.00 -0.750247 -0.194241 0.322603 1.587300 1.00 -1.754329 -1.121448 -1.743784 1.587300 1.00 -0.212561 -1.003007 -2.572986 1.587300 1.00 -1.063190 0.453210 -2.079666 1.587300 1.00 0.930506 -2.535904 -0.611622 1.587300 1.00 -0.758179 -2.674980 -0.143506 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 1.978603 3.185577 -1.121172 4.002534 6.00 2.295928 0.322808 -0.850893 4.002534 6.00 -0.189207 -1.185718 -0.815776 4.002534 6.00 -1.554027 -1.068242 -3.371425 4.002534 6.00 0.267964 -3.931094 -0.028977 4.002534 16.00 1.074790 -4.358915 3.305152 4.193775 8.00 -1.204089 -3.237307 4.549083 3.637723 8.00 1.178434 -7.178174 3.436318 3.637723 1.00 3.792512 4.141666 -0.975019 2.999562 1.00 1.154547 3.713154 -2.925786 2.999562 1.00 0.765194 3.926672 0.360515 2.999562 1.00 3.488526 -0.376887 -2.379359 2.999562 1.00 3.310006 -0.059270 0.888142 2.999562 1.00 -1.417761 -0.367062 0.609631 2.999562 1.00 -3.315201 -2.119230 -3.295274 2.999562 1.00 -0.401682 -1.895409 -4.862238 2.999562 1.00 -2.009138 0.856443 -3.929999 2.999562 1.00 1.758402 -4.792165 -1.155799 2.999562 1.00 -1.432751 -5.054979 -0.271187 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 4.484 GiB; user supplied 11.820 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 12104 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 8.5878 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 279 Number of basis functions: 855 Number of Cartesian functions: 1006 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 6.930 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3384111790E-06. Reciprocal condition number of the overlap matrix is 1.8687087911E-07. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 503 503 ------------------------- Total 503 503 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -745.35953674878988 -7.45360e+02 0.00000e+00 @DF-RKS iter 1: -745.32915899072316 3.03778e-02 2.44517e-03 ADIIS/DIIS @DF-RKS iter 2: -741.68570880537402 3.64345e+00 8.55966e-03 ADIIS/DIIS @DF-RKS iter 3: -744.65673859185017 -2.97103e+00 3.11280e-03 ADIIS/DIIS @DF-RKS iter 4: -742.54362478104906 2.11311e+00 1.28208e-02 ADIIS/DIIS @DF-RKS iter 5: -758.69112911429011 -1.61475e+01 1.75709e-02 ADIIS/DIIS @DF-RKS iter 6: -781.31730708374755 -2.26262e+01 1.20114e-02 ADIIS/DIIS @DF-RKS iter 7: -775.35353228585302 5.96377e+00 1.32663e-02 ADIIS/DIIS @DF-RKS iter 8: -776.49282525884621 -1.13929e+00 1.28057e-02 ADIIS/DIIS @DF-RKS iter 9: -775.99078938618084 5.02036e-01 1.29783e-02 ADIIS/DIIS @DF-RKS iter 10: -776.05827175838147 -6.74824e-02 1.29751e-02 ADIIS/DIIS @DF-RKS iter 11: -776.05770176834903 5.69990e-04 1.29740e-02 ADIIS/DIIS @DF-RKS iter 12: -782.64177657711252 -6.58407e+00 1.12916e-02 ADIIS/DIIS @DF-RKS iter 13: -783.75496866671267 -1.11319e+00 1.10555e-02 ADIIS/DIIS @DF-RKS iter 14: -790.56430378262507 -6.80934e+00 1.16064e-02 ADIIS/DIIS @DF-RKS iter 15: -796.13965858566519 -5.57535e+00 8.49592e-03 ADIIS/DIIS @DF-RKS iter 16: -797.90836900401359 -1.76871e+00 7.01900e-03 ADIIS/DIIS @DF-RKS iter 17: -802.87451352056530 -4.96614e+00 3.82510e-03 ADIIS/DIIS @DF-RKS iter 18: -803.61847685945384 -7.43963e-01 3.26744e-03 ADIIS/DIIS @DF-RKS iter 19: -804.43141946970729 -8.12943e-01 2.02052e-03 ADIIS/DIIS @DF-RKS iter 20: -804.75045300482714 -3.19034e-01 8.40753e-04 ADIIS/DIIS @DF-RKS iter 21: -804.79901548789110 -4.85625e-02 5.30590e-04 ADIIS/DIIS @DF-RKS iter 22: -804.82486527266599 -2.58498e-02 3.55557e-04 ADIIS/DIIS @DF-RKS iter 23: -804.84768359912778 -2.28183e-02 9.55399e-05 DIIS @DF-RKS iter 24: -804.85214441159440 -4.46081e-03 6.37143e-05 DIIS @DF-RKS iter 25: -804.85329731496358 -1.15290e-03 5.17253e-05 DIIS @DF-RKS iter 26: -804.85481339416208 -1.51608e-03 3.37989e-05 DIIS @DF-RKS iter 27: -804.85630776077528 -1.49437e-03 2.21632e-05 DIIS @DF-RKS iter 28: -804.85675863392407 -4.50873e-04 1.34133e-05 DIIS @DF-RKS iter 29: -804.85692169797574 -1.63064e-04 8.21469e-06 DIIS @DF-RKS iter 30: -804.85700903344480 -8.73355e-05 3.33330e-06 DIIS @DF-RKS iter 31: -804.85702815791478 -1.91245e-05 2.51831e-06 DIIS @DF-RKS iter 32: -804.85704312148982 -1.49636e-05 1.00667e-06 DIIS @DF-RKS iter 33: -804.85704290269643 2.18793e-07 5.24291e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 73.9988340875 ; deviation = -1.166e-03 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -92.115734 2A -32.731220 3A -22.578589 4A -22.501295 5A -15.000398 6A -13.670083 7A -13.631285 8A -13.487969 9A -13.294895 10A -13.278978 11A -11.128359 12A -10.593918 13A -10.200020 14A -9.081498 15A -9.073565 16A -9.064992 17A -6.103563 18A -4.804619 19A -4.574892 20A -4.326789 21A -4.183863 22A -4.063844 23A -3.970367 24A -3.932102 25A -3.793257 26A -3.711138 27A -3.603673 28A -3.546168 29A -3.524047 30A -3.490965 31A -3.467529 32A -3.427165 33A -3.345003 34A -3.319413 35A -3.260242 36A -3.221887 37A -3.208846 Virtual: 38A -3.014593 39A -2.948224 40A -2.933032 41A -2.903113 42A -2.867961 43A -2.815110 44A -2.796074 45A -2.779595 46A -2.759437 47A -2.729261 48A -2.702074 49A -2.662120 50A -2.644991 51A -2.637715 52A -2.615914 53A -2.588619 54A -2.581604 55A -2.506865 56A -2.473581 57A -2.426663 58A -2.422049 59A -2.402557 60A -2.360219 61A -2.355404 62A -2.304007 63A -2.273451 64A -2.254017 65A -2.187656 66A -2.177129 67A -2.139578 68A -2.114762 69A -2.082087 70A -2.038987 71A -1.978487 72A -1.972946 73A -1.926935 74A -1.885473 75A -1.844990 76A -1.798607 77A -1.774005 78A -1.752127 79A -1.729742 80A -1.705922 81A -1.689005 82A -1.639855 83A -1.611423 84A -1.590203 85A -1.572420 86A -1.552077 87A -1.544146 88A -1.535812 89A --- Too many errors; truncated here --- ```
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 commented 3 weeks ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-02 12:04 UTC

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

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
wb97x-d/def2-TZVPPD 1009 0 0 0 0 0 0
wb97x-d/def2-TZVPPD/ddx-water 974 0 0 35 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error 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: Saturday, 02 November 2024 12:54AM Process ID: 2659 Host: openff-qca-qm-jw-nagl2-67555bcd7f-sp5gb PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 25.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138771443', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_bs_radius_alpha': 5.0, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 12, 1.0], [0, 13, 1.0], [0, 14, 1.0], [1, 2, 1.0], [1, 3, 1.0], [1, 15, 1.0], [2, 16, 1.0], [2, 17, 1.0], [2, 18, 1.0], [3, 4, 1.0], [3, 7, 1.0], [3, 19, 1.0], [4, 5, 1.0], [4, 20, 1.0], [4, 21, 1.0], [5, 6, 1.0], [6, 7, 1.0], [6, 8, 1.0], [6, 22, 1.0], [7, 23, 1.0], [7, 24, 1.0], [8, 9, 1.0], [8, 25, 1.0], [8, 26, 1.0], [9, 10, 2.0], [9, 11, 1.0], [11, 27, 1.0], [11, 28, 1.0], [11, 29, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:21][C:5]1([C:4]([N+:8]([C:7]([S:6]1)([H:23])[C:9]([H:26])([H:27])[C:10](=[O:11])[C:12]([H:28])([H:29])[H:30])([H:24])[H:25])([H:20])[C:2]([H:16])([C:1]([H:13])([H:14])[H:15])[C:3]([H:17])([H:18])[H:19])[H:22]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-1.75842694, 2.0145693, -4.95492268, -2.43422196, -0.12085667, -3.10891072, -4.26858991, -1.96312113, -4.4022419, -0.08976427, -1.58943762, -2.20869116, -0.47666297, -3.42603772, -0.01816511, -0.45689792, -1.57761683, 2.87414447, 1.65321936, 0.82200842, 1.57794261, 1.98173313, 0.14703749, -1.19599643, 0.69143443, 3.52124583, 1.89915163, 0.72077369, 4.26456637, 4.6923757, 1.6053075, 2.84820173, 