OpenFF Phosphate Torsion Drives v1.0

openforcefield / qca-dataset-submission

Data generation and submission scripts for the QCArchive ecosystem.

Other

32 stars 6 forks source link

OpenFF Phosphate Torsion Drives v1.0 #364

Closed ntBre closed 4 months ago

ntBre commented 4 months ago

This is a torsion drive dataset generated from the list of SMILES I got from Patrick via Lily. It's currently quite large, as I finally figured out that qcsubmit has a get_symmetry_group function for providing the symmetry_group argument to TorsionIndexer.add_torsion. Thus, for a first pass, I added a torsion drive for each torsion matching the lipid parameters Patrick sent (t2, t3, t4, t45, t46, t50, t95, t123a, t159, and t160). Combining this with workflow_components.StandardConformerGenerator(max_conformers=10) leads to 5121 conformers. 3 of the provided SMILES also fail to match any of these parameters, so they are currently not included in the dataset. There are also some high negative charges (-5, -4) and a max molecular weight of 785.55, so we may need to do some additional filtering before submission.

New Submission Checklist

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

Todos

[x] Update dataset README after finishing changes
[ ] Update main README

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-15 12:04 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	199	80	0	39	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18219	163	0	174	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 104 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175791, 137175793, 137175794, 137175795, 137175797, 137175802, 137175805, 137175807, 137175812, 137175814, 137175821, 137175823, 137175825, 137175826, 137175829, 137175830, 137175832, 137175835, 137175836, 137175839, 137175840, 137175919, 137175920, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175994, 137176003, 137176004, 137176008, 137176009, 137176011, 137176012, 137176023, 137176025, 137176031, 137176032, 137176033, 137176038, 137176040, 137176041, 137176042, 137176043, 137176044, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176070, 137176071, 137176073, 137176075, 137176076, 137176077, 137176081, 137176082, 137176083, 137176084, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176098, 137176104, 137176105, 137176106, 137176110, 137176111, 137176112, 137176115, 137176118, 137176119, 137176127, 137176128, 137176130, 137176131, 137176132, 137176135, 137176137, 137176140, 137176143, 137176145, 137176147, 137176150, 137176153, 137176154, 137176155} ------------------------------------- ------------------------------------- count : 17 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137190303, 137230744, 137589884, 137724592, 137868191, 138112638, 138136161, 138136308, 138252264, 138261902, 138274693, 138329292, 138332179, 138333905, 138334340, 138334756} ------------------------------------- ------------------------------------- count : 9 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175923, 137175928, 137175929, 137175991, 137175992, 137175995, 137176013, 137176039, 137176045} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 2 RuntimeError Subprocess failed with error code -15 stdout: stderr: ids : {138331050, 138330789} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 13 August 2024 06:33AM Process ID: 2980 Host: openff-qca-qm-lw-largemem-5965789fb8-mq6lk PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 52, 1.0], [0, 53, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 54, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 55, 1.0], [9, 10, 1.0], [10, 51, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 56, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 57, 1.0], [18, 19, 1.0], [18, 50, 1.0], [18, 51, 1.0], [19, 20, 1.0], [19, 58, 1.0], [19, 59, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 48, 1.0], [21, 49, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 46, 1.0], [23, 47, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 60, 1.0], [25, 61, 1.0], [26, 45, 1.0], [26, 27, 1.0], [26, 28, 1.0], [28, 29, 1.0], [28, 30, 1.0], [28, 31, 1.0], [29, 62, 1.0], [31, 32, 1.0], [31, 33, 1.0], [31, 34, 1.0], [32, 63, 1.0], [34, 35, 1.0], [34, 36, 1.0], [34, 45, 1.0], [36, 44, 1.0], [36, 37, 2.0], [37, 38, 1.0], [37, 64, 1.0], [38, 39, 2.0], [38, 65, 1.0], [39, 40, 1.0], [39, 66, 1.0], [40, 41, 1.0], [40, 44, 2.0], [41, 42, 1.0], [41, 43, 2.0], [42, 67, 1.0], [42, 68, 1.0], [44, 69, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.135747883343109, -16.922375729724827, -5.728859069260322, 3.751875319949209, -17.944039169727958, -6.264586989607377, 3.4844433313095484, -20.46922089745368, -6.569617646695701, 1.1394279285686184, -21.35516438895582, -7.08352437895941, -1.0404710976730718, -20.05680221323318, -7.346266632830055, -0.643046789399412, -17.573459214151516, -7.021764364251388, 1.6379487279905351, -16.392482664129336, -6.489001046193954, 1.3189557385113102, -13.824007757757386, -6.284320031986719, -1.1102970780011037, -13.453943386040061, -6.6856850957565745, -2.3815477598493646, -15.66545707505601, -7.140847666959242, -5.090662818003795, -15.909734789124688, -7.647609138647805, -5.6541337569908565, -17.7537434355949, -6.789886310770377, -5.770334623088056, -15.768526711158207, -10.454278711251142, -7.657116437791119, -17.616619458273306, -10.997187935623707, -4.156594022918935, -16.089052662122704, -11.65602807094194, -6.804697713042863, -13.104109706067057, -10.725866930757961, -8.509177806704773, -12.863941664303788, -12.768344709800898, -5.212239033021632, -11.717528417690517, -11.103083798515115, -8.043947998816178, -12.669026853113788, -8.171703600875343, -8.303968381635281, -9.897981396413712, -7.47898463742711, -9.467505927286071, -9.720568748771992, -5.076128834789787, -9.96900331961806, -6.923063084744258, -3.8545360004730087, -7.119394911145663, -6.356710942149141, -2.798210245555863, -5.414727216963957, -7.909038535271508, -0.7407335620302227, --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-16 08:06 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	204	74	0	40	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18308	136	0	174	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 98 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175788, 137175789, 137175797, 137175800, 137175802, 137175805, 137175807, 137175821, 137175826, 137175829, 137175830, 137175832, 137175835, 137175836, 137175839, 137175840, 137175919, 137175920, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175994, 137175997, 137176003, 137176004, 137176008, 137176009, 137176011, 137176012, 137176023, 137176025, 137176031, 137176032, 137176033, 137176038, 137176040, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176070, 137176071, 137176073, 137176075, 137176076, 137176077, 137176081, 137176082, 137176083, 137176084, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176098, 137176100, 137176101, 137176104, 137176105, 137176106, 137176107, 137176110, 137176118, 137176119, 137176125, 137176127, 137176128, 137176130, 137176131, 137176132, 137176135, 137176137, 137176140, 137176143, 137176145, 137176147, 137176150, 137176153, 137176154, 137176155, 138326964} ------------------------------------- ------------------------------------- count : 23 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175495, 137175510, 137175673, 137176202, 137190303, 137230744, 137589884, 137706489, 137724592, 137868191, 137937470, 138112638, 138121478, 138136161, 138252264, 138282251, 138306029, 138306030, 138329292, 138332179, 138334340, 138334756, 138375809} ------------------------------------- ------------------------------------- count : 12 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175791, 137175923, 137175928, 137175929, 137175937, 137175991, 137175992, 137175993, 137175995, 137176013, 137176039, 137176044} ------------------------------------- ------------------------------------- count : 3 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700, 137174839} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 13 August 2024 06:33AM Process ID: 2980 Host: openff-qca-qm-lw-largemem-5965789fb8-mq6lk PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 52, 1.0], [0, 53, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 54, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 55, 1.0], [9, 10, 1.0], [10, 51, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 56, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 57, 1.0], [18, 19, 1.0], [18, 50, 1.0], [18, 51, 1.0], [19, 20, 1.0], [19, 58, 1.0], [19, 59, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 48, 1.0], [21, 49, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 46, 1.0], [23, 47, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 60, 1.0], [25, 61, 1.0], [26, 45, 1.0], [26, 27, 1.0], [26, 28, 1.0], [28, 29, 1.0], [28, 30, 1.0], [28, 31, 1.0], [29, 62, 1.0], [31, 32, 1.0], [31, 33, 1.0], [31, 34, 1.0], [32, 63, 1.0], [34, 35, 1.0], [34, 36, 1.0], [34, 45, 1.0], [36, 44, 1.0], [36, 37, 2.0], [37, 38, 1.0], [37, 64, 1.0], [38, 39, 2.0], [38, 65, 1.0], [39, 40, 1.0], [39, 66, 1.0], [40, 41, 1.0], [40, 44, 2.0], [41, 42, 1.0], [41, 43, 2.0], [42, 67, 1.0], [42, 68, 1.0], [44, 69, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.135747883343109, -16.922375729724827, -5.728859069260322, 3.751875319949209, -17.944039169727958, -6.264586989607377, 3.4844433313095484, -20.46922089745368, -6.569617646695701, 1.1394279285686184, -21.35516438895582, -7.08352437895941, -1.0404710976730718, -20.05680221323318, -7.346266632830055, -0.643046789399412, -17.573459214151516, -7.021764364251388, 1.6379487279905351, -16.392482664129336, -6.489001046193954, 1.3189557385113102, -13.824007757757386, -6.284320031986719, -1.1102970780011037, -13.453943386040061, -6.6856850957565745, -2.3815477598493646, -15.66545707505601, -7.140847666959242, -5.090662818003795, -15.909734789124688, -7.647609138647805, -5.6541337569908565, -17.7537434355949, -6.789886310770377, -5.770334623088056, -15.768526711158207, -10.454278711251142, -7.657116437791119, -17.616619458273306, -10.997187935623707, -4.156594022918935, -16.089052662122704, -11.65602807094194, -6.804697713042863, -13.104109706067057, -10.725866930757961, -8.509177806704773, -12.863941664303788, -12.768344709800898, -5.212239033021632, -11.717528417690517, -11.103083798515115, -8.043947998816178, -12.669026853113788, -8.171703600875343, -8.303968381635281, -9.897981396413712, -7.47898463742711, -9.467505927286071, -9.720568748771992, -5.076128834789787, -9.96900331961806, -6.923063084744258, -3.8545360004730087, -7.119394911145663, -6.356710942149141, -2.798210245555863, -5.414727216963957, -7.909038535271508, -0.7407335620302227, -2.877814525902288, -6.139503407310346, -0.775144512564395, -1.5568979571351833, -5.8235803180 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-16 10:25 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	204	101	0	13	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18317	168	0	141	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 101 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175788, 137175789, 137175797, 137175800, 137175802, 137175805, 137175807, 