6.19882213, -0.38948275, 6.79462128, 5.36813065, -0.71580833, 3.55739614, -4.08545233, -0.67229592, 1.31634839, -6.55129168, -3.47045171, 2.84863652, -5.70156803, -3.37895461, 0.67771452, -1.47468075, -4.91706321, -3.44558354, -3.1505007, -3.4057636, -2.83909983, -6.04492095, -5.92527967, -0.94507634, -5.03864393, 0.75239804, -2.54073792, -3.81304707, -2.25657015, -4.40825119, -0.15393495, 1.01046394, -4.82986196, 0.02418918, 3.49326444, 0.65896772, 2.43318329, 3.64343712, -0.76806661, -1.38252915, 2.13461979, 1.71575025, -2.26550261, -1.20024162, 3.746344, 1.14627127, 1.91648735, 4.83746947, 0.89706847, -2.41775348, 6.76485332, 5.05523272, -0.01906353, 7.19495456, 7.33513412, 0.39755722, 8.2815873, 4.19554494], 'id': 123357501, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:21][C:5]1([C:4]([N+:8]([C:7]([S:6]1)([H:23])[C:9]([H:26])([H:27])[C:10](=[O:11])[C:12]([H:28])([H:29])[H:30])([H:24])[H:25])([H:20])[C:2]([H:16])([C:1]([H:13])([H:14])[H:15])[C:3]([H:17])([H:18])[H:19])[H:22]', 'molecular_formula': 'C9H18NOS', 'molecule_hash': 'f9aa9bd717d5596ac7809eca0f7ac0309d170475'}, 'molecular_charge': 1.0, 'molecular_multiplicity': 1, 'name': 'C9H18NOS', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'S', 'C', 'N', 'C', 'C', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-nagl2-67555bcd7f-sp5gb *** at Sat Nov 2 00:54:03 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => 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 => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-5, 7, 9-10, 12 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 6 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 8 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 11 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-30 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 25600 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.758426940000 2.014569300000 -4.954922680000 12.000000000000 C -2.434221960000 -0.120856670000 -3.108910720000 12.000000000000 C -4.268589910000 -1.963121130000 -4.402241900000 12.000000000000 C -0.089764270000 -1.589437620000 -2.208691160000 12.000000000000 C -0.476662970000 -3.426037720000 -0.018165110000 12.000000000000 S -0.456897920000 -1.577616830000 2.874144470000 31.972071174400 C 1.653219360000 0.822008420000 1.577942610000 12.000000000000 N 1.981733130000 0.147037490000 -1.195996430000 14.003074004430 C 0.691434430000 3.521245830000 1.899151630000 12.000000000000 C 0.720773690000 4.264566370000 4.692375700000 12.000000000000 O 1.605307500000 2.848201730000 6.198822130000 15.994914619570 C -0.389482750000 6.794621280000 5.368130650000 12.000000000000 H -0.715808330000 3.557396140000 -4.085452330000 1.007825032230 H -0.672295920000 1.316348390000 -6.551291680000 1.007825032230 H -3.470451710000 2.848636520000 -5.701568030000 1.007825032230 H -3.378954610000 0.677714520000 -1.474680750000 1.007825032230 H -4.917063210000 -3.445583540000 -3.150500700000 1.007825032230 H -3.405763600000 -2.839099830000 -6.044920950000 1.007825032230 H -5.925279670000 -0.945076340000 -5.038643930000 1.007825032230 H 0.752398040000 -2.540737920000 -3.813047070000 1.007825032230 H -2.256570150000 -4.408251190000 -0.153934950000 1.007825032230 H 1.010463940000 -4.829861960000 0.024189180000 1.007825032230 H 3.493264440000 0.658967720000 2.433183290000 1.007825032230 H 3.643437120000 -0.768066610000 -1.382529150000 1.007825032230 H 2.134619790000 1.715750250000 -2.265502610000 1.007825032230 H -1.200241620000 3.746344000000 1.146271270000 1.007825032230 H 1.916487350000 4.837469470000 0.897068470000 1.007825032230 H -2.417753480000 6.764853320000 5.055232720000 1.007825032230 H -0.019063530000 7.194954560000 7.335134120000 1.007825032230 H 0.397557220000 8.281587300000 4.195544940000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04166 B = 0.01550 C = 0.01340 [cm^-1] Rotational constants: A = 1248.95632 B = 464.82464 C = 401.72704 [MHz] Nuclear repulsion = 880.732706049442527 Charge = 1 Multiplicity = 1 Electrons = 102 Nalpha = 51 Nbeta = 51 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 287 Number of basis functions: 767 Number of Cartesian functions: 858 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 5 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1221734 Total Blocks = 8928 Max Points = 256 Max Functions = 625 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 7, 9-10, 12 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 6 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 8 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 11 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-30 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -0.930519 1.066064 -2.622032 2.118050 6.00 -1.288135 -0.063955 -1.645165 2.118050 6.00 -2.258841 -1.038839 -2.329566 2.118050 6.00 -0.047501 -0.841094 -1.168789 2.118050 6.00 -0.252239 -1.812981 -0.009613 2.118050 16.00 -0.241780 -0.834839 1.520932 2.219250 6.00 0.874846 0.434988 0.835011 2.118050 7.00 1.048688 0.077809 -0.632894 2.013000 6.00 0.365891 1.863363 1.004988 2.118050 6.00 0.381417 2.256711 2.483098 2.118050 8.00 0.849492 1.507203 3.280275 1.925000 6.00 -0.206105 3.595559 2.840692 2.118050 1.00 -0.378789 1.882493 -2.161928 1.587300 1.00 -0.355764 0.696582 -3.466794 1.587300 1.00 -1.836484 1.507434 -3.017140 1.587300 1.00 -1.788066 0.358631 -0.780367 1.587300 1.00 -2.601998 -1.823324 -1.667173 1.587300 1.00 -1.802252 -1.502387 -3.198834 1.587300 1.00 -3.135523 -0.500113 -2.666336 1.587300 1.00 0.398152 -1.344501 -2.017778 1.587300 1.00 -1.194125 -2.332746 -0.081459 1.587300 1.00 0.534714 -2.555853 0.012800 1.587300 1.00 1.848556 0.348711 1.287585 1.587300 1.00 1.928024 -0.406443 -0.731603 1.587300 1.00 1.129592 0.907936 -1.198852 1.587300 1.00 -0.635141 1.982480 0.606581 1.587300 1.00 1.014161 2.559879 0.474708 1.587300 1.00 -1.279420 3.579806 2.675114 1.587300 1.00 -0.010088 3.807406 3.881586 1.587300 1.00 0.210378 4.382427 2.220187 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -1.758427 2.014569 -4.954923 4.002534 6.00 -2.434222 -0.120857 -3.108911 4.002534 6.00 -4.268590 -1.963121 -4.402242 4.002534 6.00 -0.089764 -1.589438 -2.208691 4.002534 6.00 -0.476663 -3.426038 -0.018165 4.002534 16.00 -0.456898 -1.577617 2.874144 4.193775 6.00 1.653219 0.822008 1.577943 4.002534 7.00 1.981733 0.147037 -1.195996 3.804019 6.00 0.691434 3.521246 1.899152 4.002534 6.00 0.720774 4.264566 4.692376 4.002534 8.00 1.605308 2.848202 6.198822 3.637723 6.00 -0.389483 6.794621 5.368131 4.002534 1.00 -0.715808 3.557396 -4.085452 2.999562 1.00 -0.672296 1.316348 -6.551292 2.999562 1.00 -3.470452 2.848637 -5.701568 2.999562 1.00 -3.378955 0.677715 -1.474681 2.999562 1.00 -4.917063 -3.445584 -3.150501 2.999562 1.00 -3.405764 -2.839100 -6.044921 2.999562 1.00 -5.925280 -0.945076 -5.038644 2.999562 1.00 0.752398 -2.540738 -3.813047 2.999562 1.00 -2.256570 -4.408251 -0.153935 2.999562 1.00 1.010464 -4.829862 0.024189 2.999562 1.00 3.493264 0.658968 2.433183 2.999562 1.00 3.643437 -0.768067 -1.382529 2.999562 1.00 2.134620 1.715750 -2.265503 2.999562 1.00 -1.200242 3.746344 1.146271 2.999562 1.00 1.916487 4.837469 0.897068 2.999562 1.00 -2.417753 6.764853 5.055233 2.999562 1.00 -0.019064 7.194955 7.335134 2.999562 1.00 0.397557 8.281587 4.195545 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 14.600 GiB; user supplied 14.600 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 14950 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 14.2029 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 