137175821, 137175826, 137175829, 137175830, 137175831, 137175832, 137175835, 137175836, 137175839, 137175840, 137175919, 137175920, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175997, 137176003, 137176004, 137176008, 137176009, 137176011, 137176012, 137176021, 137176023, 137176025, 137176031, 137176032, 137176033, 137176038, 137176040, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176068, 137176070, 137176071, 137176073, 137176075, 137176076, 137176077, 137176079, 137176081, 137176082, 137176083, 137176084, 137176085, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176098, 137176100, 137176101, 137176106, 137176107, 137176110, 137176118, 137176119, 137176125, 137176127, 137176128, 137176130, 137176131, 137176132, 137176135, 137176137, 137176140, 137176143, 137176145, 137176147, 137176150, 137176153, 137176154, 137176155, 138326964, 138326965} ------------------------------------- ------------------------------------- count : 9 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175791, 137175923, 137175928, 137175929, 137175937, 137175949, 137176013, 137176039, 137176044} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137230744, 137190303} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 14 August 2024 09:15PM Process ID: 2703 Host: openff-qca-qm-lw-largemem-5965789fb8-bht6p PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.14966824063738, 5.260136105452847, -9.143342731078057, -0.1362701288789412, 6.278114477533289, -8.36762859948215, -0.4691965775991885, 8.796097355494659, -8.522503810368246, -2.7243497603107567, 9.726830026024118, -7.756741687459241, -4.735736233645473, 8.487912794900577, -6.840541294614044, -4.306205586989913, 5.98772758606889, -6.721134124160451, -2.081229732673534, 4.7494349267690765, -7.442063136652498, -2.289126929507031, 2.1740007507754897, -7.076147093832224, -4.592529214560349, 1.8698472777489208, -6.153124442644731, -5.895246843293301, 4.106746832349188, -5.900558187350977, -8.477406231596493, 4.377337891213647, -4.951007859763865, -9.301433032660379, 5.9896803847779845, -5.988591649282024, -8.685302045371312, 4.7041009954975515, -2.089640275636557, -8.374338997920773, 7.252192605305557, -1.373534602392483, -7.620423054390102, 7.923942525282114, 1.6278699247465436, -7.460070733899986, 10.809164499845828, 1.6426230890122353, -5.092907542265512, 6.58909504147505, 2.089859453259929, -9.82575460794925, 6.858846086808291, 3.1799154904461555, -7.284408668721583, 3.54377777531573, -1.0938176518257223, -11.339823744013813, 3.6940826639732083, -1.625064302957224, -13.122008939816999, 5.592631476758774, -2.3588648358745026, -11.707745364207867, 3.1906646707366684, 0.34478417401014644, -11.522288272027774, 1.4858891683272377, -3.482244435946607, -10.714209997826694, -1.0591175204170928, -2.401671429624648, -10.992995893109214, -2.8950403238175335, -4.338458570858605, -10.293167505970322, -5.8787895071840355, -3.7773063131712825, -7.301851588620833, -5.471842320340122, -2.9713879231280225, -5.0940751855509845, -7.489551148083574, -2.13698318153803, -2.793342077135882, -5.443034351158863, -1.633776931399751, -1.4593465764847382, -4.440080527213525, -3.714735978368105, 0.5940031751874233, -2.7282572727069283, -2.660039884597548, -0.23297889473201142, -1.2444830558498465, -1.4809242709300343, 2.322216535876014, -1.6217112310290247, -4.676313484936795, 3.4354177427595274, 0.6464417136197601, -3.7088608533892637, 1.3745705523022005, -1.1709896777404762, -6.459479646675711, 4.318473807099056, -3.6943447440804063, -4.91580748440535, 6.663562094035335, -2.852109428283624, -5.935271542741848, 3.5896753635575993, -5.232649709807449, -6.100536482976528, 4.593181888149353, -4.553973765865883, -2.179258780502688, 5.9945031328535965, -3.4184467302623682, -1.1083272726101219, 5.434942964103915, -7.238440434325724, -1.9350672479052493, 7.934536393356366, -7.882269864742936, -1.8086312958094102, 8.581846894748866, -10.413723475859356, -1.582914945986813, 6.7106039595809746, -12.280834179808343, -1.4892060004539427, 4.1404527663566375, -11.554641210389734, -1.6281936925140796, 2.1229270018651025, -13.476975445721628, -1.534680335749601, -0.3522632079063163, -12.69970397387745, -1.6890925308247264, 2.664317663908841, -15.754659193755469, -1.2976443470515266, 3.588678676245878, -9.0122051731074, -1.8479181064696255, 2.1876555637000097, -4.276454859476291, -1.0558670980442137, -4.319050452792176, -9.071110111505185, -4.390437757093641, -5.704991845615765, -8.702590254720254, 0.35591503211308795, -10.448509986681925, -7.24846271882534, -6.266846257036863, -11.755042054139551, -6.776979225001426, -1.5007994658078943, -13.453617915375927, 1.425974958585338, -4.229015751171124, -9.839198010578723, 2.1318884290403997, -5.555296102676382, 3.492813066151101, 6.389313344388568, -9.890418797477896, 2.4015047334274704, 3.3720097843546797, -9.130572277999935, -2.930433606820302, 11.765239150879545, -7.905889826624509, -5.433018855748307, 0.07837905151777147, -5.635083057547131, -12.74044954949445, 7.048795961937973, -1.304405187162736, -11.904159185491386, -1.5541601702916403, -0.7834503009130062, -8.736383595191372, -0.9950899063913009, -1.8015025426474027, -0.6047132444250285, -5.990487043931455, -4.794760491225323, -2.7539191777672176, -3.403539125407318, -4.955167567487946, 4.534372075241471, 1.3113537419969885, -5.011936023429098, 6.320816483354924, -2.191734542100124, -7.612995610646315, 9.30511177585381, -6.364789093162789, -1.890046908022586, 10.561746669551926, -10.940395511661983, -1.4815197464551777, 7.226071306724191, -14.25755562337596, -1.3140233184312913, -0.9673190573371977, -10.888179568733365, -1.8383597688297508, -1.749651493338555, -14.002289646438873, -1.5995382990513871, 1.6752720086548483, -8.295503509442524, -1.958049383036708], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpmzmfnpwf_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-bht6p *** at Wed Aug 14 21:15:12 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.149668240637 5.260136105453 -9.143342731078 14.003074004430 C -0.136270128879 6.278114477533 -8.367628599482 12.000000000000 N -0.469196577599 8.796097355495 -8.522503810368 14.003074004430 C -2.724349760311 9.726830026024 -7.756741687459 12.000000000000 N -4.735736233645 8.487912794901 -6.840541294614 14.003074004430 C -4.306205586990 5.987727586069 -6.721134124160 12.000000000000 C -2.081229732674 4.749434926769 -7.442063136652 12.000000000000 N -2.289126929507 2.174000750775 -7.076147093832 14.003074004430 C -4.592529214560 1.869847277749 -6.153124442645 12.000000000000 N -5.895246843293 4.106746832349 -5.900558187351 14.003074004430 C -8.477406231596 4.377337891214 -4.951007859764 12.000000000000 H -9.301433032660 5.989680384778 -5.988591649282 1.007825032230 C -8.685302045371 4.704100995498 -2.089640275637 12.000000000000 O -8.374338997921 7.252192605306 -1.373534602392 15.994914619570 P -7.620423054390 7.923942525282 1.627869924747 30.973761998420 O -7.460070733900 10.809164499846 1.642623089012 15.994914619570 O -5.092907542266 6.589095041475 2.089859453260 15.994914619570 O -9.825754607949 6.858846086808 3.179915490446 15.994914619570 H -7.284408668722 3.543777775316 -1.093817651826 1.007825032230 C -11.339823744014 3.694082663973 -1.625064302957 12.000000000000 O -13.122008939817 5.592631476759 -2.358864835875 15.994914619570 H -11.707745364208 3.190664670737 0.344784174010 1.007825032230 C -11.522288272028 1.485889168327 -3.482244435947 12.000000000000 C -10.714209997827 -1.059117520417 -2.401671429625 12.000000000000 O -10.992995893109 -2.895040323818 -4.338458570859 15.994914619570 P -10.293167505970 -5.878789507184 -3.777306313171 30.973761998420 O -7.301851588621 -5.471842320340 -2.971387923128 15.994914619570 P -5.094075185551 -7.489551148084 -2.136983181538 30.973761998420 O -2.793342077136 -5.443034351159 -1.633776931400 15.994914619570 C -1.459346576485 -4.440080527214 -3.714735978368 12.000000000000 C 0.594003175187 -2.728257272707 -2.660039884598 12.000000000000 H -0.232978894732 -1.244483055850 -1.480924270930 1.007825032230 C 2.322216535876 -1.621711231029 -4.676313484937 12.000000000000 O 3.435417742760 0.646441713620 -3.708860853389 15.994914619570 H 1.374570552302 -1.170989677740 -6.459479646676 1.007825032230 C 4.318473807099 -3.694344744080 -4.915807484405 12.000000000000 O 6.663562094035 -2.852109428284 -5.935271542742 15.994914619570 H 3.589675363558 -5.232649709807 -6.100536482977 1.007825032230 C 4.593181888149 -4.553973765866 -2.179258780503 12.000000000000 H 5.994503132854 -3.418446730262 -1.108327272610 1.007825032230 N 5.434942964104 -7.238440434326 -1.935067247905 14.003074004430 C 7.934536393356 -7.882269864743 -1.808631295809 12.000000000000 C 8.581846894749 -10.413723475859 -1.582914945987 12.000000000000 C 6.710603959581 -12.280834179808 -1.489206000454 12.000000000000 C 4.140452766357 -11.554641210390 -1.628193692514 12.000000000000 C 2.122927001865 -13.476975445722 -1.534680335750 12.000000000000 N -0.352263207906 -12.699703973877 -1.689092530825 14.003074004430 O 2.664317663909 -15.754659193755 -1.297644347052 15.994914619570 C 3.588678676246 -9.012205173107 -1.847918106470 12.000000000000 O 2.187655563700 -4.276454859476 -1.055867098044 15.994914619570 O -4.319050452792 -9.071110111505 -4.390437757094 15.994914619570 O -5.704991845616 -8.702590254720 0.355915032113 15.994914619570 O -10.448509986682 -7.248462718825 -6.266846257037 15.994914619570 O -11.755042054140 -6.776979225001 -1.500799465808 15.994914619570 H -13.453617915376 1.425974958585 -4.229015751171 1.007825032230 O -9.839198010579 2.131888429040 -5.555296102676 15.994914619570 H 3.492813066151 6.389313344389 -9.890418797478 1.007825032230 H 2.401504733427 3.372009784355 -9.130572278000 1.007825032230 H -2.930433606820 11.765239150880 -7.905889826625 1.007825032230 H -5.433018855748 0.078379051518 -5.635083057547 1.007825032230 H -12.740449549494 7.048795961938 -1.304405187163 1.007825032230 H -11.904159185491 -1.554160170292 -0.783450300913 1.007825032230 H -8.736383595191 -0.995089906391 -1.801502542647 1.007825032230 H -0.604713244425 -5.990487043931 -4.794760491225 1.007825032230 H -2.753919177767 -3.403539125407 -4.955167567488 1.007825032230 H 4.534372075241 1.311353741997 -5.011936023429 1.007825032230 H 6.320816483355 -2.191734542100 -7.612995610646 1.007825032230 H 9.305111775854 -6.364789093163 -1.890046908023 1.007825032230 H 10.561746669552 -10.940395511662 -1.481519746455 1.007825032230 H 7.226071306724 -14.257555623376 -1.314023318431 1.007825032230 H -0.967319057337 -10.888179568733 -1.838359768830 1.007825032230 H -1.749651493339 -14.002289646439 -1.599538299051 1.007825032230 H 1.675272008655 -8.295503509443 -1.958049383037 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00146 B = 0.00104 C = 0.00079 [cm^-1] Rotational constants: A = 43.81119 B = 31.30574 C = 23.71119 [MHz] Nuclear repulsion = 7457.496923218355732 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1471597 Total Blocks = 10066 Max Points = 256 Max Functions = 410 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.5% of DFT collocation blocks in 0.444 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3890169475E-04. Reciprocal condition number of the overlap