421 Number of basis functions: 1281 Number of Cartesian functions: 1502 Spherical Harmonics?: true Max angular momentum: 4 Cached 25.0% of DFT collocation blocks in 3.513 [GiB]. Minimum eigenvalue in the overlap matrix is 1.2900394613E-06. Reciprocal condition number of the overlap matrix is 6.4080534762E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 767 767 ------------------------- Total 767 767 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -881.81946094681098 -8.81819e+02 0.00000e+00 @DF-RKS iter 1: -881.32080513156518 4.98656e-01 1.43600e-03 DIIS/ADIIS @DF-RKS iter 2: -879.05686167557758 2.26394e+00 6.52731e-03 DIIS/ADIIS @DF-RKS iter 3: -881.53568072314965 -2.47882e+00 1.00294e-03 DIIS/ADIIS @DF-RKS iter 4: -881.59438216206502 -5.87014e-02 6.37732e-03 DIIS/ADIIS @DF-RKS iter 5: -883.90334073474241 -2.30896e+00 6.53836e-03 DIIS/ADIIS @DF-RKS iter 6: -889.31139134038824 -5.40805e+00 7.28215e-03 DIIS/ADIIS @DF-RKS iter 7: -890.55798706997632 -1.24660e+00 7.87960e-03 DIIS/ADIIS @DF-RKS iter 8: -891.95460582555688 -1.39662e+00 8.45406e-03 DIIS/ADIIS @DF-RKS iter 9: -893.66836185022987 -1.71376e+00 9.12885e-03 DIIS/ADIIS @DF-RKS iter 10: -896.31959962898566 -2.65124e+00 9.96770e-03 DIIS/ADIIS @DF-RKS iter 11: -900.66749646622316 -4.34790e+00 1.08216e-02 DIIS/ADIIS @DF-RKS iter 12: -920.84102357373661 -2.01735e+01 1.26290e-02 DIIS/ADIIS @DF-RKS iter 13: -924.36772341093001 -3.52670e+00 9.74348e-03 DIIS/ADIIS @DF-RKS iter 14: -944.59125676944643 -2.02235e+01 1.41266e-02 DIIS/ADIIS @DF-RKS iter 15: -968.91837309349182 -2.43271e+01 7.65599e-03 DIIS/ADIIS @DF-RKS iter 16: -973.41050934804548 -4.49214e+00 8.53868e-03 DIIS/ADIIS @DF-RKS iter 17: -977.46236391821481 -4.05185e+00 6.49442e-03 DIIS/ADIIS @DF-RKS iter 18: -981.97712553358883 -4.51476e+00 7.26802e-03 DIIS/ADIIS @DF-RKS iter 19: -985.60577784161796 -3.62865e+00 6.26357e-03 DIIS/ADIIS @DF-RKS iter 20: -989.14512856397062 -3.53935e+00 5.94207e-03 DIIS/ADIIS @DF-RKS iter 21: -993.54572309879495 -4.40059e+00 5.85555e-03 DIIS/ADIIS @DF-RKS iter 22: -998.62118354395886 -5.07546e+00 7.40321e-03 DIIS/ADIIS @DF-RKS iter 23: -998.83393324778785 -2.12750e-01 7.35006e-03 DIIS/ADIIS @DF-RKS iter 24: -1001.25291924136707 -2.41899e+00 8.13682e-03 DIIS/ADIIS @DF-RKS iter 25: -1001.75528405592092 -5.02365e-01 7.67394e-03 DIIS/ADIIS @DF-RKS iter 26: -1002.51132867907745 -7.56045e-01 7.73309e-03 DIIS/ADIIS @DF-RKS iter 27: -1003.47242249204510 -9.61094e-01 7.58160e-03 DIIS/ADIIS @DF-RKS iter 28: -1002.93236011967269 5.40062e-01 8.66198e-03 DIIS/ADIIS @DF-RKS iter 29: -1005.97791444131065 -3.04555e+00 6.98143e-03 DIIS/ADIIS @DF-RKS iter 30: -1005.19816885140449 7.79746e-01 7.76886e-03 DIIS/ADIIS @DF-RKS iter 31: -1007.62379948944749 -2.42563e+00 6.91144e-03 DIIS/ADIIS @DF-RKS iter 32: -1011.44435360901321 -3.82055e+00 4.40269e-03 DIIS/ADIIS @DF-RKS iter 33: -1012.70457548434024 -1.26022e+00 3.19880e-03 DIIS/ADIIS @DF-RKS iter 34: -1013.97108291350128 -1.26651e+00 1.68567e-03 DIIS/ADIIS @DF-RKS iter 35: -1014.37007096226955 -3.98988e-01 1.05478e-03 DIIS/ADIIS @DF-RKS iter 36: -1014.59383521424888 -2.23764e-01 7.15350e-04 DIIS/ADIIS @DF-RKS iter 37: -1014.75998670669094 -1.66151e-01 6.77333e-04 DIIS/ADIIS @DF-RKS iter 38: -1014.84658473405966 -8.65980e-02 6.11052e-04 DIIS/ADIIS @DF-RKS iter 39: -1015.00084965466885 -1.54265e-01 6.77219e-04 DIIS/ADIIS @DF-RKS iter 40: -1014.89612009235202 1.04730e-01 6.65306e-04 DIIS/ADIIS @DF-RKS iter 41: -1014.87468928009366 2.14308e-02 6.66059e-04 DIIS/ADIIS @DF-RKS iter 42: -1015.00658732577995 -1.31898e-01 7.29038e-04 DIIS/ADIIS @DF-RKS iter 43: -1014.89638872984995 1.10199e-01 7.45379e-04 DIIS/ADIIS @DF-RKS iter 44: -1014.83850284189452 5.78859e-02 8.47672e-04 DIIS/ADIIS @DF-RKS iter 45: -1014.93937812726529 -1.00875e-01 8.71406e-04 DIIS/ADIIS @DF-RKS iter 46: -1014.91303253912884 2.63456e-02 8.73515e-04 DIIS/ADIIS @DF-RKS iter 47: -1014.96321454223266 -5.01820e-02 8.92780e-04 DIIS/ADIIS @DF-RKS iter 48: -1015.00719500478613 -4.39805e-02 8.42719e-04 DIIS/ADIIS @DF-RKS iter 49: -1015.17359318547244 -1.66398e-01 8.68418e-04 DIIS/ADIIS @DF-RKS iter 50: -1015.03538427317449 1.38209e-01 8.37437e-04 DIIS/ADIIS @DF-RKS iter 51: -1015.00763191124361 2.77524e-02 8.80453e-04 DIIS/ADIIS @DF-RKS iter 52: -1015.04831486475985 -4.06830e-02 8.78626e-04 DIIS/ADIIS @DF-RKS iter 53: -1015.26804977107781 -2.19735e-01 9.85236e-04 DIIS/ADIIS @DF-RKS iter 54: -1015.07421574414445 1.93834e-01 7.84402e-04 DIIS/ADIIS @DF-RKS iter 55: -1015.04252688748602 3.16889e-02 1.03807e-03 DIIS/ADIIS @DF-RKS iter 56: -1015.06623280460951 -2.37059e-02 1.11417e-03 DIIS/ADIIS @DF-RKS iter 57: -1015.06044665093998 5.78615e-03 1.12030e-03 DIIS/ADIIS @DF-RKS iter 58: -1015.05111935463970 9.32730e-03 1.15682e-03 DIIS/ADIIS @DF-RKS iter 59: -1015.15419706660907 -1.03078e-01 1.21963e-03 DIIS/ADIIS @DF-RKS iter 60: -1015.11417232367819 4.00247e-02 1.01632e-03 DIIS/ADIIS @DF-RKS iter 61: -1014.99043991038684 1.23732e-01 1.02174e-03 DIIS/ADIIS @DF-RKS iter 62: -1014.98289901718601 7.54089e-03 1.04483e-03 DIIS/ADIIS @DF-RKS iter 63: -1015.11366707003015 -1.30768e-01 7.77470e-04 DIIS/ADIIS @DF-RKS iter 64: -1015.20673448054811 -9.30674e-02 8.89246e-04 DIIS/ADIIS @DF-RKS iter 65: -1015.15268471765614 5.40498e-02 8.64724e-04 DIIS/ADIIS @DF-RKS iter 66: -1015.03815951685328 1.14525e-01 8.44631e-04 DIIS/ADIIS @DF-RKS iter 67: -1014.95931869548770 7.88408e-02 9.40354e-04 DIIS/ADIIS @DF-RKS iter 68: -1015.05256729600183 -9.32486e-02 9.55202e-04 DIIS/ADIIS @DF-RKS iter 69: -1015.15272158543826 -1.00154e-01 1.00651e-03 DIIS/ADIIS @DF-RKS iter 70: -1015.18143231101385 -2.87107e-02 9.82090e-04 DIIS/ADIIS @DF-RKS iter 71: -1015.29571205190950 -1.14280e-01 1.06859e-03 DIIS/ADIIS @DF-RKS iter 72: -1015.20504641326625 9.06656e-02 1.04491e-03 DIIS/ADIIS @DF-RKS iter 73: -1015.17619189674861 2.88545e-02 1.00372e-03 DIIS/ADIIS @DF-RKS iter 74: -1015.06666045951374 1.09531e-01 1.03454e-03 DIIS/ADIIS @DF-RKS iter 75: -1015.00755606005600 5.91044e-02 9.79363e-04 DIIS/ADIIS @DF-RKS iter 76: -1014.94270277328292 6.48533e-02 1.05947e-03 DIIS/ADIIS @DF-RKS iter 77: -1014.71705187262660 2.25651e-01 1.22297e-03 DIIS/ADIIS @DF-RKS iter 78: -1014.87194570957490 -1.54894e-01 1.14622e-03 DIIS/ADIIS @DF-RKS iter 79: -1014.98373294469980 -1.11787e-01 1.02761e-03 DIIS/ADIIS @DF-RKS iter 80: -1014.91486946392797 6.88635e-02 1.12639e-03 DIIS/ADIIS @DF-RKS iter 81: -1015.03354243501531 -1.18673e-01 9.32775e-04 DIIS/ADIIS @DF-RKS iter 82: -1015.32147913277424 -2.87937e-01 8.61121e-04 DIIS/ADIIS @DF-RKS iter 83: -1015.82112594010880 -4.99647e-01 1.18672e-03 DIIS/ADIIS @DF-RKS iter 84: -1015.65330581827766 1.67820e-01 1.30510e-03 DIIS/ADIIS @DF-RKS iter 85: -1015.71048331320981 -5.71775e-02 1.20509e-03 DIIS/ADIIS @DF-RKS iter 86: -1015.72161757347965 -1.11343e-02 1.06974e-03 DIIS/ADIIS @DF-RKS iter 87: -1015.48923093404460 2.32387e-01 1.00729e-03 DIIS/ADIIS @DF-RKS iter 88: -1015.55132125103955 -6.20903e-02 9.97292e-04 DIIS/ADIIS @DF-RKS iter 89: -1015.44331362611865 1.08008e-01 1.10164e-03 DIIS/ADIIS @DF-RKS iter 90: -1015.41374108024218 2.95725e-02 1.27671e-03 DIIS/ADIIS @DF-RKS iter 91: -1015.16400833450859 2.49733e-01 1.19063e-03 DIIS/ADIIS @DF-RKS iter 92: -1015.15372158556136 1.02867e-02 1.00932e-03 DIIS/ADIIS @DF-RKS iter 93: -1015.32932571561275 -1.75604e-01 8.37935e-04 DIIS/ADIIS @DF-RKS iter 94: -1015.16757754341995 1.61748e-01 7.10618e-04 DIIS/ADIIS @DF-RKS iter 95: -1015.11968885797785 4.78887e-02 8.32522e-04 DIIS/ADIIS @DF-RKS