matrix is 1.1752914871E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.61927599965520 -3.50162e+03 0.00000e+00 @DF-RKS iter 1: -3498.79903637836787 2.82024e+00 3.56744e-03 DIIS/ADIIS @DF-RKS iter 2: -3433.41742768065706 6.53816e+01 8.33683e-03 DIIS/ADIIS @DF-RKS iter 3: -3258.43718868996757 1.74980e+02 1.61971e-02 DIIS/ADIIS @DF-RKS iter 4: -3475.54370234190537 -2.17107e+02 6.02870e-03 DIIS/ADIIS @DF-RKS iter 5: -3501.43185165157001 -2.58881e+01 1.35375e-03 DIIS/ADIIS @DF-RKS iter 6: -3501.61675318455036 -1.84902e-01 1.17512e-03 DIIS/ADIIS @DF-RKS iter 7: -3501.89758216842574 -2.80829e-01 5.44583e-04 DIIS/ADIIS @DF-RKS iter 8: -3501.95676146861615 -5.91793e-02 3.61703e-04 DIIS/ADIIS @DF-RKS iter 9: -3498.72673330384578 3.23003e+00 2.03501e-03 DIIS/ADIIS @DF-RKS iter 10: -3498.77678180176463 -5.00485e-02 1.97450e-03 DIIS/ADIIS @DF-RKS iter 11: -3498.96374877079643 -1.86967e-01 1.86812e-03 DIIS/ADIIS @DF-RKS iter 12: -3501.95233389678651 -2.98859e+00 3.98966e-04 DIIS/ADIIS @DF-RKS iter 13: -3501.55914006266858 3.93194e-01 8.29074e-04 DIIS/ADIIS @DF-RKS iter 14: -3501.57707432118423 -1.79343e-02 7.79849e-04 DIIS/ADIIS @DF-RKS iter 15: -3501.59057467423190 -1.35004e-02 7.56908e-04 DIIS/ADIIS @DF-RKS iter 16: -3501.95771540087389 -3.67141e-01 3.79298e-04 DIIS/ADIIS @DF-RKS iter 17: -3501.96332821900205 -5.61282e-03 3.59068e-04 DIIS/ADIIS @DF-RKS iter 18: -3501.96641122694336 -3.08301e-03 3.49362e-04 DIIS/ADIIS @DF-RKS iter 19: -3501.58942721597032 3.76984e-01 7.58068e-04 DIIS/ADIIS @DF-RKS iter 20: -3501.59374556726380 -4.31835e-03 7.49170e-04 DIIS/ADIIS @DF-RKS iter 21: -3501.98055031301828 -3.86805e-01 3.31098e-04 DIIS/ADIIS @DF-RKS iter 22: -3501.96379327074055 1.67570e-02 3.59199e-04 DIIS/ADIIS @DF-RKS iter 23: -3501.96905303143603 -5.25976e-03 3.46104e-04 DIIS/ADIIS @DF-RKS iter 24: -3501.60577743403383 3.63276e-01 7.49767e-04 DIIS/ADIIS @DF-RKS iter 25: -3501.74427424025134 -1.38497e-01 7.27908e-04 DIIS/ADIIS @DF-RKS iter 26: -3501.64575995479845 9.85143e-02 7.81669e-04 DIIS/ADIIS @DF-RKS iter 27: -3501.59382399398964 5.19360e-02 7.96323e-04 DIIS/ADIIS @DF-RKS iter 28: -3501.57964304924008 1.41809e-02 8.08345e-04 DIIS/ADIIS @DF-RKS iter 29: -3501.57671737116516 2.92568e-03 8.06881e-04 DIIS/ADIIS @DF-RKS iter 30: -3501.57243184893332 4.28552e-03 8.13721e-04 DIIS/ADIIS @DF-RKS iter 31: -3501.56697683137463 5.45502e-03 8.19650e-04 DIIS/ADIIS @DF-RKS iter 32: -3501.57932803250105 -1.23512e-02 7.89293e-04 DIIS/ADIIS @DF-RKS iter 33: -3501.71364953847024 -1.34322e-01 7.27597e-04 DIIS/ADIIS @DF-RKS iter 34: -3495.14846192969890 6.56519e+00 2.80402e-03 DIIS/ADIIS @DF-RKS iter 35: -3501.81165540807660 -6.66319e+00 8.40910e-04 DIIS/ADIIS @DF-RKS iter 36: -3501.92439289586400 -1.12737e-01 5.07598e-04 DIIS/ADIIS @DF-RKS iter 37: -3501.94455551735336 -2.01626e-02 4.28396e-04 DIIS/ADIIS @DF-RKS iter 38: -3501.96274015150402 -1.81846e-02 3.59161e-04 DIIS/ADIIS @DF-RKS iter 39: -3501.56893694058363 3.93803e-01 7.98015e-04 DIIS/ADIIS @DF-RKS iter 40: -3501.58356346284290 -1.46265e-02 7.71650e-04 DIIS/ADIIS @DF-RKS iter 41: -3501.60329797380928 -1.97345e-02 7.56961e-04 DIIS/ADIIS @DF-RKS iter 42: -3501.57579228924760 2.75057e-02 7.85180e-04 DIIS/ADIIS @DF-RKS iter 43: -3501.57813542660051 -2.34314e-03 7.79796e-04 DIIS/ADIIS @DF-RKS iter 44: -3501.57978541546345 -1.64999e-03 7.76503e-04 DIIS/ADIIS @DF-RKS iter 45: -3501.58655687647979 -6.77146e-03 7.60037e-04 DIIS/ADIIS @DF-RKS iter 46: -3501.61019970393681 -2.36428e-02 7.48666e-04 DIIS/ADIIS @DF-RKS iter 47: -3501.65873334860498 -4.85336e-02 7.42917e-04 DIIS/ADIIS @DF-RKS iter 48: -3501.60192159742383 5.68118e-02 7.50938e-04 DIIS/ADIIS @DF-RKS iter 49: -3463.12365598616634 3.84783e+01 6.38064e-03 DIIS/ADIIS @DF-RKS iter 50: -3501.35066216321775 -3.82270e+01 1.51565e-03 DIIS/ADIIS @DF-RKS iter 51: -3501.78620607004586 -4.35544e-01 8.14631e-04 DIIS/ADIIS @DF-RKS iter 52: -3501.90406541069933 -1.17859e-01 5.53612e-04 DIIS/ADIIS @DF-RKS iter 53: -3501.95305076658678 -4.89854e-02 3.96511e-04 DIIS/ADIIS @DF-RKS iter 54: -3501.54117513249003 4.11876e-01 8.47828e-04 DIIS/ADIIS @DF-RKS iter 55: -3498.98222372983855 2.55895e+00 1.85435e-03 DIIS/ADIIS @DF-RKS iter 56: -3501.53756716624184 -2.55534e+00 8.49621e-04 DIIS/ADIIS @DF-RKS iter 57: -3498.97526166189573 2.56231e+00 1.86129e-03 DIIS/ADIIS @DF-RKS iter 58: -3501.54469130340931 -2.56943e+00 8.37153e-04 DIIS/ADIIS @DF-RKS iter 59: -3501.54568434617158 -9.93043e-04 8.35212e-04 DIIS/ADIIS @DF-RKS iter 60: -3501.54520133990491 4.83006e-04 8.34405e-04 DIIS/ADIIS @DF-RKS iter 61: -3501.55894565689687 -1.37443e-02 8.14973e-04 DIIS/ADIIS @DF-RKS iter 62: -3501.95371691005403 -3.94771e-01 3.94633e-04 DIIS/ADIIS @DF-RKS iter 63: -3501.96280916555497 -9.09226e-03 3.58297e-04 DIIS/ADIIS @DF-RKS iter 64: -3501.58972254303717 3.73087e-01 7.56118e-04 DIIS/ADIIS @DF-RKS iter 65: -3501.59178972914424 -2.06719e-03 7.50041e-04 DIIS/ADIIS @DF-RKS iter 66: -3501.95061625838298 -3.58827e-01 4.06414e-04 DIIS/ADIIS @DF-RKS iter 67: -3501.94668154791407 3.93471e-03 4.20727e-04 DIIS/ADIIS @DF-RKS iter 68: -3501.95003312110930 -3.35157e-03 4.08271e-04 DIIS/ADIIS @DF-RKS iter 69: -3501.96284409512873 -1.28110e-02 3.64394e-04 DIIS/ADIIS @DF-RKS iter 70: -3501.59606307335662 3.66781e-01 7.47782e-04 DIIS/ADIIS @DF-RKS iter 71: -3501.56841930041264 2.76438e-02 7.99996e-04 DIIS/ADIIS @DF-RKS iter 72: -3501.54636442856327 2.20549e-02 8.37918e-04 DIIS/ADIIS @DF-RKS iter 73: -3501.54030979919116 6.05463e-03 8.48393e-04 DIIS/ADIIS @DF-RKS iter 74: -3501.95001284126874 -4.09703e-01 4.10530e-04 DIIS/ADIIS @DF-RKS iter 75: -3501.58523440680165 3.64778e-01 7.66010e-04 DIIS/ADIIS @DF-RKS iter 76: -3501.58346707990495 1.76733e-03 7.68137e-04 DIIS/ADIIS @DF-RKS iter 77: -3501.96767764943161 -3.84211e-01 3.51662e-04 DIIS/ADIIS @DF-RKS iter 78: -3501.93933600802029 2.83416e-02 4.45956e-04 DIIS/ADIIS @DF-RKS iter 79: -3501.93795819036541 1.37782e-03 4.50761e-04 DIIS/ADIIS @DF-RKS iter 80: -3501.93714452546646 8.13665e-04 4.53316e-04 DIIS/ADIIS @DF-RKS iter 81: -3501.94124185860528 -4.09733e-03 4.39679e-04 DIIS/ADIIS @DF-RKS iter 82: -3501.54769458568035 3.93547e-01 8.34327e-04 DIIS/ADIIS @DF-RKS iter 83: -3498.93889059399316 2.60880e+00 1.88723e-03 DIIS/ADIIS @DF-RKS iter 84: -3498.88134982763904 5.75408e-02 1.92470e-03 DIIS/ADIIS @DF-RKS iter 85: -3501.54588992026402 -2.66454e+00 8.37689e-04 DIIS/ADIIS @DF-RKS iter 86: -3498.96262511781924 2.58326e+00 1.87126e-03 DIIS/ADIIS @DF-RKS iter 87: -3501.53947053891579 -2.57685e+00 8.49502e-04 DIIS/ADIIS @DF-RKS iter 88: -3501.54043320395976 -9.62665e-04 8.48071e-04 DIIS/ADIIS @DF-RKS iter 89: -3501.95765898244781 -4.17226e-01 3.79779e-04 DIIS/ADIIS @DF-RKS iter 90: -3501.95781234589322 -1.53363e-04 3.76883e-04 DIIS/ADIIS @DF-RKS iter 91: -3501.96370691383981 -5.89457e-03 3.56591e-04 DIIS/ADIIS @DF-RKS iter 92: -3501.96263477515367 1.07214e-03 3.59288e-04 DIIS/ADIIS @DF-RKS iter 93: -3501.58083362900652 3.81801e-01 7.73845e-04 DIIS/ADIIS @DF-RKS iter 94: -3501.96218604265778 -3.81352e-01 3.67254e-04 DIIS/ADIIS @DF-RKS iter 95: -3501.95646803021145 5.71801e-03 3.85547e-04 DIIS/ADIIS @DF-RKS iter 96: -3501.61337628950787 3.43092e-01 7.43188e-04 DIIS/ADIIS @DF-RKS iter 97: -3501.97182140036239 -3.58445e-01 3.41026e-04 DIIS/ADIIS @DF-RKS iter 98: -3501.57384076718881 3.97981e-01 7.92870e-04 DIIS/ADIIS @DF-RKS iter 99: -3501.54893103586119 2.49097e-02 8.36117e-04 DIIS/ADIIS @DF-RKS iter 100: -3501.54110724842803 7.82379e-03 8.50179e-04 DIIS/ADIIS @DF-RKS iter 101: -3501.53677926232285 4.32799e-03 8.57679e-04 DIIS/ADIIS @DF-RKS iter 102: -3501.57404561638305 -3.72664e-02 7.93004e-04 DIIS/ADIIS @DF-RKS iter 103: -3501.96057806795534 -3.86532e-01 3.79190e-04 DIIS/ADIIS @DF-RKS iter 104: -3501.95809582950278 2.48224e-03 3.90154e-04 DIIS/ADIIS @DF-RKS iter 105: -3501.94706021611273 1.10356e-02 4.28717e-04 DIIS/ADIIS @DF-RKS iter 106: -3501.70254535457025 2.44515e-01 7.32825e-04 DIIS/ADIIS @DF-RKS iter 107: -3501.60395582317369 9.85895e-02 7.57094e-04 DIIS/ADIIS @DF-RKS iter 108: -3501.95914765381349 -3.55192e-01 3.85986e-04 DIIS/ADIIS @DF-RKS iter 109: -3501.97326398077621 -1.41163e-02 3.50540e-04 DIIS/ADIIS @DF-RKS iter 110: -3501.57857438637302 3.94690e-01 7.89744e-04 DIIS/ADIIS @DF-RKS iter 111: -3501.56638706028707 1.21873e-02 8.07910e-04 DIIS/ADIIS @DF-RKS iter 112: -3501.55277723781910 1.36098e-02 8.30031e-04 DIIS/ADIIS @DF-RKS iter 113: -3501.54927801737767 3.49922e-03 8.35715e-04 DIIS/ADIIS @DF-RKS iter 114: -3501.54664656289242 2.63145e-03 8.40418e-04 DIIS/ADIIS @DF-RKS iter 115: -3501.52774752217738 1.88990e-02 8.75567e-04 DIIS/ADIIS @DF-RKS iter 116: -3501.55104999007017 -2.33025e-02 8.33468e-04 DIIS/ADIIS @DF-RKS iter 117: -3501.96699441075452 -4.15944e-01 3.61094e-04 DIIS/ADIIS @DF-RKS iter 118: -3501.94218540013662 2.48090e-02 4.41297e-04 DIIS/ADIIS @DF-RKS iter 119: -3501.96811697938438 -2.59316e-02 3.62303e-04 DIIS/ADIIS @DF-RKS iter 120: -3501.96438257640420 3.73440e-03 3.74360e-04 DIIS/ADIIS @DF-RKS iter 121: -3501.96925727690723 -4.87470e-03 3.61694e-04 DIIS/ADIIS @DF-RKS iter 122: -3501.96535404565202 3.90323e-03 3.66232e-04 DIIS/ADIIS @DF-RKS iter 123: -3501.99539063012708 -3.00366e-02 3.17403e-04 DIIS/ADIIS @DF-RKS iter 124: -3501.97275626881083 2.26344e-02 3.49657e-04 DIIS/ADIIS @DF-RKS iter 125: -3502.01056346581390 -3.78072e-02 2.91807e-04 DIIS/ADIIS @DF-RKS iter 126: -3501.72554558670163 2.85018e-01 7.22303e-04 DIIS/ADIIS @DF-RKS iter 127: -3501.81439919491004 -8.88536e-02 6.70757e-04 DIIS/ADIIS @DF-RKS iter 128: -3501.74003398015839 7.43652e-02 7.23666e-04 DIIS/ADIIS @DF-RKS iter 129: -3501.81635615175219 -7.63222e-02 6.67700e-04 DIIS/ADIIS @DF-RKS iter 130: -3501.72994685642834 8.64093e-02 7.34979e-04 DIIS/ADIIS @DF-RKS iter 131: -3501.70324345109475 2.67034e-02 7.49540e-04 DIIS/ADIIS @DF-RKS iter 132: -3501.70456554617886 -1.32210e-03 7.50084e-04 DIIS/ADIIS @DF-RKS iter 133: -3501.70885474239276 -4.28920e-03 7.47089e-04 DIIS/ADIIS @DF-RKS iter 134: -3501.76887676639853 -6.00220e-02 7.11570e-04 DIIS/ADIIS @DF-RKS iter 135: -3501.66919076284103 9.96860e-02 7.57649e-04 DIIS/ADIIS @DF-RKS iter 136: -3501.83244335918926 -1.63253e-01 7.99357e-04 DIIS/ADIIS @DF-RKS iter 137: -3501.91061381966983 -7.81705e-02 5.36883e-04 DIIS/ADIIS @DF-RKS iter 138: -3501.93899982003632 -2.83860e-02 4.45170e-04 DIIS/ADIIS @DF-RKS iter 139: -3501.94368624014987 -4.68642e-03 4.28814e-04 DIIS/ADIIS @DF-RKS iter 140: -3501.96408971168512 -2.04035e-02 3.55228e-04 DIIS/ADIIS @DF-RKS iter 141: -3498.81542570836291 3.14866e+00 1.93483e-03 DIIS/ADIIS @DF-RKS iter 142: -3498.98188403559107 -1.66458e-01 1.85814e-03 DIIS/ADIIS @DF-RKS iter 143: -3498.92989806088690 5.19860e-02 1.91085e-03 DIIS/ADIIS @DF-RKS iter 144: -3501.52610703814298 -2.59621e+00 8.82621e-04 DIIS/ADIIS @DF-RKS iter 145: -3498.96267191102925 2.56344e+00 1.87345e-03 DIIS/ADIIS @DF-RKS iter 146: -3498.96931667882654 -6.64477e-03 1.86771e-03 DIIS/ADIIS @DF-RKS iter 147: -3501.52842344914461 -2.55911e+00 8.71151e-04 DIIS/ADIIS @DF-RKS iter 148: -3501.54371067533521 -1.52872e-02 8.43184e-04 DIIS/ADIIS @DF-RKS iter 149: -3501.57275678167252 -2.90461e-02 7.90007e-04 DIIS/ADIIS @DF-RKS iter 150: -3501.59183729877941 -1.90805e-02 7.53696e-04 DIIS/ADIIS @DF-RKS iter 151: -3501.64635739697178 -5.45201e-02 1.06355e-03 DIIS/ADIIS @DF-RKS iter 152: -3501.82579520687887 -1.79438e-01 7.38130e-04 DIIS/ADIIS @DF-RKS iter 153: -3501.88515855231208 -5.93633e-02 6.02195e-04 DIIS/ADIIS @DF-RKS iter 154: -3501.93153893312956 -4.63804e-02 4.73784e-04 DIIS/ADIIS @DF-RKS iter 155: -3498.84502777728903 3.08651e+00 1.94755e-03 DIIS/ADIIS @DF-RKS iter 156: -3498.84405943141655 9.68346e-04 1.94743e-03 DIIS/ADIIS @DF-RKS iter 157: -3498.84936859290565 -5.30916e-03 1.94450e-03 DIIS/ADIIS @DF-RKS iter 158: -3498.87198507203857 -2.26165e-02 1.92975e-03 DIIS/ADIIS @DF-RKS iter 159: -3498.85819358431490 1.37915e-02 1.93772e-03 DIIS/ADIIS @DF-RKS iter 160: -3498.86025637546345 -2.06279e-03 1.93644e-03 DIIS/ADIIS @DF-RKS iter 161: -3494.20862677704326 4.65163e+00 2.83220e-03 DIIS/ADIIS @DF-RKS iter 162: -3498.83733108850902 -4.62870e+00 1.95393e-03 DIIS/ADIIS @DF-RKS iter 163: -3501.96287981886326 -3.12555e+00 3.58582e-04 DIIS/ADIIS @DF-RKS iter 164: -3501.55549831133203 4.07382e-01 8.32805e-04 DIIS/ADIIS @DF-RKS iter 165: -3501.56978452107205 -1.42862e-02 7.98767e-04 DIIS/ADIIS @DF-RKS iter 166: -3501.58922030883787 -1.94358e-02 7.50530e-04 DIIS/ADIIS @DF-RKS iter 167: -3501.59610563683191 -6.88533e-03 7.37038e-04 DIIS/ADIIS @DF-RKS iter 168: -3501.59639999469937 -2.94358e-04 7.36251e-04 DIIS/ADIIS @DF-RKS iter 169: -3501.59799914237374 -1.59915e-03 7.34121e-04 DIIS/ADIIS @DF-RKS iter 170: -3501.95691169732709 -3.58913e-01 4.00611e-04 DIIS/ADIIS @DF-RKS iter 171: -3501.98747821312008 -3.05665e-02 3.26100e-04 DIIS/ADIIS @DF-RKS iter 172: -3501.97077975116736 1.66985e-02 3.52388e-04 DIIS/ADIIS @DF-RKS iter 173: -3501.96367837862454 7.10137e-03 3.64659e-04 DIIS/ADIIS @DF-RKS iter 174: -3501.95629162610112 7.38675e-03 3.88934e-04 DIIS/ADIIS @DF-RKS iter 175: -3501.96055148887444 -4.25986e-03 3.77831e-04 DIIS/ADIIS @DF-RKS iter 176: -3501.96081031776430 -2.58829e-04 3.75580e-04 DIIS/ADIIS @DF-RKS iter 177: -3501.96342043646791 -2.61012e-03 3.65922e-04 DIIS/ADIIS @DF-RKS iter 178: -3501.96345262165596 -3.21852e-05 3.60815e-04 DIIS/ADIIS @DF-RKS iter 179: -3501.58992462047536 3.73528e-01 7.57741e-04 DIIS/ADIIS @DF-RKS iter 180: -3501.58013820737597 9.78641e-03 7.75472e-04 DIIS/ADIIS @DF-RKS iter 181: -3501.58066454670188 -5.26339e-04 7.74773e-04 DIIS/ADIIS @DF-RKS iter 182: -3501.58794625953806 -7.28171e-03 7.66434e-04 DIIS/ADIIS @DF-RKS iter 183: -3501.58555824476116 2.38801e-03 7.70535e-04 DIIS/ADIIS @DF-RKS iter 184: -3501.64095814110942 -5.53999e-02 7.50827e-04 DIIS/ADIIS @DF-RKS iter 185: -3501.61015045414706 3.08077e-02 7.50101e-04 DIIS/ADIIS @DF-RKS iter 186: -3501.60464282968633 5.50762e-03 7.53729e-04 DIIS/ADIIS @DF-RKS iter 187: -3501.64129367653550 -3.66508e-02 7.46473e-04 DIIS/ADIIS @DF-RKS iter 188: -3501.58124342260862 6.00503e-02 7.74606e-04 DIIS/ADIIS @DF-RKS iter 189: -3494.69760521951048 6.88364e+00 3.08358e-03 DIIS/ADIIS @DF-RKS iter 190: -3501.73410959432022 -7.03650e+00 9.89395e-04 DIIS/ADIIS @DF-RKS iter 191: -3501.88517297215640 -1.51063e-01 6.05257e-04 DIIS/ADIIS @DF-RKS iter 192: -3501.92432673022995 -3.91538e-02 4.95991e-04 DIIS/ADIIS @DF-RKS iter 193: -3501.94491315975711 -2.05864e-02 4.25308e-04 DIIS/ADIIS @DF-RKS iter 194: -3501.57576845505264 3.69145e-01 7.82232e-04 DIIS/ADIIS @DF-RKS iter 195: -3501.54805080028200 2.77177e-02 8.36299e-04 DIIS/ADIIS @DF-RKS iter 196: -3501.52448914615843 2.35617e-02 8.76825e-04 DIIS/ADIIS @DF-RKS iter 197: -3501.57982785550894 -5.53387e-02 7.75694e-04 DIIS/ADIIS @DF-RKS iter 198: -3501.58558010724573 -5.75225e-03 7.63814e-04 DIIS/ADIIS @DF-RKS iter 199: -3501.96289640610939 -3.77316e-01 3.58201e-04 DIIS/ADIIS @DF-RKS iter 200: -3499.00388770476184 2.95901e+00 1.86398e-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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176024} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 13 August 2024 06:33AM Process ID: 2980 Host: openff-qca-qm-lw-largemem-5965789fb8-mq6lk PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 52, 1.0], [0, 53, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 54, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 55, 1.0], [9, 10, 1.0], [10, 51, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 56, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 57, 1.0], [18, 19, 1.0], [18, 50, 1.0], [18, 51, 1.0], [19, 20, 1.0], [19, 58, 1.0], [19, 59, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 48, 1.0], [21, 49, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 46, 1.0], [23, 47, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 60, 1.0], [25, 61, 1.0], [26, 45, 1.0], [26, 27, 1.0], [26, 28, 1.0], [28, 29, 1.0], [28, 30, 1.0], [28, 31, 1.0], [29, 62, 1.0], [31, 32, 1.0], [31, 33, 1.0], [31, 34, 1.0], [32, 63, 1.0], [34, 35, 1.0], [34, 36, 1.0], [34, 45, 1.0], [36, 44, 1.0], [36, 37, 2.0], [37, 38, 1.0], [37, 64, 1.0], [38, 39, 2.0], [38, 65, 1.0], [39, 40, 1.0], [39, 66, 1.0], [40, 41, 1.0], [40, 44, 2.0], [41, 42, 1.0], [41, 43, 2.0], [42, 67, 1.0], [42, 68, 1.0], [44, 69, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.135747883343109, -16.922375729724827, -5.728859069260322, 3.751875319949209, -17.944039169727958, -6.264586989607377, 3.4844433313095484, -20.46922089745368, -6.569617646695701, 1.1394279285686184, -21.35516438895582, -7.08352437895941, -1.0404710976730718, -20.05680221323318, -7.346266632830055, -0.643046789399412, -17.573459214151516, -7.021764364251388, 1.6379487279905351, -16.392482664129336, -6.489001046193954, 1.3189557385113102, -13.824007757757386, -6.284320031986719, -1.1102970780011037, -13.453943386040061, -6.6856850957565745, -2.3815477598493646, -15.66545707505601, -7.140847666959242, -5.090662818003795, -15.909734789124688, -7.647609138647805, -5.6541337569908565, -17.7537434355949, -6.789886310770377, -5.770334623088056, -15.768526711158207, -10.454278711251142, -7.657116437791119, -17.616619458273306, -10.997187935623707, -4.156594022918935, -16.089052662122704, -11.65602807094194, -6.804697713042863, -13.104109706067057, -10.725866930757961, -8.509177806704773, -12.863941664303788, -12.768344709800898, -5.212239033021632, -11.717528417690517, -11.103083798515115, -8.043947998816178, -12.669026853113788, -8.171703600875343, -8.303968381635281, -9.897981396413712, -7.47898463742711, -9.467505927286071, -9.720568748771992, -5.076128834789787, -9.96900331961806, -6.923063084744258, -3.8545360004730087, -7.119394911145663, -6.356710942149141, -2.798210245555863, -5.414727216963957, -7.909038535271508, -0.7407335620302227, -2.877814525902288, -6.139503407310346, -0.775144512564395, -1.5568979571351833, -5.823580318072422, -3.0830431507062657, 0.7241279727288364, -4.134490999255732, -2.626569903829919, 0.11105685152593915, -2.3186675978518583, -1.833641187761632, 2.351918843946714, -3.772259836588471, -4.973655911608872, 3.7145489793587516, -1.4546204332801784, -4.737318459077322, 1.2925675295408454, -3.709215936829136, -6.748331769143062, 4.167659491533103, -5.983608198955884, -4.788486909953244, 6.430883685333082, -5.599884587437233, -6.159910180917978, 3.258105628004693, -7.715141898200786, -5.4782155208645005, 4.638086677513522, -6.125625598113397, -1.951202758325374, 6.197895787995206, -4.852994769650622, -1.2926563208906912, 5.4127475005695596, -8.727955496026738, -1.0831340481785707, 7.872334961009341, -9.347716686844736, -1.0246032558379168, 8.601790929211996, -11.737005155692076, -0.22714608492839258, 6.75098672685721, -13.461097477670751, 0.502354109899577, 4.212533596096049, -12.767398916626176, 0.4219264995979198, 2.25383556213788, -14.547509414846923, 1.182612824310837, -0.2515762946431891, -13.76848610008282, 1.066588129761573, 2.8029412853290228, -16.700147543760593, 1.9461871249658205, --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-16 12:06 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	205	104	0	9	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18321	159	21	129	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 90 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175788, 137175789, 137175797, 137175800, 137175802, 137175805, 137175807, 137175821, 137175826, 137175829, 137175830, 137175836, 137175839, 137175840, 137175919, 137175920, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175997, 137176003, 137176004, 137176008, 137176009, 137176011, 137176012, 137176031, 137176032, 137176033, 137176038, 137176040, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176068, 137176070, 137176071, 137176073, 137176075, 137176076, 137176077, 137176079, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176098, 137176100, 137176101, 137176106, 137176107, 137176110, 137176118, 137176119, 137176125, 137176127, 137176128, 137176130, 137176131, 137176132, 137176135, 137176137, 137176140, 137176143, 137176145, 137176147, 137176150, 137176153, 137176154, 137176155, 138326964, 138326965} ------------------------------------- ------------------------------------- count : 8 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175791, 137175923, 137175928, 137175929, 137175937, 137176013, 137176039, 137176044} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137230744, 137190303} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 13 August 2024 06:33AM Process ID: 2980 Host: openff-qca-qm-lw-largemem-5965789fb8-mq6lk PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 52, 1.0], [0, 53, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 54, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 55, 1.0], [9, 10, 1.0], [10, 51, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 56, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 57, 1.0], [18, 19, 1.0], [18, 50, 1.0], [18, 51, 1.0], [19, 20, 1.0], [19, 58, 1.0], [19, 59, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 48, 1.0], [21, 49, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 46, 1.0], [23, 47, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 60, 1.0], [25, 61, 1.0], [26, 45, 1.0], [26, 27, 1.0], [26, 28, 1.0], [28, 29, 1.0], [28, 30, 1.0], [28, 31, 1.0], [29, 62, 1.0], [31, 32, 1.0], [31, 33, 1.0], [31, 34, 1.0], [32, 63, 1.0], [34, 35, 1.0], [34, 36, 1.0], [34, 45, 1.0], [36, 44, 1.0], [36, 37, 2.0], [37, 38, 1.0], [37, 64, 1.0], [38, 39, 2.0], [38, 65, 1.0], [39, 40, 1.0], [39, 66, 1.0], [40, 41, 1.0], [40, 44, 2.0], [41, 42, 1.0], [41, 43, 2.0], [42, 67, 1.0], [42, 68, 1.0], [44, 69, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.135747883343109, -16.922375729724827, -5.728859069260322, 3.751875319949209, -17.944039169727958, -6.264586989607377, 3.4844433313095484, -20.46922089745368, -6.569617646695701, 1.1394279285686184, -21.35516438895582, -7.08352437895941, -1.0404710976730718, -20.05680221323318, -7.346266632830055, -0.643046789399412, -17.573459214151516, -7.021764364251388, 1.6379487279905351, -16.392482664129336, -6.489001046193954, 