iter 96: -1015.19519217059167 -7.55033e-02 1.08917e-03 DIIS/ADIIS @DF-RKS iter 97: -1015.22564158680984 -3.04494e-02 9.11237e-04 DIIS/ADIIS @DF-RKS iter 98: -1015.28943039542162 -6.37888e-02 8.48208e-04 DIIS/ADIIS @DF-RKS iter 99: -1015.28833093186995 1.09946e-03 8.26867e-04 DIIS/ADIIS @DF-RKS iter 100: -1015.11230019950494 1.76031e-01 8.40577e-04 DIIS/ADIIS @DF-RKS iter 101: -1015.06894047159176 4.33597e-02 8.27430e-04 DIIS/ADIIS @DF-RKS iter 102: -1015.20501071086471 -1.36070e-01 8.38014e-04 DIIS/ADIIS @DF-RKS iter 103: -1015.21882692056954 -1.38162e-02 7.94021e-04 DIIS/ADIIS @DF-RKS iter 104: -1015.24017051061924 -2.13436e-02 7.78057e-04 DIIS/ADIIS @DF-RKS iter 105: -1015.22220399474247 1.79665e-02 7.51954e-04 DIIS/ADIIS @DF-RKS iter 106: -1015.29731431853588 -7.51103e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 107: -1015.44335854928033 -1.46044e-01 7.96592e-04 DIIS/ADIIS @DF-RKS iter 108: -1015.46203633364235 -1.86778e-02 8.48260e-04 DIIS/ADIIS @DF-RKS iter 109: -1015.36150945831082 1.00527e-01 9.82095e-04 DIIS/ADIIS @DF-RKS iter 110: -1015.36835096423101 -6.84151e-03 7.35844e-04 DIIS/ADIIS @DF-RKS iter 111: -1015.29457835839048 7.37726e-02 9.11169e-04 DIIS/ADIIS @DF-RKS iter 112: -1015.41953938918175 -1.24961e-01 9.34092e-04 DIIS/ADIIS @DF-RKS iter 113: -1015.44407063578967 -2.45312e-02 9.07804e-04 DIIS/ADIIS @DF-RKS iter 114: -1015.43904198266148 5.02865e-03 8.96756e-04 DIIS/ADIIS @DF-RKS iter 115: -1015.43283849430884 6.20349e-03 8.78754e-04 DIIS/ADIIS @DF-RKS iter 116: -1015.48524136880076 -5.24029e-02 8.86271e-04 DIIS/ADIIS @DF-RKS iter 117: -1015.56719889028614 -8.19575e-02 8.39651e-04 DIIS/ADIIS @DF-RKS iter 118: -1015.49563188924049 7.15670e-02 7.81979e-04 DIIS/ADIIS @DF-RKS iter 119: -1015.54276323406748 -4.71313e-02 7.92275e-04 DIIS/ADIIS @DF-RKS iter 120: -1015.53985267916255 2.91055e-03 7.71162e-04 DIIS/ADIIS @DF-RKS iter 121: -1015.59755560648455 -5.77029e-02 9.04393e-04 DIIS/ADIIS @DF-RKS iter 122: -1015.41160174248466 1.85954e-01 9.28940e-04 DIIS/ADIIS @DF-RKS iter 123: -1015.36102730342691 5.05744e-02 1.03434e-03 DIIS/ADIIS @DF-RKS iter 124: -1015.60152169212915 -2.40494e-01 9.23675e-04 DIIS/ADIIS @DF-RKS iter 125: -1015.60984590880014 -8.32422e-03 9.49121e-04 DIIS/ADIIS @DF-RKS iter 126: -1015.57840778155048 3.14381e-02 9.67961e-04 DIIS/ADIIS @DF-RKS iter 127: -1015.49357025888457 8.48375e-02 1.21441e-03 DIIS/ADIIS @DF-RKS iter 128: -1015.63180481767904 -1.38235e-01 1.15119e-03 DIIS/ADIIS @DF-RKS iter 129: -1015.67446381267303 -4.26590e-02 1.03740e-03 DIIS/ADIIS @DF-RKS iter 130: -1015.78509662594115 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8.20827e-04 DIIS/ADIIS @DF-RKS iter 171: -1015.94241816826855 1.33099e-02 8.19007e-04 DIIS/ADIIS @DF-RKS iter 172: -1016.02328960765817 -8.08714e-02 8.54625e-04 DIIS/ADIIS @DF-RKS iter 173: -1016.02793508451055 -4.64548e-03 8.18815e-04 DIIS/ADIIS @DF-RKS iter 174: -1015.95332221834838 7.46129e-02 8.06182e-04 DIIS/ADIIS @DF-RKS iter 175: -1015.52424808161504 4.29074e-01 1.36470e-03 DIIS/ADIIS @DF-RKS iter 176: -1016.09089855944308 -5.66650e-01 8.59177e-04 DIIS/ADIIS @DF-RKS iter 177: -1016.19912205980836 -1.08224e-01 8.62101e-04 DIIS/ADIIS @DF-RKS iter 178: -1016.18934960051183 9.77246e-03 8.51858e-04 DIIS/ADIIS @DF-RKS iter 179: -1016.22666754074271 -3.73179e-02 8.71902e-04 DIIS/ADIIS @DF-RKS iter 180: -1016.18203776781104 4.46298e-02 8.28648e-04 DIIS/ADIIS @DF-RKS iter 181: -1016.31584637079550 -1.33809e-01 1.00257e-03 DIIS/ADIIS @DF-RKS iter 182: -1016.24531756496583 7.05288e-02 9.02744e-04 DIIS/ADIIS @DF-RKS iter 183: -1016.21015159984597 3.51660e-02 8.76767e-04 DIIS/ADIIS @DF-RKS iter 184: -1016.21263383107066 -2.48223e-03 8.89444e-04 DIIS/ADIIS @DF-RKS iter 185: -1016.06776353267117 1.44870e-01 8.64648e-04 DIIS/ADIIS @DF-RKS iter 186: -1015.72762420764604 3.40139e-01 1.18871e-03 DIIS/ADIIS @DF-RKS iter 187: -1016.22028063087168 -4.92656e-01 9.12625e-04 DIIS/ADIIS @DF-RKS iter 188: -1016.29787083968301 -7.75902e-02 9.87638e-04 DIIS/ADIIS @DF-RKS iter 189: -1016.17277779146843 1.25093e-01 8.88776e-04 DIIS/ADIIS @DF-RKS iter 190: -1016.12574575882331 4.70320e-02 8.83094e-04 DIIS/ADIIS @DF-RKS iter 191: -1016.11195066429275 1.37951e-02 9.03449e-04 DIIS/ADIIS @DF-RKS iter 192: -1016.12746120858219 -1.55105e-02 8.88977e-04 DIIS/ADIIS @DF-RKS iter 193: -1016.12881435045813 -1.35314e-03 8.85557e-04 DIIS/ADIIS @DF-RKS iter 194: -1016.13491510523329 -6.10075e-03 8.87886e-04 DIIS/ADIIS @DF-RKS iter 195: -1016.14658339869789 -1.16683e-02 8.93948e-04 DIIS/ADIIS @DF-RKS iter 196: -1015.98273214021538 1.63851e-01 9.12593e-04 DIIS/ADIIS @DF-RKS iter 197: -1015.32598451871149 6.56748e-01 1.81918e-03 DIIS/ADIIS @DF-RKS iter 198: -1016.11170256505898 -7.85718e-01 8.70067e-04 DIIS/ADIIS @DF-RKS iter 199: -1016.39670710740256 -2.85005e-01 1.12739e-03 DIIS/ADIIS @DF-RKS iter 200: -1016.24488899209177 1.51818e-01 1.03780e-03 DIIS/ADIIS PsiException: Could not converge SCF iterations in 200 iterations. Failed to converge. Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema val, wfn = methods_dict_[json_data["driver"]](method, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3211, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **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 : {138771443} ------------------------------------- ------------------------------------- count : 1 unknown_error 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: Saturday, 02 November 2024 12:38AM Process ID: 2638 Host: openff-qca-qm-jw-nagl2-67555bcd7f-sp5gb PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 25.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138771407', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_bs_radius_alpha': 5.0, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 9, 1.0], [0, 10, 1.0], [0, 11, 1.0], [1, 2, 1.0], [1, 8, 1.0], [1, 12, 1.0], [2, 3, 1.0], [2, 13, 1.0], [2, 14, 1.0], [3, 4, 1.0], [3, 5, 1.0], [3, 6, 1.0], [4, 15, 1.0], [4, 16, 1.0], [4, 17, 1.0], [5, 18, 1.0], [5, 19, 1.0], [5, 20, 1.0], [6, 7, 1.0], [6, 21, 1.0], [6, 22, 1.0], [7, 23, 1.0], [7, 24, 1.0], [8, 25, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([C:3]([H:14])([H:15])[C:4]([C:5]([H:16])([H:17])[H:18])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[N:8]([H:24])[H:25])[O:9][H:26]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-1.23752253, -5.39293123, -3.04203045, -0.41466808, -2.65127374, -3.38382858, 0.7175684, -1.3555637, -1.05648836, -0.94990406, -0.78131024, 1.28193475, -3.56230126, 0.23230586, 0.52907164, -1.25673475, -3.11087532, 2.99186524, 0.47723131, 1.28960899, 2.76970394, -0.72366084, 1.94089421, 5.16039557, 1.53208513, -2.52202152, -5.2107399, -1.71104575, -6.21190744, -4.8667563, 0.27324039, -6.51164329, -2.22345947, -2.89911211, -5.55850312, -1.85952102, -2.02239024, -1.55881078, -4.04930335, 2.35548636, -2.45060587, -0.47246538, 1.45650948, 0.42424068, -1.76400741, -4.55733446, 0.91050049, 2.18264878, -4.71430283, -1.21725291, -0.35554705, -3.3970441, 1.79444913, -0.79495277, -2.39521462, -2.6541436, 4.63350895, 0.56867139, -3.79346288, 3.64542326, -2.18390991, -4.65953968, 2.03121185, 0.52108698, 2.98904275, 1.62321822, 2.43746199, 0.69214269, 3.01131414, -0.29123198, 0.68570704, 6.50750789, -0.10722508, 3.62296472, 5.76787642, 0.93711925, -3.18651426, -6.76245483], 'id': 90002018, 'identifiers': {'molecular_formula': 'C7H17NO', 'molecule_hash': '7705f1c2a2f31605f78ae0055792ecaaea85979c'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C7H17NO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': 'v0.24.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-nagl2-67555bcd7f-sp5gb *** at Sat Nov 2 00:38:25 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => 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 => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 8 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 9 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 10-26 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 25600 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.237522530000 -5.392931230000 -3.042030450000 12.000000000000 C -0.414668080000 -2.651273740000 -3.383828580000 12.000000000000 C 0.717568400000 -1.355563700000 -1.056488360000 12.000000000000 C -0.949904060000 -0.781310240000 1.281934750000 12.000000000000 C -3.562301260000 0.232305860000 0.529071640000 12.000000000000 C -1.256734750000 -3.110875320000 2.991865240000 12.000000000000 C 0.477231310000 1.289608990000 2.769703940000 12.000000000000 N -0.723660840000 1.940894210000 5.160395570000 14.003074004430 O 1.532085130000 -2.522021520000 -5.210739900000 15.994914619570 H -1.711045750000 -6.211907440000 -4.866756300000 1.007825032230 H 0.273240390000 -6.511643290000 -2.223459470000 1.007825032230 H -2.899112110000 -5.558503120000 -1.859521020000 1.007825032230 H -2.022390240000 -1.558810780000 -4.049303350000 1.007825032230 H 2.355486360000 -2.450605870000 -0.472465380000 1.007825032230 H 1.456509480000 0.424240680000 -1.764007410000 1.007825032230 H -4.557334460000 0.910500490000 2.182648780000 1.007825032230 H -4.714302830000 -1.217252910000 -0.355547050000 1.007825032230 H -3.397044100000 1.794449130000 -0.794952770000 1.007825032230 H -2.395214620000 -2.654143600000 4.633508950000 1.007825032230 H 0.568671390000 -3.793462880000 3.645423260000 1.007825032230 H -2.183909910000 -4.659539680000 2.031211850000 1.007825032230 H 0.521086980000 2.989042750000 1.623218220000 1.007825032230 H 2.437461990000 0.692142690000 3.011314140000 1.007825032230 H -0.291231980000 0.685707040000 6.507507890000 1.007825032230 H -0.107225080000 3.622964720000 5.767876420000 1.007825032230 H 0.937119250000 -3.186514260000 -6.762454830000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.07053 B = 0.02725 C = 0.02312 [cm^-1] Rotational constants: A = 2114.28781 B = 817.02480 C = 693.04704 [MHz] Nuclear repulsion = 508.359521337095487 Charge = 0 Multiplicity = 1 Electrons = 74 Nalpha = 37 Nbeta = 37 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 237 Number of basis functions: 625 Number of Cartesian functions: 696 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 5 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1046938 Total Blocks = 7408 Max Points = 256 Max Functions = 545 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-7 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 8 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 9 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 10-26 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -0.654869 -2.853816 -1.609773 2.118050 6.00 -0.219433 -1.402994 -1.790645 2.118050 6.00 0.379721 -0.717333 -0.559070 2.118050 6.00 -0.502668 -0.413452 0.678371 2.118050 6.00 -1.885089 0.122931 0.279973 2.118050 6.00 -0.665035 -1.646204 1.583227 2.118050 6.00 0.252540 0.682432 1.465664 2.118050 7.00 -0.382945 1.027077 2.730764 2.013000 8.00 0.810745 -1.334596 -2.757405 1.925000 1.00 -0.905446 -3.287200 -2.575377 1.587300 1.00 0.144593 -3.445813 -1.176604 1.587300 1.00 -1.534144 -2.941433 -0.984016 1.587300 1.00 -1.070203 -0.824887 -2.142799 1.587300 1.00 1.246470 -1.296805 -0.250018 1.587300 1.00 0.770752 0.224498 -0.933473 1.587300 1.00 -2.411638 0.481816 1.155008 1.587300 1.00 -2.494702 -0.644142 -0.188147 1.587300 1.00 -1.797638 0.949582 -0.420671 1.587300 1.00 -1.267493 -1.404512 2.451947 1.587300 1.00 0.300928 -2.007414 1.929075 1.587300 1.00 -1.155675 -2.465722 1.074871 1.587300 1.00 0.275747 1.581733 0.858970 1.587300 1.00 1.289849 0.366266 1.593519 1.587300 1.00 -0.154113 0.362861 3.443625 1.587300 1.00 -0.056741 1.917190 3.052229 1.587300 1.00 0.495902 -1.686231 -3.578537 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -1.237523 -5.392931 -3.042030 4.002534 6.00 -0.414668 -2.651274 -3.383829 4.002534 6.00 0.717568 -1.355564 -1.056488 4.002534 6.00 -0.949904 -0.781310 1.281935 4.002534 6.00 -3.562301 0.232306 0.529072 4.002534 6.00 -1.256735 -3.110875 2.991865 4.002534 6.00 0.477231 1.289609 2.769704 4.002534 7.00 -0.723661 1.940894 5.160396 3.804019 8.00 1.532085 -2.522022 -5.210740 3.637723 1.00 -1.711046 -6.211907 -4.866756 2.999562 1.00 0.273240 -6.511643 -2.223459 2.999562 1.00 -2.899112 -5.558503 -1.859521 2.999562 1.00 -2.022390 -1.558811 -4.049303 2.999562 1.00 2.355486 -2.450606 -0.472465 2.999562 1.00 1.456509 0.424241 -1.764007 2.999562 1.00 -4.557334 0.910500 2.182649 2.999562 1.00 -4.714303 -1.217253 -0.355547 2.999562 1.00 -3.397044 1.794449 -0.794953 2.999562 1.00 -2.395215 -2.654144 4.633509 2.999562 1.00 0.568671 -3.793463 3.645423 2.999562 1.00 -2.183910 -4.659540 2.031212 2.999562 1.00 0.521087 2.989043 1.623218 2.999562 1.00 2.437462 0.692143 3.011314 2.999562 1.00 -0.291232 0.685707 6.507508 2.999562 1.00 -0.107225 3.622965 5.767876 2.999562 1.00 0.937119 -3.186514 -6.762455 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 7.908 GiB; user supplied 7.908 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 8097 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 9.1832 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 327 Number of basis functions: 985 Number of Cartesian functions: 1149 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 5.661 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2282124954E-07. Reciprocal condition number of the overlap matrix is 4.6046204686E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- --- Too many errors; truncated here --- ```
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 commented 3 weeks ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-03 12:04 UTC

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

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
wb97x-d/def2-TZVPPD 1009 0 0 0 0 0 0
wb97x-d/def2-TZVPPD/ddx-water 974 0 0 35 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 unknown_error 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, 03 November 2024 12:28AM Process ID: 3394 Host: openff-qca-qm-jw-nagl2-67555bcd7f-sp5gb PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 25.