1.3189557385113102, -13.824007757757386, -6.284320031986719, -1.1102970780011037, -13.453943386040061, -6.6856850957565745, -2.3815477598493646, -15.66545707505601, -7.140847666959242, -5.090662818003795, -15.909734789124688, -7.647609138647805, -5.6541337569908565, -17.7537434355949, -6.789886310770377, -5.770334623088056, -15.768526711158207, -10.454278711251142, -7.657116437791119, -17.616619458273306, -10.997187935623707, -4.156594022918935, -16.089052662122704, -11.65602807094194, -6.804697713042863, -13.104109706067057, -10.725866930757961, -8.509177806704773, -12.863941664303788, -12.768344709800898, -5.212239033021632, -11.717528417690517, -11.103083798515115, -8.043947998816178, -12.669026853113788, -8.171703600875343, -8.303968381635281, -9.897981396413712, -7.47898463742711, -9.467505927286071, -9.720568748771992, -5.076128834789787, -9.96900331961806, -6.923063084744258, -3.8545360004730087, -7.119394911145663, -6.356710942149141, -2.798210245555863, -5.414727216963957, -7.909038535271508, -0.7407335620302227, -2.877814525902288, -6.139503407310346, -0.775144512564395, -1.5568979571351833, -5.823580318072422, -3.0830431507062657, 0.7241279727288364, -4.134490999255732, -2.626569903829919, 0.11105685152593915, -2.3186675978518583, -1.833641187761632, 2.351918843946714, -3.772259836588471, -4.973655911608872, 3.7145489793587516, -1.4546204332801784, -4.737318459077322, 1.2925675295408454, -3.709215936829136, -6.748331769143062, 4.167659491533103, -5.983608198955884, -4.788486909953244, 6.430883685333082, -5.599884587437233, -6.159910180917978, 3.258105628004693, -7.715141898200786, -5.4782155208645005, 4.638086677513522, -6.125625598113397, -1.951202758325374, 6.197895787995206, -4.852994769650622, -1.2926563208906912, 5.4127475005695596, -8.727955496026738, -1.0831340481785707, 7.872334961009341, -9.347716686844736, -1.0246032558379168, 8.601790929211996, -11.737005155692076, -0.22714608492839258, 6.75098672685721, -13.461097477670751, 0.502354109899577, 4.212533596096049, -12.767398916626176, 0.4219264995979198, 2.25383556213788, -14.547509414846923, 1.182612824310837, -0.2515762946431891, -13.76848610008282, 1.066588129761573, 2.8029412853290228, -16.700147543760593, 1.9461871249658205, 3.5928756620296416, -10.353093372773122, -0.3903756162390398, 2.3173851991173744, -5.3494075403748695, -0.7699015407361487, -4.724831421454543, -10.445074178882415, -1.8697474233688731, -6.654956206963676, -7.7372727461856, 1.8248814380712404, -11.729579091893461, -7.221944799990578, -1.625264290510501, -10.553831673884218, -5.060747882657925, -5.942705179432172, -9.90905720569752, -13.597421479774125, -8.06667473449543, -6.424991488401231, -13.907206207233973, -6.375242643373181, 7.642607027070436, -18.07104243720548, -5.480928301073909, 6.332677658675332, -15.048666914133461, -5.409903318935834, 0.9954343672983279, -23.38742756096236, -7.316566506072568, -2.0537243865300217, -11.641232224223337, -6.669072449217681, -8.05294006930114, -17.48358866793449, -12.787452098132537, -7.576415787983859, -13.312052534748283, -14.27954289810283, -9.469622701507804, -8.921840854329531, -8.873041914030892, -6.441105743105255, -9.015140473553217, -7.395794535271935, -0.9494770424494628, -7.679270195169053, -3.7691637715358, -2.829948910044572, -4.973571072180363, -4.4752543450981195, 4.726089052569554, -1.288318707401231, -6.254891991254418, 5.967694598497067, -5.3601789407108, -7.923242529158688, 9.210346191629455, -7.915888644544189, -1.6165244490548034, 10.584859485122573, -12.253462280642479, -0.17526621821609842, 7.3026742803876585, -15.337026533522247, 1.129454812020723, -0.7826568071876778, -12.013432556694259, 0.5087018358828127, -1.6768328709266964, -14.932045784175, 1.6056523733811838, 1.6668448645207443, -9.667697584645566, -0.5036046027470203], 'id': 122268011, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]', 'molecular_formula': 'C21H26N7O14P2', 'molecule_hash': 'e6815e43db18e009b32b23072d6149b0d0b8ce9b'}, 'molecular_charge': -1.0, 'molecular_multiplicity': 1, 'name': 'C21H26N7O14P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpy1y9gaed_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-mq6lk *** at Tue Aug 13 06:33:11 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 37, 43 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 29, 32, 35, 38-42, 45 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 28, 31, 34, 36, 51, 53-70 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25, 30, 33, 44, 46-50, 52 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 6.135747883343 -16.922375729725 -5.728859069260 14.003074004430 C 3.751875319949 -17.944039169728 -6.264586989607 12.000000000000 N 3.484443331310 -20.469220897454 -6.569617646696 14.003074004430 C 1.139427928569 -21.355164388956 -7.083524378959 12.000000000000 N -1.040471097673 -20.056802213233 -7.346266632830 14.003074004430 C -0.643046789399 -17.573459214152 -7.021764364251 12.000000000000 C 1.637948727991 -16.392482664129 -6.489001046194 12.000000000000 N 1.318955738511 -13.824007757757 -6.284320031987 14.003074004430 C -1.110297078001 -13.453943386040 -6.685685095757 12.000000000000 N -2.381547759849 -15.665457075056 -7.140847666959 14.003074004430 C -5.090662818004 -15.909734789125 -7.647609138648 12.000000000000 H -5.654133756991 -17.753743435595 -6.789886310770 1.007825032230 C -5.770334623088 -15.768526711158 -10.454278711251 12.000000000000 O -7.657116437791 -17.616619458273 -10.997187935624 15.994914619570 H -4.156594022919 -16.089052662123 -11.656028070942 1.007825032230 C -6.804697713043 -13.104109706067 -10.725866930758 12.000000000000 O -8.509177806705 -12.863941664304 -12.768344709801 15.994914619570 H -5.212239033022 -11.717528417691 -11.103083798515 1.007825032230 C -8.043947998816 -12.669026853114 -8.171703600875 12.000000000000 C -8.303968381635 -9.897981396414 -7.478984637427 12.000000000000 O -9.467505927286 -9.720568748772 -5.076128834790 15.994914619570 P -9.969003319618 -6.923063084744 -3.854536000473 30.973761998420 O -7.119394911146 -6.356710942149 -2.798210245556 15.994914619570 P -5.414727216964 -7.909038535272 -0.740733562030 30.973761998420 O -2.877814525902 -6.139503407310 -0.775144512564 15.994914619570 C -1.556897957135 -5.823580318072 -3.083043150706 12.000000000000 C 0.724127972729 -4.134490999256 -2.626569903830 12.000000000000 H 0.111056851526 -2.318667597852 -1.833641187762 1.007825032230 C 2.351918843947 -3.772259836588 -4.973655911609 12.000000000000 O 3.714548979359 -1.454620433280 -4.737318459077 15.994914619570 H 1.292567529541 -3.709215936829 -6.748331769143 1.007825032230 C 4.167659491533 -5.983608198956 -4.788486909953 12.000000000000 O 6.430883685333 -5.599884587437 -6.159910180918 15.994914619570 H 3.258105628005 -7.715141898201 -5.478215520865 1.007825032230 C 4.638086677514 -6.125625598113 -1.951202758325 12.000000000000 H 6.197895787995 -4.852994769651 -1.292656320891 1.007825032230 N 5.412747500570 -8.727955496027 -1.083134048179 14.003074004430 C 7.872334961009 -9.347716686845 -1.024603255838 12.000000000000 C 8.601790929212 -11.737005155692 -0.227146084928 12.000000000000 C 6.750986726857 -13.461097477671 0.502354109900 12.000000000000 C 4.212533596096 -12.767398916626 0.421926499598 12.000000000000 C 2.253835562138 -14.547509414847 1.182612824311 12.000000000000 N -0.251576294643 -13.768486100083 1.066588129762 14.003074004430 O 2.802941285329 -16.700147543761 1.946187124966 15.994914619570 C 3.592875662030 -10.353093372773 -0.390375616239 12.000000000000 O 2.317385199117 -5.349407540375 -0.769901540736 15.994914619570 O -4.724831421455 -10.445074178882 -1.869747423369 15.994914619570 O -6.654956206964 -7.737272746186 1.824881438071 15.994914619570 O -11.729579091893 -7.221944799991 -1.625264290511 15.994914619570 O -10.553831673884 -5.060747882658 -5.942705179432 15.994914619570 H -9.909057205698 -13.597421479774 -8.066674734495 1.007825032230 O -6.424991488401 -13.907206207234 -6.375242643373 15.994914619570 H 7.642607027070 -18.071042437205 -5.480928301074 1.007825032230 H 6.332677658675 -15.048666914133 -5.409903318936 1.007825032230 H 0.995434367298 -23.387427560962 -7.316566506073 1.007825032230 H -2.053724386530 -11.641232224223 -6.669072449218 1.007825032230 H -8.052940069301 -17.483588667934 -12.787452098133 1.007825032230 H -7.576415787984 -13.312052534748 -14.279542898103 1.007825032230 H -9.469622701508 -8.921840854330 -8.873041914031 1.007825032230 H -6.441105743105 -9.015140473553 -7.395794535272 1.007825032230 H -0.949477042449 -7.679270195169 -3.769163771536 1.007825032230 H -2.829948910045 -4.973571072180 -4.475254345098 1.007825032230 H 4.726089052570 -1.288318707401 -6.254891991254 1.007825032230 H 5.967694598497 -5.360178940711 -7.923242529159 1.007825032230 H 9.210346191629 -7.915888644544 -1.616524449055 1.007825032230 H 10.584859485123 -12.253462280642 -0.175266218216 1.007825032230 H 7.302674280388 -15.337026533522 1.129454812021 1.007825032230 H -0.782656807188 -12.013432556694 0.508701835883 1.007825032230 H -1.676832870927 -14.932045784175 1.605652373381 1.007825032230 H 1.666844864521 -9.667697584646 -0.503604602747 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00208 B = 0.00051 C = 0.00044 [cm^-1] Rotational constants: A = 62.20987 B = 15.20813 C = 13.24622 [MHz] Nuclear repulsion = 6520.740004717811644 Charge = -1 Multiplicity = 1 Electrons = 344 Nalpha = 172 Nbeta = 172 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 320 Number of basis functions: 676 Number of Cartesian functions: 720 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1410055 Total Blocks = 9658 Max Points = 256 Max Functions = 440 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 37, 43 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 29, 32, 35, 38-42, 45 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 18, 28, 31, 34, 36, 51, 53-70 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 21, 23, 25, 30, 33, 44, 46-50, 52 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1282 Number of basis functions: 3916 Number of Cartesian functions: 4652 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.3% of DFT collocation blocks in 0.416 [GiB]. Minimum eigenvalue in the overlap matrix is 8.0821446685E-04. Reciprocal condition number of the overlap matrix is 1.1434261043E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 676 676 ------------------------- Total 676 676 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2935.36084601080302 -2.93536e+03 0.00000e+00 @DF-RKS iter 1: -2932.86923759398314 2.49161e+00 3.51164e-03 ADIIS/DIIS @DF-RKS iter 2: -2907.19178679560764 2.56775e+01 7.46665e-03 ADIIS/DIIS @DF-RKS iter 3: -2890.34080397690013 1.68510e+01 9.09186e-03 ADIIS/DIIS @DF-RKS iter 4: -2934.90503849876177 -4.45642e+01 1.66629e-03 ADIIS/DIIS @DF-RKS iter 5: -2935.33536043094318 -4.30322e-01 9.92010e-04 ADIIS/DIIS @DF-RKS iter 6: -2935.50675339319650 -1.71393e-01 4.70473e-04 ADIIS/DIIS @DF-RKS iter 7: -2935.54958061505340 -4.28272e-02 2.45030e-04 ADIIS/DIIS @DF-RKS iter 8: -2934.60993776662281 9.39643e-01 1.31276e-03 ADIIS/DIIS @DF-RKS iter 9: -2934.71453764411672 -1.04600e-01 1.20264e-03 ADIIS/DIIS @DF-RKS iter 10: -2934.72372909494698 -9.19145e-03 1.19570e-03 ADIIS/DIIS @DF-RKS iter 11: -2934.70699533447123 1.67338e-02 1.21829e-03 ADIIS/DIIS @DF-RKS iter 12: -2935.55489329964848 -8.47898e-01 1.97233e-04 ADIIS/DIIS @DF-RKS iter 13: -2935.56063934037820 -5.74604e-03 1.24948e-04 ADIIS/DIIS @DF-RKS iter 14: -2934.68596546118806 8.74674e-01 1.24633e-03 ADIIS/DIIS @DF-RKS iter 15: -2934.72368528236302 -3.77198e-02 1.21802e-03 ADIIS/DIIS @DF-RKS iter 16: -2934.69761144752556 2.60738e-02 1.23458e-03 ADIIS/DIIS @DF-RKS iter 17: -2934.70579000728003 -8.17856e-03 1.23060e-03 ADIIS/DIIS @DF-RKS iter 18: -2934.69217607235714 1.36139e-02 1.23718e-03 ADIIS/DIIS @DF-RKS iter 19: -2935.56122931398340 -8.69053e-01 1.17891e-04 ADIIS/DIIS @DF-RKS iter 20: -2934.74726640283279 8.13963e-01 1.21922e-03 ADIIS/DIIS @DF-RKS iter 21: -2934.70528204821721 4.19844e-02 1.22240e-03 ADIIS/DIIS @DF-RKS iter 22: -2934.71925248168282 -1.39704e-02 1.22977e-03 ADIIS/DIIS @DF-RKS iter 23: -2934.74924427592214 -2.99918e-02 1.22060e-03 ADIIS/DIIS @DF-RKS iter 24: -2934.77148327051373 -2.22390e-02 1.22070e-03 ADIIS/DIIS @DF-RKS iter 25: -2934.75627025040967 1.52130e-02 1.22309e-03 ADIIS/DIIS @DF-RKS iter 26: -2934.75927705441472 -3.00680e-03 1.21752e-03 ADIIS/DIIS @DF-RKS iter 27: -2934.74369881667781 1.55782e-02 1.22606e-03 ADIIS/DIIS @DF-RKS iter 28: -2934.73900573143510 4.69309e-03 1.22471e-03 ADIIS/DIIS @DF-RKS iter 29: -2934.73440807993893 4.59765e-03 1.22564e-03 ADIIS/DIIS @DF-RKS iter 30: -2909.25800837469205 2.54764e+01 6.71880e-03 ADIIS/DIIS @DF-RKS iter 31: -2935.09354152265769 -2.58355e+01 1.48497e-03 ADIIS/DIIS @DF-RKS iter 32: -2935.44903781918129 -3.55496e-01 6.23741e-04 ADIIS/DIIS @DF-RKS iter 33: -2935.49763564099067 -4.85978e-02 4.98485e-04 ADIIS/DIIS @DF-RKS iter 34: -2935.52422925864494 -2.65936e-02 3.81278e-04 ADIIS/DIIS @DF-RKS iter 35: -2935.55415391298084 -2.99247e-02 2.03266e-04 ADIIS/DIIS @DF-RKS iter 36: -2934.63309031480321 9.21064e-01 1.28706e-03 ADIIS/DIIS @DF-RKS iter 37: -2934.63880144033328 -5.71113e-03 1.28092e-03 ADIIS/DIIS @DF-RKS iter 38: -2934.64704599019888 -8.24455e-03 1.27316e-03 ADIIS/DIIS @DF-RKS iter 39: -2934.64580334899847 1.24264e-03 1.27378e-03 ADIIS/DIIS @DF-RKS iter 40: -2934.64989587998480 -4.09253e-03 1.27494e-03 ADIIS/DIIS @DF-RKS iter 41: -2934.64947694036755 4.18940e-04 1.27641e-03 ADIIS/DIIS @DF-RKS iter 42: -2935.55494608127128 -9.05469e-01 1.87992e-04 ADIIS/DIIS @DF-RKS iter 43: -2934.66462281272516 8.90323e-01 1.26266e-03 ADIIS/DIIS @DF-RKS iter 44: -2934.68700214944329 -2.23793e-02 1.24312e-03 ADIIS/DIIS @DF-RKS iter 45: -2935.55921196543704 -8.72210e-01 1.42431e-04 ADIIS/DIIS @DF-RKS iter 46: -2935.56142061474065 -2.20865e-03 1.11298e-04 ADIIS/DIIS @DF-RKS iter 47: -2934.71850392786064 8.42917e-01 1.22581e-03 ADIIS/DIIS @DF-RKS iter 48: -2934.71766352583563 8.40402e-04 1.22623e-03 ADIIS/DIIS @DF-RKS iter 49: -2934.72296562558995 -5.30210e-03 1.22308e-03 ADIIS/DIIS @DF-RKS iter 50: -2934.72390167948834 -9.36054e-04 1.21797e-03 ADIIS/DIIS @DF-RKS iter 51: -2934.71142855730113 1.24731e-02 1.22210e-03 ADIIS/DIIS @DF-RKS iter 52: -2934.73973696775556 -2.83084e-02 1.21076e-03 ADIIS/DIIS @DF-RKS iter 53: -2934.74197345856874 -2.23649e-03 1.21783e-03 ADIIS/DIIS @DF-RKS iter 54: -2934.73697458214519 4.99888e-03 1.21714e-03 ADIIS/DIIS @DF-RKS iter 55: -2934.74362353015431 -6.64895e-03 1.21338e-03 ADIIS/DIIS @DF-RKS iter 56: -2934.71910628308615 2.45172e-02 1.22497e-03 ADIIS/DIIS @DF-RKS iter 57: -2925.27943625676244 9.43967e+00 4.42895e-03 ADIIS/DIIS @DF-RKS iter 58: -2935.33628173405077 -1.00568e+01 1.00967e-03 ADIIS/DIIS @DF-RKS iter 59: -2935.46552400101655 -1.29242e-01 5.91665e-04 ADIIS/DIIS @DF-RKS iter 60: -2935.50617918339367 -4.06552e-02 4.60976e-04 ADIIS/DIIS @DF-RKS iter 61: -2935.52794450313695 -2.17653e-02 3.66811e-04 ADIIS/DIIS @DF-RKS iter 62: -2935.54779134050386 -1.98468e-02 2.48765e-04 ADIIS/DIIS @DF-RKS iter 63: -2934.71734877925428 8.30443e-01 1.22124e-03 ADIIS/DIIS @DF-RKS iter 64: -2934.70761662911173 9.73215e-03 1.22850e-03 ADIIS/DIIS @DF-RKS iter 65: -2934.70811242726677 -4.95798e-04 1.22674e-03 ADIIS/DIIS @DF-RKS iter 66: -2935.56030293755248 -8.52191e-01 1.32944e-04 ADIIS/DIIS @DF-RKS iter 67: -2931.29933783935439 4.26097e+00 2.62007e-03 ADIIS/DIIS @DF-RKS iter 68: -2931.31375749023891 -1.44197e-02 2.61573e-03 ADIIS/DIIS @DF-RKS iter 69: -2934.61557257241839 -3.30182e+00 1.32172e-03 ADIIS/DIIS @DF-RKS iter 70: -2934.64450868168478 -2.89361e-02 1.28415e-03 ADIIS/DIIS @DF-RKS iter 71: -2934.66701623075915 -2.25075e-02 1.26564e-03 ADIIS/DIIS @DF-RKS iter 72: -2934.79965790585766 -1.32642e-01 1.17273e-03 ADIIS/DIIS @DF-RKS iter 73: -2934.68043949403454 1.19218e-01 1.24904e-03 ADIIS/DIIS @DF-RKS iter 74: -2934.68490194300011 -4.46245e-03 1.24018e-03 ADIIS/DIIS @DF-RKS iter 75: -2934.69920781017436 -1.43059e-02 1.22819e-03 ADIIS/DIIS @DF-RKS iter 76: -2934.71721943320972 -1.80116e-02 1.23106e-03 ADIIS/DIIS @DF-RKS iter 77: -2934.95250023689869 -2.35281e-01 1.56264e-03 ADIIS/DIIS @DF-RKS iter 78: -2935.42470636893631 -4.72206e-01 7.07711e-04 ADIIS/DIIS @DF-RKS iter 79: -2935.49504096714236 -7.03346e-02 5.03261e-04 ADIIS/DIIS @DF-RKS iter 80: -2935.53582537465536 -4.07844e-02 3.18756e-04 ADIIS/DIIS @DF-RKS iter 81: -2934.70486354986042 8.30962e-01 1.22801e-03 ADIIS/DIIS @DF-RKS iter 82: -2934.69681282233660 8.05073e-03 1.22722e-03 ADIIS/DIIS @DF-RKS iter 83: -2935.55967798665552 -8.62865e-01 1.36602e-04 ADIIS/DIIS @DF-RKS iter 84: -2934.60505570232590 9.54622e-01 1.32372e-03 ADIIS/DIIS @DF-RKS iter 85: -2934.60510787894555 -5.21766e-05 1.32117e-03 ADIIS/DIIS @DF-RKS iter 86: -2934.60566864370730 -5.60765e-04 1.32112e-03 ADIIS/DIIS @DF-RKS iter 87: -2934.60601371564690 -3.45072e-04 1.31913e-03 ADIIS/DIIS @DF-RKS iter 88: -2934.63708502771215 -3.10713e-02 1.29072e-03 ADIIS/DIIS @DF-RKS iter 89: -2934.62790999066965 9.17504e-03 1.29962e-03 ADIIS/DIIS @DF-RKS iter 90: -2934.80574812743816 -1.77838e-01 1.17379e-03 ADIIS/DIIS @DF-RKS iter 91: -2934.70841809189278 9.73300e-02 1.23025e-03 ADIIS/DIIS @DF-RKS iter 92: -2934.70380021506890 4.61788e-03 1.22854e-03 ADIIS/DIIS @DF-RKS iter 93: -2934.72803735042771 -2.42371e-02 1.21478e-03 ADIIS/DIIS @DF-RKS iter 94: -2931.46276534006029 3.26527e+00 2.86082e-03 ADIIS/DIIS @DF-RKS iter 95: -2935.37961960909570 -3.91685e+00 8.87248e-04 ADIIS/DIIS @DF-RKS iter 96: -2935.47610856155598 -9.64890e-02 5.44598e-04 ADIIS/DIIS @DF-RKS iter 97: -2935.52060758141761 -4.44990e-02 3.92733e-04 ADIIS/DIIS @DF-RKS iter 98: -2935.54010576960172 -1.94982e-02 2.95401e-04 ADIIS/DIIS @DF-RKS iter 99: -2935.55700282718681 -1.68971e-02 1.72819e-04 ADIIS/DIIS @DF-RKS iter 100: -2934.60811530585079 9.48888e-01 1.31977e-03 ADIIS/DIIS @DF-RKS iter 101: -2934.61265775728452 -4.54245e-03 1.31335e-03 ADIIS/DIIS @DF-RKS iter 102: -2934.61091435940762 1.74340e-03 1.31490e-03 ADIIS/DIIS @DF-RKS iter 103: -2934.61266900725332 -1.75465e-03 1.31355e-03 ADIIS/DIIS @DF-RKS iter 104: -2934.62353448747717 -1.08655e-02 1.30392e-03 ADIIS/DIIS @DF-RKS iter 105: -2934.61994235066504 3.59214e-03 1.30985e-03 ADIIS/DIIS @DF-RKS iter 106: -2934.69684817618372 -7.69058e-02 1.24991e-03 ADIIS/DIIS @DF-RKS iter 107: -2935.55831076463983 -8.61463e-01 1.56596e-04 ADIIS/DIIS @DF-RKS iter 108: -2935.56007536341531 -1.76460e-03 1.31320e-04 ADIIS/DIIS @DF-RKS iter 109: -2935.56255230330999 -2.47694e-03 1.06644e-04 ADIIS/DIIS @DF-RKS iter 110: -2934.76961012130960 7.92942e-01 1.22895e-03 ADIIS/DIIS @DF-RKS iter 111: -2934.76937519807689 2.34923e-04 1.20694e-03 ADIIS/DIIS @DF-RKS iter 112: -2934.82216058569793 -5.27854e-02 1.22088e-03 ADIIS/DIIS @DF-RKS iter 113: -2934.74384845525447 7.83121e-02 1.22785e-03 ADIIS/DIIS @DF-RKS iter 114: -2934.74362287827262 2.25577e-04 1.23063e-03 ADIIS/DIIS @DF-RKS iter 115: -2934.72990880268844 1.37141e-02 1.23677e-03 ADIIS/DIIS @DF-RKS iter 116: -2934.76013962821162 -3.02308e-02 1.22771e-03 ADIIS/DIIS @DF-RKS iter 117: -2934.79387844508028 -3.37388e-02 1.22936e-03 ADIIS/DIIS @DF-RKS iter 118: -2934.75938783416677 3.44906e-02 1.23343e-03 ADIIS/DIIS @DF-RKS iter 119: -2934.75166396125860 7.72387e-03 1.23535e-03 ADIIS/DIIS @DF-RKS iter 120: -2925.69793825505349 9.05373e+00 4.23592e-03 ADIIS/DIIS @DF-RKS iter 121: -2935.35777334091199 -9.65984e+00 9.59747e-04 ADIIS/DIIS @DF-RKS iter 122: -2935.48426274622580 -1.26489e-01 5.22862e-04 ADIIS/DIIS @DF-RKS iter 123: -2935.51670680852794 -3.24441e-02 4.11168e-04 ADIIS/DIIS @DF-RKS iter 124: -2935.53681030555254 -2.01035e-02 3.18358e-04 ADIIS/DIIS @DF-RKS iter 125: -2935.55497674410572 -1.81664e-02 1.85689e-04 ADIIS/DIIS @DF-RKS iter 126: -2934.65360041380882 9.01376e-01 1.27266e-03 ADIIS/DIIS @DF-RKS iter 127: -2934.67434578755274 -2.07454e-02 1.24352e-03 ADIIS/DIIS @DF-RKS iter 128: -2934.65669096376405 1.76548e-02 1.27239e-03 ADIIS/DIIS @DF-RKS iter 129: -2934.66777162112703 -1.10807e-02 1.26289e-03 ADIIS/DIIS @DF-RKS iter 130: -2934.67022144776593 -2.44983e-03 1.26083e-03 ADIIS/DIIS @DF-RKS iter 131: -2934.66014049516525 1.00810e-02 1.27024e-03 ADIIS/DIIS @DF-RKS iter 132: -2935.55957734596495 -8.99437e-01 1.40587e-04 ADIIS/DIIS @DF-RKS iter 133: -2934.62858335893816 9.30994e-01 1.29572e-03 ADIIS/DIIS @DF-RKS iter 134: -2934.70942900775026 -8.08456e-02 1.22826e-03 ADIIS/DIIS @DF-RKS iter 135: -2935.56101401194928 -8.51585e-01 1.18799e-04 ADIIS/DIIS @DF-RKS iter 136: -2934.74304901239202 8.17965e-01 1.21695e-03 ADIIS/DIIS @DF-RKS iter 137: -2934.73275734631625 1.02917e-02 1.22258e-03 ADIIS/DIIS @DF-RKS iter 138: -2934.70351032927965 2.92470e-02 1.22250e-03 ADIIS/DIIS @DF-RKS iter 139: -2934.72669151269201 -2.31812e-02 1.22485e-03 ADIIS/DIIS @DF-RKS iter 140: -2934.72693651849386 -2.45006e-04 1.22630e-03 ADIIS/DIIS @DF-RKS iter 141: -2934.73468552392114 -7.74901e-03 1.22197e-03 ADIIS/DIIS @DF-RKS iter 142: -2934.71345806313093 2.12275e-02 1.23590e-03 ADIIS/DIIS @DF-RKS iter 143: -2934.72879517412048 -1.53371e-02 1.23259e-03 ADIIS/DIIS @DF-RKS iter 144: -2934.74858739592401 -1.97922e-02 1.22386e-03 ADIIS/DIIS @DF-RKS iter 145: -2934.75625785578677 -7.67046e-03 1.22087e-03 ADIIS/DIIS @DF-RKS iter 146: -2917.78335677158748 1.69729e+01 5.56052e-03 ADIIS/DIIS @DF-RKS iter 147: -2935.25346303276956 -1.74701e+01 1.20681e-03 ADIIS/DIIS @DF-RKS iter 148: -2935.46756131104894 -2.14098e-01 5.71948e-04 ADIIS/DIIS @DF-RKS iter 149: -2935.50218956617255 -3.46283e-02 4.81796e-04 ADIIS/DIIS @DF-RKS iter 150: -2935.52485953869700 -2.26700e-02 3.75531e-04 ADIIS/DIIS @DF-RKS iter 151: -2935.55122277483997 -2.63632e-02 2.25466e-04 ADIIS/DIIS @DF-RKS iter 152: -2934.70988461692286 8.41338e-01 1.22364e-03 ADIIS/DIIS @DF-RKS iter 153: -2934.66840872515377 4.14759e-02 1.26899e-03 ADIIS/DIIS @DF-RKS iter 154: -2934.80457399930947 -1.36165e-01 1.16662e-03 ADIIS/DIIS @DF-RKS iter 155: -2934.73864126205581 6.59327e-02 1.21198e-03 ADIIS/DIIS @DF-RKS iter 156: -2934.74442361392357 -5.78235e-03 1.20699e-03 ADIIS/DIIS @DF-RKS iter 157: -2934.71646095340475 2.79627e-02 1.22717e-03 ADIIS/DIIS @DF-RKS iter 158: -2935.55418995914215 -8.37729e-01 1.88869e-04 ADIIS/DIIS @DF-RKS iter 159: -2934.71986286166884 8.34327e-01 1.21389e-03 ADIIS/DIIS @DF-RKS iter 160: -2935.55925846759555 -8.39396e-01 1.43550e-04 ADIIS/DIIS @DF-RKS iter 161: -2935.55956540163606 -3.06934e-04 1.34469e-04 ADIIS/DIIS @DF-RKS iter 162: -2935.56443220340861 -4.86680e-03 8.70348e-05 DIIS @DF-RKS iter 163: -2934.70962458128633 8.54808e-01 1.26306e-03 ADIIS/DIIS @DF-RKS iter 164: -2934.71137874166106 -1.75416e-03 1.27536e-03 ADIIS/DIIS @DF-RKS iter 165: -2934.70143227991866 9.94646e-03 1.27440e-03 ADIIS/DIIS @DF-RKS iter 166: -2934.71108680904717 -9.65453e-03 1.27272e-03 ADIIS/DIIS @DF-RKS iter 167: -2934.69484846205933 1.62383e-02 1.27872e-03 ADIIS/DIIS @DF-RKS iter 168: -2934.69407289482933 7.75567e-04 1.27878e-03 ADIIS/DIIS @DF-RKS iter 169: -2934.75012143687718 -5.60485e-02 1.24444e-03 ADIIS/DIIS @DF-RKS iter 170: -2934.84851716170715 -9.83957e-02 1.21431e-03 ADIIS/DIIS @DF-RKS iter 171: -2934.81631478754298 3.22024e-02 1.22842e-03 ADIIS/DIIS @DF-RKS iter 172: -2934.79161844510554 2.46963e-02 1.23150e-03 ADIIS/DIIS @DF-RKS iter 173: -2926.04557360735862 8.74604e+00 4.17702e-03 ADIIS/DIIS @DF-RKS iter 174: -2935.37259236110003 -9.32702e+00 9.32034e-04 ADIIS/DIIS @DF-RKS iter 175: -2935.48905568776718 -1.16463e-01 5.16522e-04 ADIIS/DIIS @DF-RKS iter 176: -2935.52679638186646 -3.77407e-02 3.68055e-04 ADIIS/DIIS @DF-RKS iter 177: -2935.54316429701112 -1.63679e-02 2.75438e-04 ADIIS/DIIS @DF-RKS iter 178: -2935.56032239528349 -1.71581e-02 1.29236e-04 ADIIS/DIIS @DF-RKS iter 179: -2934.61400336019551 9.46319e-01 1.31387e-03 ADIIS/DIIS @DF-RKS iter 180: -2934.63286150118211 -1.88581e-02 1.28990e-03 ADIIS/DIIS @DF-RKS iter 181: -2934.63261927590020 2.42225e-04 1.29456e-03 ADIIS/DIIS @DF-RKS iter 182: -2934.64040817210025 -7.78890e-03 1.28775e-03 ADIIS/DIIS @DF-RKS iter 183: -2934.62707782334610 1.33303e-02 1.30256e-03 ADIIS/DIIS @DF-RKS iter 184: -2934.61952439954075 7.55342e-03 1.30988e-03 ADIIS/DIIS @DF-RKS iter 185: -2934.70980373473685 -9.02793e-02 1.24150e-03 ADIIS/DIIS @DF-RKS iter 186: -2934.67631901769937 3.34847e-02 1.26100e-03 ADIIS/DIIS @DF-RKS iter 187: -2934.68242495292679 -6.10594e-03 1.25703e-03 ADIIS/DIIS @DF-RKS iter 188: -2934.68762147448115 -5.19652e-03 1.25112e-03 ADIIS/DIIS @DF-RKS iter 189: -2925.92547817302511 8.76214e+00 4.15447e-03 ADIIS/DIIS @DF-RKS iter 190: -2935.31772735888126 -9.39225e+00 1.07328e-03 ADIIS/DIIS @DF-RKS iter 191: -2935.44396005874978 -1.26233e-01 6.55931e-04 ADIIS/DIIS @DF-RKS iter 192: -2935.49564115215117 -5.16811e-02 4.99024e-04 ADIIS/DIIS @DF-RKS iter 193: -2935.53353269902664 -3.78915e-02 3.39649e-04 ADIIS/DIIS @DF-RKS iter 194: -2935.54757308370745 -1.40404e-02 2.55305e-04 ADIIS/DIIS @DF-RKS iter 195: -2934.61859332462700 9.28980e-01 1.30533e-03 ADIIS/DIIS @DF-RKS iter 196: -2934.62021693054066 -1.62361e-03 1.30375e-03 ADIIS/DIIS @DF-RKS iter 197: -2934.62146859107770 -1.25166e-03 1.30323e-03 ADIIS/DIIS @DF-RKS iter 198: -2934.62050088801016 9.67703e-04 1.30409e-03 ADIIS/DIIS @DF-RKS iter 199: -2934.62644757534781 -5.94669e-03 1.29794e-03 ADIIS/DIIS @DF-RKS iter 200: -2934.61914842861006 7.29915e-03 1.30907e-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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137175986} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 12 September 2024 06:30PM Process ID: 62 Host: openff-qca-qm-jw-phos-659c487567-xrq9n PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.2275248857060275, 6.303001243871539, -3.4290986676748356, -0.26526248710249817, 7.2022221098486385, -3.410990818549023, -0.7170220009774907, 9.719052447988648, -3.3471777609309914, -3.1614195727495242, 10.479092632194066, -3.333327136775035, -5.280363094163418, 9.06045222854682, -3.374067516190308, -4.699613596205645, 6.592773248313813, -3.436441951863538, -2.299432734487366, 5.534321492846198, -3.4588973912646646, -2.4374247283070067, 2.9436956361666473, -3.5276398075490296, -4.875438372227543, 2.439402311338018, -3.5459823468342577, -6.325299296959671, 4.585625548570915, -3.492776758119292, -9.085019243937657, 4.681235950851805, -3.5024241601323896, -9.593860967339877, 6.427535491609368, -4.55949740244139, -10.271105539414826, 4.606299025639352, -0.883975930197281, -10.362725024725194, 7.026362584957228, 0.2369365147524986, -10.680423504019084, 7.236193229740596, 3.3468730417207198, -10.702764414770412, 10.077684874200289, 3.8413672172764723, -8.367130679611945, 5.876207618195295, 4.410185638050971, -13.19032591219842, 5.927373986293814, 3.909602414035836, -9.226925478643535, 3.3291229837907794, 0.3707665852370336, -12.866420691820643, 3.5354793729283025, -1.4648949992601101, -14.430979280429634, 5.476146849991827, -2.49901653352265, -13.826526154731818, 2.7629993062693377, 0.19510925450468847, -12.285067073356789, 1.6095055183743618, -3.5295421684880157, -11.70508180292896, -1.00728786994462, -2.4848615141756643, -11.188003282846962, -2.65883573664758, -4.528158699535196, -10.49335411521174, -5.612182785024552, -3.9187891205494214, -7.5226295763185895, -5.237138280646338, -3.146109001450362, -5.399689448730368, -7.3027155709785045, -2.2649861788622285, -3.008079588682923, -5.377336175847948, -1.8700483320660277, -3.2225074931441435, -3.3893725923672062, -0.087186452445171, -0.7728839358002936, -1.8805203337943412, -0.06942541884873861, -0.47025684738010753, -1.0082505737153526, -1.9267285141911172, 1.4992959821207592, -3.4405735931675916, 0.7575037461003259, 3.7369896848199082, -2.3350919552965226, -0.2717777861935814, 1.4361979124242306, -5.419976512490863, 0.16389021666154804, 1.4724025009378432, -3.081371809275347, 3.6010565465247932, 3.8539725723785097, -3.529310299671536, 4.732546845157335, 0.0758457484062387, -4.344068469681252, 4.470353898253283, 0.6659253444050093, -0.3264713876079624, 3.8420273135703664, 2.285110561588507, 1.0353766656700356, 3.731160603077053, -0.5888702955900197, 0.2582082305897525, 6.334764682249709, 0.8577716397506896, 1.0099107522108364, 8.28219419243635, -0.24577266844116183, 1.5618851716781426, 10.595565874864397, -2.8535982465649963, 1.3234817511147792, 10.854674503061078, -4.306937763571577, 0.5400824033242533, 8.800758887475789, -7.035908829728528, 0.290977250967746, 9.049442994330256, -8.409097617397805, -0.49382865351749483, 6.952398377098745, -8.123826391175978, 0.7948101861193729, 11.070697503613145, -3.106051172223169, 0.012230246849149414, 6.529918259685361, -1.017422680612044, 0.13892715097269184, 1.7562352108342745, -4.80749657898814, -9.009671112753809, -4.477740939911643, -6.162331073646417, -8.394216206953224, 0.264651715285643, -10.619760354445857, -7.081805442563547, -6.365 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-17 11:11 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	208	71	0	39	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18430	120	31	159	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 90 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175788, 137175789, 137175797, 137175800, 137175802, 137175805, 137175807, 137175821, 137175826, 137175829, 137175830, 137175836, 137175839, 137175840, 137175919, 137175920, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175997, 137176003, 137176004, 137176008, 137176009, 137176011, 137176012, 137176031, 137176032, 137176033, 137176038, 137176040, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176068, 137176070, 137176071, 137176073, 137176075, 137176076, 137176077, 137176079, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176098, 137176100, 137176101, 137176106, 137176107, 137176110, 137176118, 137176119, 137176125, 137176127, 137176128, 137176130, 137176131, 137176132, 137176135, 137176137, 137176140, 137176143, 137176145, 137176147, 137176150, 137176153, 137176154, 137176155, 138326964, 138326965} ------------------------------------- ------------------------------------- count : 23 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175495, 137175510, 137175673, 137175764, 137175940, 137190303, 137230744, 137589884, 137706489, 137724592, 137868191, 137937470, 138112638, 138120574, 138121478, 138252264, 138282251, 138306029, 138306030, 138329292, 138332179, 138334340, 138375809} ------------------------------------- ------------------------------------- count : 8 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175791, 137175923, 137175928, 137175929, 137175937, 137176013, 137176039, 137176044} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 17 September 2024 10:53AM Process ID: 618 Host: openff-qca-qm-jw-phos-dc7495cbc-w57hv PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.646768315694272, -9.064238402901632, -0.1832516800714062, -6.238185878961206, -8.622615375404177, 0.6702369928370463, -4.468654788273763, -10.459176213626648, 0.5534620437568237, -2.1237417459279007, -9.879957674062839, 1.4075450972441839, -1.284136616475243, -7.718009008634546, 2.392663417461997, -3.1037715340060132, -5.923328913111819, 2.49710140096313, -5.603831450324545, -6.24051983811597, 1.648332833790224, -6.993697770618341, -4.066415270091531, 1.9701616927625796, -5.386287201188495, -2.4494838628461957, 3.01669406663607, -3.0074690614995925, -3.5000846981188127, 3.412205578174217, -0.7222555269032185, -2.1782975697416838, 4.399469512239062, 0.30314550139284374, -3.54436082510219, 5.568602372699355, 1.0065266278102885, -1.1974864576675348, 2.2881933488549326, 2.7198236105468734, -3.0321098673038285, 1.3217362843808824, -0.22704355735882334, -0.5050027089992764, 0.7582017529397193, 2.2844807756396324, 1.0522239455826272, 3.6574716918240813, 4.1062885313582385, 0.12672457179285085, 5.320496479849666, 6.952641037190591, 2.0605583857258902, 5.731169849749557, 8.703684702434087, 0.13963239963445673, 7.0232590277599085, 6.004708721710272, 4.254237776391998, 7.388243049829307, 7.606143473112959, 2.784212108333494, 2.981177837228304, 3.125080345093846, 2.392577653435458, 2.310958636262298, -0.05257677095566032, 2.154534222257718, 5.055137685311678, -1.741115788032486, 3.9183070407576808, 3.4993502171478172, -3.896530347975712, 4.674836527459263, 4.945905553462608, -6.253466927871079, 6.136137411169699, 3.4096828647423822, -8.329225957546024, 3.7302169469386417, 3.5461089343176284, -11.420798650532914, 3.3678044731333405, 3.907799790502777, -11.307141920078989, 0.23370573574942527, 4.5016186512488305, -10.426823382574291, -0.436491748665743, 6.9400750395874535, -12.785591644478107, 3.6068807840749693, 1.4191793908955126, -12.412109617153535, 4.6358701577244075, 6.2673369350115555, -5.454623710610028, 6.453301219815261, 0.6866891127171498, -7.127148446924616, 8.320258135588105, 4.991299852097814, 0.5822996766146601, 3.035404918008447, 6.804133729745169, -1.5681301681845554, -0.0866883559539917, 5.76493897573801, -9.133117077001573, -10.870187566659556, -0.5366251166940539, -9.969167053400266, -7.7178784541038405, 0.11956454834228698, -0.7420268801190224, -11.40529394318614, 1.2706356151768536, -5.83010296952933, -0.5135993462202892, 3.5253958497624076, 1.8219794778745115, -4.630479125703325, 1.2328969248101218, -2.3572134373837206, 2.984227718753933, 1.752670262901218, -0.6267841521057049, 5.578636475800748, 2.955708187876216, -10.464937989652054, -2.5103543827509394, 7.062514372106007, -11.623467230626884, 0.39628918514184897, 8.421505659953489, -8.48188612697725, 0.21312876629182148, 7.27143417747079], 'id': 122268029, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpjr9hk6f1_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-w57hv *** at Tue Sep 17 10:53:58 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.646768315694 -9.064238402902 -0.183251680071 14.003074004430 C -6.238185878961 -8.622615375404 0.670236992837 12.000000000000 N -4.468654788274 -10.459176213627 0.553462043757 14.003074004430 C -2.123741745928 -9.879957674063 1.407545097244 12.000000000000 N -1.284136616475 -7.718009008635 2.392663417462 14.003074004430 C -3.103771534006 -5.923328913112 2.497101400963 