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138771443', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_bs_radius_alpha': 5.0, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 12, 1.0], [0, 13, 1.0], [0, 14, 1.0], [1, 2, 1.0], [1, 3, 1.0], [1, 15, 1.0], [2, 16, 1.0], [2, 17, 1.0], [2, 18, 1.0], [3, 4, 1.0], [3, 7, 1.0], [3, 19, 1.0], [4, 5, 1.0], [4, 20, 1.0], [4, 21, 1.0], [5, 6, 1.0], [6, 7, 1.0], [6, 8, 1.0], [6, 22, 1.0], [7, 23, 1.0], [7, 24, 1.0], [8, 9, 1.0], [8, 25, 1.0], [8, 26, 1.0], [9, 10, 2.0], [9, 11, 1.0], [11, 27, 1.0], [11, 28, 1.0], [11, 29, 1.0]], 'extras': {'_qcfractal_tags': {'keywords': '2', 'program': 'psi4'}, 'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:21][C:5]1([C:4]([N+:8]([C:7]([S:6]1)([H:23])[C:9]([H:26])([H:27])[C:10](=[O:11])[C:12]([H:28])([H:29])[H:30])([H:24])[H:25])([H:20])[C:2]([H:16])([C:1]([H:13])([H:14])[H:15])[C:3]([H:17])([H:18])[H:19])[H:22]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-1.75842694, 2.0145693, -4.95492268, -2.43422196, -0.12085667, -3.10891072, -4.26858991, -1.96312113, -4.4022419, -0.08976427, -1.58943762, -2.20869116, -0.47666297, -3.42603772, -0.01816511, -0.45689792, -1.57761683, 2.87414447, 1.65321936, 0.82200842, 1.57794261, 1.98173313, 0.14703749, -1.19599643, 0.69143443, 3.52124583, 1.89915163, 0.72077369, 4.26456637, 4.6923757, 1.6053075, 2.84820173, 6.19882213, -0.38948275, 6.79462128, 5.36813065, -0.71580833, 3.55739614, -4.08545233, -0.67229592, 1.31634839, -6.55129168, -3.47045171, 2.84863652, -5.70156803, -3.37895461, 0.67771452, -1.47468075, -4.91706321, -3.44558354, -3.1505007, -3.4057636, -2.83909983, -6.04492095, -5.92527967, -0.94507634, -5.03864393, 0.75239804, -2.54073792, -3.81304707, -2.25657015, -4.40825119, -0.15393495, 1.01046394, -4.82986196, 0.02418918, 3.49326444, 0.65896772, 2.43318329, 3.64343712, -0.76806661, -1.38252915, 2.13461979, 1.71575025, -2.26550261, -1.20024162, 3.746344, 1.14627127, 1.91648735, 4.83746947, 0.89706847, -2.41775348, 6.76485332, 5.05523272, -0.01906353, 7.19495456, 7.33513412, 0.39755722, 8.2815873, 4.19554494], 'id': 123357501, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:21][C:5]1([C:4]([N+:8]([C:7]([S:6]1)([H:23])[C:9]([H:26])([H:27])[C:10](=[O:11])[C:12]([H:28])([H:29])[H:30])([H:24])[H:25])([H:20])[C:2]([H:16])([C:1]([H:13])([H:14])[H:15])[C:3]([H:17])([H:18])[H:19])[H:22]', 'molecular_formula': 'C9H18NOS', 'molecule_hash': 'f9aa9bd717d5596ac7809eca0f7ac0309d170475'}, 'molecular_charge': 1.0, 'molecular_multiplicity': 1, 'name': 'C9H18NOS', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.28.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'S', 'C', 'N', 'C', 'C', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-nagl2-67555bcd7f-sp5gb *** at Sun Nov 3 00:28:36 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => 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 => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-5, 7, 9-10, 12 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 6 entry S line 558 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 8 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 11 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 13-30 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 25600 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.758426940000 2.014569300000 -4.954922680000 12.000000000000 C -2.434221960000 -0.120856670000 -3.108910720000 12.000000000000 C -4.268589910000 -1.963121130000 -4.402241900000 12.000000000000 C -0.089764270000 -1.589437620000 -2.208691160000 12.000000000000 C -0.476662970000 -3.426037720000 -0.018165110000 12.000000000000 S -0.456897920000 -1.577616830000 2.874144470000 31.972071174400 C 1.653219360000 0.822008420000 1.577942610000 12.000000000000 N 1.981733130000 0.147037490000 -1.195996430000 14.003074004430 C 0.691434430000 3.521245830000 1.899151630000 12.000000000000 C 0.720773690000 4.264566370000 4.692375700000 12.000000000000 O 1.605307500000 2.848201730000 6.198822130000 15.994914619570 C -0.389482750000 6.794621280000 5.368130650000 12.000000000000 H -0.715808330000 3.557396140000 -4.085452330000 1.007825032230 H -0.672295920000 1.316348390000 -6.551291680000 1.007825032230 H -3.470451710000 2.848636520000 -5.701568030000 1.007825032230 H -3.378954610000 0.677714520000 -1.474680750000 1.007825032230 H -4.917063210000 -3.445583540000 -3.150500700000 1.007825032230 H -3.405763600000 -2.839099830000 -6.044920950000 1.007825032230 H -5.925279670000 -0.945076340000 -5.038643930000 1.007825032230 H 0.752398040000 -2.540737920000 -3.813047070000 1.007825032230 H -2.256570150000 -4.408251190000 -0.153934950000 1.007825032230 H 1.010463940000 -4.829861960000 0.024189180000 1.007825032230 H 3.493264440000 0.658967720000 2.433183290000 1.007825032230 H 3.643437120000 -0.768066610000 -1.382529150000 1.007825032230 H 2.134619790000 1.715750250000 -2.265502610000 1.007825032230 H -1.200241620000 3.746344000000 1.146271270000 1.007825032230 H 1.916487350000 4.837469470000 0.897068470000 1.007825032230 H -2.417753480000 6.764853320000 5.055232720000 1.007825032230 H -0.019063530000 7.194954560000 7.335134120000 1.007825032230 H 0.397557220000 8.281587300000 4.195544940000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04166 B = 0.01550 C = 0.01340 [cm^-1] Rotational constants: A = 1248.95632 B = 464.82464 C = 401.72704 [MHz] Nuclear repulsion = 880.732706049442527 Charge = 1 Multiplicity = 1 Electrons = 102 Nalpha = 51 Nbeta = 51 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 287 Number of basis functions: 767 Number of Cartesian functions: 858 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 5 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1221734 Total Blocks = 8928 Max Points = 256 Max Functions = 625 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 7, 9-10, 12 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 6 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 8 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 11 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 13-30 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -0.930519 1.066064 -2.622032 2.118050 6.00 -1.288135 -0.063955 -1.645165 2.118050 6.00 -2.258841 -1.038839 -2.329566 2.118050 6.00 -0.047501 -0.841094 -1.168789 2.118050 6.00 -0.252239 -1.812981 -0.009613 2.118050 16.00 -0.241780 -0.834839 1.520932 2.219250 6.00 0.874846 0.434988 0.835011 2.118050 7.00 1.048688 0.077809 -0.632894 2.013000 6.00 0.365891 1.863363 1.004988 2.118050 6.00 0.381417 2.256711 2.483098 2.118050 8.00 0.849492 1.507203 3.280275 1.925000 6.00 -0.206105 3.595559 2.840692 2.118050 1.00 -0.378789 1.882493 -2.161928 1.587300 1.00 -0.355764 0.696582 -3.466794 1.587300 1.00 -1.836484 1.507434 -3.017140 1.587300 1.00 -1.788066 0.358631 -0.780367 1.587300 1.00 -2.601998 -1.823324 -1.667173 1.587300 1.00 -1.802252 -1.502387 -3.198834 1.587300 1.00 -3.135523 -0.500113 -2.666336 1.587300 1.00 0.398152 -1.344501 -2.017778 1.587300 1.00 -1.194125 -2.332746 -0.081459 1.587300 1.00 0.534714 -2.555853 0.012800 1.587300 1.00 1.848556 0.348711 1.287585 1.587300 1.00 1.928024 -0.406443 -0.731603 1.587300 1.00 1.129592 0.907936 -1.198852 1.587300 1.00 -0.635141 1.982480 0.606581 1.587300 1.00 1.014161 2.559879 0.474708 1.587300 1.00 -1.279420 3.579806 2.675114 1.587300 1.00 -0.010088 3.807406 3.881586 1.587300 1.00 0.210378 4.382427 2.220187 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -1.758427 2.014569 -4.954923 4.002534 6.00 -2.434222 -0.120857 -3.108911 4.002534 6.00 -4.268590 -1.963121 -4.402242 4.002534 6.00 -0.089764 -1.589438 -2.208691 4.002534 6.00 -0.476663 -3.426038 -0.018165 4.002534 16.00 -0.456898 -1.577617 2.874144 4.193775 6.00 1.653219 0.822008 1.577943 4.002534 7.00 1.981733 0.147037 -1.195996 3.804019 6.00 0.691434 3.521246 1.899152 4.002534 6.00 0.720774 4.264566 4.692376 4.002534 8.00 1.605308 2.848202 6.198822 3.637723 6.00 -0.389483 6.794621 5.368131 4.002534 1.00 -0.715808 3.557396 -4.085452 2.999562 1.00 -0.672296 1.316348 -6.551292 2.999562 1.00 -3.470452 2.848637 -5.701568 2.999562 1.00 -3.378955 0.677715 -1.474681 2.999562 1.00 -4.917063 -3.445584 -3.150501 2.999562 1.00 -3.405764 -2.839100 -6.044921 2.999562 1.00 -5.925280 -0.945076 -5.038644 2.999562 1.00 0.752398 -2.540738 -3.813047 2.999562 1.00 -2.256570 -4.408251 -0.153935 2.999562 1.00 1.010464 -4.829862 0.024189 2.999562 1.00 3.493264 0.658968 2.433183 2.999562 1.00 3.643437 -0.768067 -1.382529 2.999562 1.00 2.134620 1.715750 -2.265503 2.999562 1.00 -1.200242 3.746344 1.146271 2.999562 1.00 1.916487 4.837469 0.897068 2.999562 1.00 -2.417753 6.764853 5.055233 2.999562 1.00 -0.019064 7.194955 7.335134 2.999562 1.00 0.397557 8.281587 4.195545 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 14.600 GiB; user supplied 14.600 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 14950 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 14.2029 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 421 Number of basis functions: 1281 Number of Cartesian functions: 1502 Spherical Harmonics?: true Max angular momentum: 4 Cached 25.0% of DFT collocation blocks in 3.513 [GiB]. Minimum eigenvalue in the overlap matrix is 1.2900394613E-06. Reciprocal condition number of the overlap matrix is 6.4080534762E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 767 767 ------------------------- Total 767 767 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -881.81946217229688 -8.81819e+02 0.00000e+00 @DF-RKS iter 1: -881.32080533511225 4.98657e-01 1.43600e-03 DIIS/ADIIS @DF-RKS iter 2: -879.05686159403842 2.26394e+00 6.52731e-03 DIIS/ADIIS @DF-RKS iter 3: -881.53568103263808 -2.47882e+00 1.00294e-03 DIIS/ADIIS @DF-RKS iter 4: -881.59438159186573 -5.87006e-02 6.37732e-03 DIIS/ADIIS @DF-RKS iter 5: -883.90333856248026 -2.30896e+00 6.53836e-03 DIIS/ADIIS @DF-RKS iter 6: -889.31138263461207 -5.40804e+00 7.28214e-03 DIIS/ADIIS @DF-RKS iter 7: -890.55796948387808 -1.24659e+00 7.87959e-03 DIIS/ADIIS @DF-RKS iter 8: -891.95457416308545 -1.39660e+00 8.45404e-03 DIIS/ADIIS @DF-RKS iter 9: -893.66830134238614 -1.71373e+00 9.12882e-03 DIIS/ADIIS @DF-RKS iter 10: -896.31948187985552 -2.65118e+00 9.96767e-03 DIIS/ADIIS @DF-RKS iter 11: -900.66730641516062 -4.34782e+00 1.08216e-02 DIIS/ADIIS @DF-RKS iter 12: -920.84095616503407 -2.01736e+01 1.26291e-02 DIIS/ADIIS @DF-RKS iter 13: -924.36774988006812 -3.52679e+00 9.74346e-03 DIIS/ADIIS @DF-RKS iter 14: -944.59171195584486 -2.02240e+01 1.41265e-02 DIIS/ADIIS @DF-RKS iter 15: -968.91843852910461 -2.43267e+01 7.65598e-03 DIIS/ADIIS @DF-RKS iter 16: -973.41057075465949 -4.49213e+00 8.53865e-03 DIIS/ADIIS @DF-RKS iter 17: -977.46237092808224 -4.05180e+00 6.49440e-03 DIIS/ADIIS @DF-RKS iter 18: -981.97716295382338 -4.51479e+00 7.26803e-03 DIIS/ADIIS @DF-RKS iter 19: -985.60578680148910 -3.62862e+00 6.26358e-03 DIIS/ADIIS @DF-RKS iter 20: -989.14517884392853 -3.53939e+00 5.94208e-03 DIIS/ADIIS @DF-RKS iter 21: -993.54574394405688 -4.40057e+00 5.85562e-03 DIIS/ADIIS @DF-RKS iter 22: -998.62119711120954 -5.07545e+00 7.40320e-03 DIIS/ADIIS @DF-RKS iter 23: -998.83398646871660 -2.12789e-01 7.35007e-03 DIIS/ADIIS @DF-RKS iter 24: -1001.25298326404800 -2.41900e+00 8.13677e-03 DIIS/ADIIS @DF-RKS iter 25: -1001.75531011840553 -5.02327e-01 7.67383e-03 DIIS/ADIIS @DF-RKS iter 26: -1002.51143259413629 -7.56122e-01 7.73300e-03 DIIS/ADIIS @DF-RKS iter 27: -1003.47260136609634 -9.61169e-01 7.58149e-03 DIIS/ADIIS @DF-RKS iter 28: -1002.93261500428821 5.39986e-01 8.66184e-03 DIIS/ADIIS @DF-RKS iter 29: -1005.97830142482326 -3.04569e+00 6.98118e-03 DIIS/ADIIS @DF-RKS iter 30: -1005.19814354832988 7.80158e-01 7.76882e-03 DIIS/ADIIS @DF-RKS iter 31: -1007.62437304246907 -2.42623e+00 6.91114e-03 DIIS/ADIIS @DF-RKS iter 32: -1011.44460535124131 -3.82023e+00 4.40236e-03 DIIS/ADIIS @DF-RKS iter 33: -1012.70493682148970 -1.26033e+00 3.19839e-03 DIIS/ADIIS @DF-RKS iter 34: -1013.97118252460768 -1.26625e+00 1.68553e-03 DIIS/ADIIS @DF-RKS iter 35: -1014.37016108064984 -3.98979e-01 1.05461e-03 DIIS/ADIIS @DF-RKS iter 36: 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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 790, in properties wfn = procedures["properties"][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 3211, in run_scf_property scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **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 : {138771443} ------------------------------------- ------------------------------------- count : 1 unknown_error 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, 03 November 2024 12:13AM Process ID: 3373 Host: openff-qca-qm-jw-nagl2-67555bcd7f-sp5gb PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 25.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'properties', 'extras': {}, 'id': '138771407', 'keywords': {'ddx': True, 'ddx_model': 'pcm', 'ddx_radii_scaling': 1.1, 'ddx_radii_set': 'uff', 'ddx_solvent': 'water', 'ddx_solvent_epsilon': 78.4, 'dft_bs_radius_alpha': 5.0, 'dft_radial_points': 99, 'dft_spherical_points': 590, 'function_kwargs': {'properties': ['dipole', 'quadrupole', 'lowdin_charges', 'mulliken_charges', 'mbis_charges', 'mayer_indices', 'wiberg_lowdin_indices', 'dipole_polarizabilities']}, 'maxiter': 200}, 'model': {'basis': 'def2-tzvppd', 'method': 'wb97x-d'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 9, 1.0], [0, 10, 1.0], [0, 11, 1.0], [1, 2, 1.0], [1, 8, 1.0], [1, 12, 1.0], [2, 3, 1.0], [2, 13, 1.0], [2, 14, 1.0], [3, 4, 1.0], [3, 5, 1.0], [3, 6, 1.0], [4, 15, 1.0], [4, 16, 1.0], [4, 17, 1.0], [5, 18, 1.0], [5, 19, 1.0], [5, 20, 1.0], [6, 7, 1.0], [6, 21, 1.0], [6, 22, 1.0], [7, 23, 1.0], [7, 24, 1.0], [8, 25, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([C:3]([H:14])([H:15])[C:4]([C:5]([H:16])([H:17])[H:18])([C:6]([H:19])([H:20])[H:21])[C:7]([H:22])([H:23])[N:8]([H:24])[H:25])[O:9][H:26]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-1.23752253, -5.39293123, -3.04203045, -0.41466808, -2.65127374, -3.38382858, 0.7175684, -1.3555637, -1.05648836, -0.94990406, -0.78131024, 1.28193475, -3.56230126, 0.23230586, 0.52907164, -1.25673475, -3.11087532, 2.99186524, 0.47723131, 1.28960899, 2.76970394, -0.72366084, 1.94089421, 5.16039557, 1.53208513, -2.52202152, -5.2107399, -1.71104575, -6.21190744, -4.8667563, 0.27324039, -6.51164329, -2.22345947, -2.89911211, -5.55850312, -1.85952102, -2.02239024, -1.55881078, -4.04930335, 2.35548636, -2.45060587, -0.47246538, 1.45650948, 0.42424068, -1.76400741, -4.55733446, 0.91050049, 2.18264878, -4.71430283, -1.21725291, -0.35554705, -3.3970441, 1.79444913, -0.79495277, -2.39521462, -2.6541436, 4.63350895, 0.56867139, -3.79346288, 3.64542326, -2.18390991, -4.65953968, 2.03121185, 0.52108698, 2.98904275, 1.62321822, 2.43746199, 0.69214269, 3.01131414, -0.29123198, 0.68570704, 6.50750789, -0.10722508, 3.62296472, 5.76787642, 0.93711925, -3.18651426, -6.76245483], 'id': 90002018, 'identifiers': {'molecular_formula': 'C7H17NO', 'molecule_hash': '7705f1c2a2f31605f78ae0055792ecaaea85979c'}, 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C7H17NO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': 'v0.24.0'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- *** tstart() called on openff-qca-qm-jw-nagl2-67555bcd7f-sp5gb *** at Sun Nov 3 00:13:13 2024 PCM or DDX continuum solvation does not make use of molecular symmetry: further calculations in C1 point group. => 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 => Loading Basis Set <= Name: DEF2-TZVPPD Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 144 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 8 entry N line 181 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 9 entry O line 218 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs atoms 10-26 entry H line 14 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvppd.gbs => WB97X-D: Empirical Dispersion <= Chai and Head-Gordon Dispersion Correction Chai, J.-D.; Head-Gordon, M. (2010), J. Chem. Phys., 132: 6615-6620 s6 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 25600 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.237522530000 -5.392931230000 -3.042030450000 12.000000000000 C -0.414668080000 -2.651273740000 -3.383828580000 12.000000000000 C 0.717568400000 -1.355563700000 -1.056488360000 12.000000000000 C -0.949904060000 -0.781310240000 1.281934750000 12.000000000000 C -3.562301260000 0.232305860000 0.529071640000 12.000000000000 C -1.256734750000 -3.110875320000 2.991865240000 12.000000000000 C 0.477231310000 1.289608990000 2.769703940000 12.000000000000 N -0.723660840000 1.940894210000 5.160395570000 14.003074004430 O 1.532085130000 -2.522021520000 -5.210739900000 15.994914619570 H -1.711045750000 -6.211907440000 -4.866756300000 1.007825032230 H 0.273240390000 -6.511643290000 -2.223459470000 1.007825032230 H -2.899112110000 -5.558503120000 -1.859521020000 1.007825032230 H -2.022390240000 -1.558810780000 -4.049303350000 1.007825032230 H 2.355486360000 -2.450605870000 -0.472465380000 1.007825032230 H 1.456509480000 0.424240680000 -1.764007410000 1.007825032230 H -4.557334460000 0.910500490000 2.182648780000 1.007825032230 H -4.714302830000 -1.217252910000 -0.355547050000 1.007825032230 H -3.397044100000 1.794449130000 -0.794952770000 1.007825032230 H -2.395214620000 -2.654143600000 4.633508950000 1.007825032230 H 0.568671390000 -3.793462880000 3.645423260000 1.007825032230 H -2.183909910000 -4.659539680000 2.031211850000 1.007825032230 H 0.521086980000 2.989042750000 1.623218220000 1.007825032230 H 2.437461990000 0.692142690000 3.011314140000 1.007825032230 H -0.291231980000 0.685707040000 6.507507890000 1.007825032230 H -0.107225080000 3.622964720000 5.767876420000 1.007825032230 H 0.937119250000 -3.186514260000 -6.762454830000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.07053 B = 0.02725 C = 0.02312 [cm^-1] Rotational constants: A = 2114.28781 B = 817.02480 C = 693.04704 [MHz] Nuclear repulsion = 508.359521337095487 Charge = 0 Multiplicity = 1 Electrons = 74 Nalpha = 37 Nbeta = 37 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVPPD Blend: DEF2-TZVPPD Number of shells: 237 Number of basis functions: 625 Number of Cartesian functions: 696 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X-D <= wB97X-D Hyb-GGA Exchange-Correlation Functional J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (10.1039/B810189B) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-D range-separated functional => Exact (HF) Exchange <= 0.7780 HF,LR [omega = 0.2000] 0.2220 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_D: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 5 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1046938 Total Blocks = 7408 Max Points = 256 Max Functions = 545 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-TZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-7 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 8 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 9 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs atoms 10-26 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs +----------------------------------------------------------------+ | | | 888 888 Y8b d8Y | | 888 888 Y8b d8Y | | 888 888 Y8888Y | | .d88888 .d88888 Y88Y | | d88 888 d88 888 d88b | | 888 888 888 888 d8888b | | Y88b 888 Y88b 888 d8Y Y8b | | Y88888 Y88888 d8Y Y8b | | | | https://ddsolvation.github.io/ddX/ | | Version: 0.6.0 | | | +----------------------------------------------------------------+ enable_fmm = True eta = 0.1 fmm_local_lmax = 6 fmm_multipole_lmax = 9 incore = False jacobi_n_diis = 20 lmax = 9 logfile = maxiter = 100 n_lebedev = 302 n_proc = 4 shift = 0.0 solvent_kappa = 0.0 solvent_epsilon = 78.4 solvent_epsilon_optical = 1.776 tol = 1e-08 DDX numerical integration setup: dft_block_scheme = ATOMIC dft_nuclear_scheme = BECKE dft_pruning_scheme = ROBUST dft_radial_points = 35 dft_radial_scheme = BECKE dft_spherical_points = 110 Cavity sphere setup (in Angstrom): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -0.654869 -2.853816 -1.609773 2.118050 6.00 -0.219433 -1.402994 -1.790645 2.118050 6.00 0.379721 -0.717333 -0.559070 2.118050 6.00 -0.502668 -0.413452 0.678371 2.118050 6.00 -1.885089 0.122931 0.279973 2.118050 6.00 -0.665035 -1.646204 1.583227 2.118050 6.00 0.252540 0.682432 1.465664 2.118050 7.00 -0.382945 1.027077 2.730764 2.013000 8.00 0.810745 -1.334596 -2.757405 1.925000 1.00 -0.905446 -3.287200 -2.575377 1.587300 1.00 0.144593 -3.445813 -1.176604 1.587300 1.00 -1.534144 -2.941433 -0.984016 1.587300 1.00 -1.070203 -0.824887 -2.142799 1.587300 1.00 1.246470 -1.296805 -0.250018 1.587300 1.00 0.770752 0.224498 -0.933473 1.587300 1.00 -2.411638 0.481816 1.155008 1.587300 1.00 -2.494702 -0.644142 -0.188147 1.587300 1.00 -1.797638 0.949582 -0.420671 1.587300 1.00 -1.267493 -1.404512 2.451947 1.587300 1.00 0.300928 -2.007414 1.929075 1.587300 1.00 -1.155675 -2.465722 1.074871 1.587300 1.00 0.275747 1.581733 0.858970 1.587300 1.00 1.289849 0.366266 1.593519 1.587300 1.00 -0.154113 0.362861 3.443625 1.587300 1.00 -0.056741 1.917190 3.052229 1.587300 1.00 0.495902 -1.686231 -3.578537 1.587300 Cavity sphere setup (in Bohr): Charge X Y Z Radius ------ ---------- ---------- ---------- ---------- 6.00 -1.237523 -5.392931 -3.042030 4.002534 6.00 -0.414668 -2.651274 -3.383829 4.002534 6.00 0.717568 -1.355564 -1.056488 4.002534 6.00 -0.949904 -0.781310 1.281935 4.002534 6.00 -3.562301 0.232306 0.529072 4.002534 6.00 -1.256735 -3.110875 2.991865 4.002534 6.00 0.477231 1.289609 2.769704 4.002534 7.00 -0.723661 1.940894 5.160396 3.804019 8.00 1.532085 -2.522022 -5.210740 3.637723 1.00 -1.711046 -6.211907 -4.866756 2.999562 1.00 0.273240 -6.511643 -2.223459 2.999562 1.00 -2.899112 -5.558503 -1.859521 2.999562 1.00 -2.022390 -1.558811 -4.049303 2.999562 1.00 2.355486 -2.450606 -0.472465 2.999562 1.00 1.456509 0.424241 -1.764007 2.999562 1.00 -4.557334 0.910500 2.182649 2.999562 1.00 -4.714303 -1.217253 -0.355547 2.999562 1.00 -3.397044 1.794449 -0.794953 2.999562 1.00 -2.395215 -2.654144 4.633509 2.999562 1.00 0.568671 -3.793463 3.645423 2.999562 1.00 -2.183910 -4.659540 2.031212 2.999562 1.00 0.521087 2.989043 1.623218 2.999562 1.00 2.437462 0.692143 3.011314 2.999562 1.00 -0.291232 0.685707 6.507508 2.999562 1.00 -0.107225 3.622965 5.767876 2.999562 1.00 0.937119 -3.186514 -6.762455 2.999562 ==> Integral Setup <== DFHelper Memory: AOs need 7.908 GiB; user supplied 7.908 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 4 Memory [MiB]: 8097 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 9.1832 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-TZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 327 Number of basis functions: 985 Number of Cartesian functions: 1149 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 5.661 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2282124954E-07. Reciprocal condition number of the overlap matrix is 4.6046204686E-08. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A --- Too many errors; truncated here --- ```
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 commented 3 weeks ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-11-04 12:04 UTC

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

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
wb97x-d/def2-TZVPPD 1009 0 0 0 0 0 0
wb97x-d/def2-TZVPPD/ddx-water 974 0 35 0 0 0 0

ResultRecord 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 |