12.000000000000 C -5.603831450325 -6.240519838116 1.648332833790 12.000000000000 N -6.993697770618 -4.066415270092 1.970161692763 14.003074004430 C -5.386287201188 -2.449483862846 3.016694066636 12.000000000000 N -3.007469061500 -3.500084698119 3.412205578174 14.003074004430 C -0.722255526903 -2.178297569742 4.399469512239 12.000000000000 H 0.303145501393 -3.544360825102 5.568602372699 1.007825032230 C 1.006526627810 -1.197486457668 2.288193348855 12.000000000000 O 2.719823610547 -3.032109867304 1.321736284381 15.994914619570 H -0.227043557359 -0.505002708999 0.758201752940 1.007825032230 C 2.284480775640 1.052223945583 3.657471691824 12.000000000000 O 4.106288531358 0.126724571793 5.320496479850 15.994914619570 P 6.952641037191 2.060558385726 5.731169849750 30.973761998420 O 8.703684702434 0.139632399634 7.023259027760 15.994914619570 O 6.004708721710 4.254237776392 7.388243049829 15.994914619570 O 7.606143473113 2.784212108333 2.981177837228 15.994914619570 H 3.125080345094 2.392577653435 2.310958636262 1.007825032230 C -0.052576770956 2.154534222258 5.055137685312 12.000000000000 C -1.741115788032 3.918307040758 3.499350217148 12.000000000000 O -3.896530347976 4.674836527459 4.945905553463 15.994914619570 P -6.253466927871 6.136137411170 3.409682864742 30.973761998420 O -8.329225957546 3.730216946939 3.546108934318 15.994914619570 P -11.420798650533 3.367804473133 3.907799790503 30.973761998420 O -11.307141920079 0.233705735749 4.501618651249 15.994914619570 C -10.426823382574 -0.436491748666 6.940075039587 12.000000000000 O -12.785591644478 3.606880784075 1.419179390896 15.994914619570 O -12.412109617154 4.635870157724 6.267336935012 15.994914619570 O -5.454623710610 6.453301219815 0.686689112717 15.994914619570 O -7.127148446925 8.320258135588 4.991299852098 15.994914619570 H 0.582299676615 3.035404918008 6.804133729745 1.007825032230 O -1.568130168185 -0.086688355954 5.764938975738 15.994914619570 H -9.133117077002 -10.870187566660 -0.536625116694 1.007825032230 H -9.969167053400 -7.717878454104 0.119564548342 1.007825032230 H -0.742026880119 -11.405293943186 1.270635615177 1.007825032230 H -5.830102969529 -0.513599346220 3.525395849762 1.007825032230 H 1.821979477875 -4.630479125703 1.232896924810 1.007825032230 H -2.357213437384 2.984227718754 1.752670262901 1.007825032230 H -0.626784152106 5.578636475801 2.955708187876 1.007825032230 H -10.464937989652 -2.510354382751 7.062514372106 1.007825032230 H -11.623467230627 0.396289185142 8.421505659953 1.007825032230 H -8.481886126977 0.213128766292 7.271434177471 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00293 B = 0.00181 C = 0.00150 [cm^-1] Rotational constants: A = 87.91537 B = 54.30362 C = 45.03585 [MHz] Nuclear repulsion = 4155.329632558075900 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of Cartesian functions: 520 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 937825 Total Blocks = 6555 Max Points = 256 Max Functions = 317 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 3.477 GiB; user supplied 18.538 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 18982 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.8837 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 923 Number of basis functions: 2847 Number of Cartesian functions: 3398 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 5.462 [GiB]. Minimum eigenvalue in the overlap matrix is 8.6966186445E-04. Reciprocal condition number of the overlap matrix is 1.2293735680E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 488 488 ------------------------- Total 488 488 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2702.94354433723811 -2.70294e+03 0.00000e+00 @DF-RKS iter 1: -2701.21629128008317 1.72725e+00 4.76664e-03 ADIIS/DIIS @DF-RKS iter 2: -2683.95734800068203 1.72589e+01 9.01607e-03 ADIIS/DIIS @DF-RKS iter 3: -2658.55733583348774 2.54000e+01 1.11135e-02 ADIIS/DIIS @DF-RKS iter 4: -2703.22626323433406 -4.46689e+01 1.90465e-03 ADIIS/DIIS @DF-RKS iter 5: -2703.51086808296077 -2.84605e-01 1.07381e-03 ADIIS/DIIS @DF-RKS iter 6: -2703.61754578093769 -1.06678e-01 6.43490e-04 ADIIS/DIIS @DF-RKS iter 7: -2703.65530375813387 -3.77580e-02 4.39987e-04 ADIIS/DIIS @DF-RKS iter 8: -2703.67895353424183 -2.36498e-02 1.44459e-04 ADIIS/DIIS @DF-RKS iter 9: -2703.68082070294076 -1.86717e-03 6.79170e-05 DIIS @DF-RKS iter 10: -2703.68133502872070 -5.14326e-04 2.29299e-05 DIIS @DF-RKS iter 11: -2703.68138883120719 -5.38025e-05 6.47795e-06 DIIS @DF-RKS iter 12: -2703.68139297366997 -4.14246e-06 2.64770e-06 DIIS @DF-RKS iter 13: -2703.68139389553926 -9.21869e-07 8.51105e-07 DIIS @DF-RKS iter 14: -2703.68139424357878 -3.48040e-07 3.47607e-07 DIIS @DF-RKS iter 15: -2703.68139456852487 -3.24946e-07 1.90195e-07 DIIS @DF-RKS iter 16: -2703.68139489426176 -3.25737e-07 1.93911e-07 DIIS @DF-RKS iter 17: -2703.68139517328200 -2.79020e-07 1.96366e-07 DIIS @DF-RKS iter 18: -2703.68139506153238 1.11750e-07 1.90161e-07 DIIS @DF-RKS iter 19: -2703.68139434682598 7.14706e-07 1.85581e-07 DIIS @DF-RKS iter 20: -2703.68139257270150 1.77412e-06 5.14440e-07 DIIS @DF-RKS iter 21: -2703.68139290115732 -3.28456e-07 4.19184e-07 DIIS @DF-RKS iter 22: -2703.68139164785316 1.25330e-06 1.12287e-06 DIIS @DF-RKS iter 23: -2703.68139173805957 -9.02064e-08 1.01439e-06 DIIS @DF-RKS iter 24: -2703.68139211719654 -3.79137e-07 6.33074e-07 DIIS @DF-RKS iter 25: -2703.68139061939610 1.49780e-06 1.63217e-06 DIIS @DF-RKS iter 26: -2703.68139122866069 -6.09265e-07 3.83047e-07 DIIS @DF-RKS iter 27: -2703.68139050840364 7.20257e-07 6.05471e-07 DIIS @DF-RKS iter 28: -2703.68138848509125 2.02331e-06 2.12366e-06 DIIS @DF-RKS iter 29: -2703.68138985051610 -1.36542e-06 1.40728e-06 DIIS @DF-RKS iter 30: -2703.68139081994468 -9.69429e-07 6.38660e-07 DIIS @DF-RKS iter 31: -2703.68139131366843 -4.93724e-07 3.22633e-07 DIIS @DF-RKS iter 32: -2703.68139139365667 -7.99882e-08 3.27175e-07 DIIS @DF-RKS iter 33: -2703.68139132513625 6.85204e-08 3.23890e-07 DIIS @DF-RKS iter 34: -2703.68139070032066 6.24816e-07 3.99202e-07 DIIS @DF-RKS iter 35: -2703.68138947471653 1.22560e-06 9.86871e-07 DIIS @DF-RKS iter 36: -2703.68139115757003 -1.68285e-06 3.50334e-07 DIIS @DF-RKS iter 37: -2703.68139094688877 2.10681e-07 4.79884e-07 DIIS @DF-RKS iter 38: -2703.68139143380404 -4.86915e-07 6.09211e-07 DIIS @DF-RKS iter 39: -2703.68139001188774 1.42192e-06 8.03224e-07 DIIS @DF-RKS iter 40: -2703.68139061065267 -5.98765e-07 5.25145e-07 DIIS @DF-RKS iter 41: -2703.68138998028007 6.30373e-07 8.11182e-07 DIIS @DF-RKS iter 42: -2703.68139012878783 -1.48508e-07 7.14357e-07 DIIS @DF-RKS iter 43: -2703.68139038032223 -2.51534e-07 5.83502e-07 DIIS @DF-RKS iter 44: -2703.68139043785641 -5.75342e-08 5.48312e-07 DIIS @DF-RKS iter 45: -2703.68139027015877 1.67698e-07 6.13686e-07 DIIS @DF-RKS iter 46: -2703.68139215442716 -1.88427e-06 1.06067e-06 DIIS @DF-RKS iter 47: -2703.68139007100262 2.08342e-06 6.81696e-07 DIIS @DF-RKS iter 48: -2703.68139180545541 -1.73445e-06 6.19248e-07 DIIS @DF-RKS iter 49: -2703.68139210792697 -3.02472e-07 8.58857e-07 DIIS @DF-RKS iter 50: -2703.68139290324098 -7.95314e-07 1.47631e-06 DIIS @DF-RKS iter 51: -2703.68139216978716 7.33454e-07 7.71687e-07 DIIS @DF-RKS iter 52: -2703.68139404141812 -1.87163e-06 2.99161e-06 DIIS @DF-RKS iter 53: -2703.68139202012298 2.02130e-06 1.07856e-06 DIIS @DF-RKS iter 54: -2703.68139236002207 -3.39899e-07 1.87017e-06 DIIS @DF-RKS iter 55: -2703.68139242019515 -6.01731e-08 2.48450e-06 DIIS @DF-RKS iter 56: -2703.68139238387948 3.63157e-08 2.53625e-06 DIIS @DF-RKS iter 57: -2703.68139235908802 2.47915e-08 7.16304e-07 DIIS @DF-RKS iter 58: -2703.68139073259272 1.62650e-06 3.91367e-07 DIIS @DF-RKS iter 59: -2703.68139012346955 6.09123e-07 7.69543e-07 DIIS @DF-RKS iter 60: -2703.68138997437018 1.49099e-07 8.10419e-07 DIIS @DF-RKS iter 61: -2703.68139276410557 -2.78974e-06 1.57691e-06 DIIS @DF-RKS iter 62: -2703.68139301216706 -2.48061e-07 1.85765e-06 DIIS @DF-RKS iter 63: -2703.68139261330361 3.98863e-07 1.40873e-06 DIIS @DF-RKS iter 64: -2703.68139155375729 1.05955e-06 7.12479e-07 DIIS @DF-RKS iter 65: -2703.68139187650468 -3.22747e-07 9.77209e-07 DIIS @DF-RKS iter 66: -2703.68139226925405 -3.92749e-07 1.40111e-06 DIIS @DF-RKS iter 67: -2703.68139259576037 -3.26506e-07 1.74641e-06 DIIS @DF-RKS iter 68: -2703.68139273858696 -1.42827e-07 1.94844e-06 DIIS @DF-RKS iter 69: -2703.68139298775668 -2.49170e-07 2.36581e-06 DIIS @DF-RKS iter 70: -2703.68139225407185 7.33685e-07 1.83210e-06 DIIS @DF-RKS iter 71: -2703.68139023399817 2.02007e-06 9.06615e-07 DIIS @DF-RKS iter 72: -2703.68139066527010 -4.31272e-07 8.82107e-07 DIIS @DF-RKS iter 73: -2703.68138954641472 1.11886e-06 9.71726e-07 DIIS @DF-RKS iter 74: -2703.68139175837405 -2.21196e-06 1.20019e-06 DIIS @DF-RKS iter 75: -2703.68139250908462 -7.50711e-07 1.96432e-06 DIIS @DF-RKS iter 76: -2703.68139304796568 -5.38881e-07 5.12768e-06 DIIS @DF-RKS iter 77: -2703.68139347841134 -4.30446e-07 3.55675e-06 DIIS @DF-RKS iter 78: -2703.68138770753421 5.77088e-06 8.78369e-06 DIIS @DF-RKS iter 79: -2703.68139027663574 -2.56910e-06 7.52189e-06 DIIS @DF-RKS iter 80: -2703.68139260762882 -2.33099e-06 2.16237e-06 DIIS @DF-RKS iter 81: -2703.68139269560743 -8.79786e-08 2.29772e-06 DIIS @DF-RKS iter 82: -2703.68138930636860 3.38924e-06 1.07046e-06 DIIS @DF-RKS iter 83: -2703.68138672833993 2.57803e-06 1.81103e-06 DIIS @DF-RKS iter 84: -2703.68138999548455 -3.26714e-06 8.28549e-07 DIIS @DF-RKS iter 85: -2703.68139104770216 -1.05222e-06 8.29120e-07 DIIS @DF-RKS iter 86: -2703.68139047180603 5.75896e-07 7.84361e-07 DIIS @DF-RKS iter 87: -2703.68138972842189 7.43384e-07 9.21563e-07 DIIS @DF-RKS iter 88: -2703.68138873597445 9.92447e-07 1.28691e-06 DIIS @DF-RKS iter 89: -2703.68138883161191 -9.56375e-08 1.27443e-06 DIIS @DF-RKS iter 90: -2703.68139023642334 -1.40481e-06 8.02888e-07 DIIS @DF-RKS iter 91: -2703.68139114408132 -9.07658e-07 7.30647e-07 DIIS @DF-RKS iter 92: -2703.68139369848905 -2.55441e-06 3.36506e-06 DIIS @DF-RKS iter 93: -2703.68139197031405 1.72817e-06 1.28156e-06 DIIS @DF-RKS iter 94: -2703.68139237529704 -4.04983e-07 1.77583e-06 DIIS @DF-RKS iter 95: -2703.68139250111108 -1.25814e-07 1.95062e-06 DIIS @DF-RKS iter 96: -2703.68139107253819 1.42857e-06 5.49380e-07 DIIS @DF-RKS iter 97: -2703.68139172742895 -6.54891e-07 9.64883e-07 DIIS @DF-RKS iter 98: -2703.68139183190260 -1.04474e-07 1.01256e-06 DIIS @DF-RKS iter 99: -2703.68139182229970 9.60290e-09 1.00419e-06 DIIS @DF-RKS iter 100: -2703.68138985919359 1.96311e-06 8.81015e-07 DIIS @DF-RKS iter 101: -2703.68138289819581 6.96100e-06 2.56641e-06 DIIS @DF-RKS iter 102: -2703.68139140826361 -8.51007e-06 6.89827e-07 DIIS @DF-RKS iter 103: -2703.68139139372852 1.45351e-08 6.58181e-07 DIIS @DF-RKS iter 104: -2703.68139150192019 -1.08192e-07 6.67894e-07 DIIS @DF-RKS iter 105: -2703.68139152913272 -2.72125e-08 6.73032e-07 DIIS @DF-RKS iter 106: -2703.68139117452301 3.54610e-07 5.55094e-07 DIIS @DF-RKS iter 107: -2703.68139089622309 2.78300e-07 5.22856e-07 DIIS @DF-RKS iter 108: -2703.68139084048107 5.57420e-08 5.07495e-07 DIIS @DF-RKS iter 109: -2703.68139051732032 3.23161e-07 5.15957e-07 DIIS @DF-RKS iter 110: -2703.68138971580265 8.01518e-07 7.53142e-07 DIIS @DF-RKS iter 111: -2703.68138960012720 1.15675e-07 8.00564e-07 DIIS @DF-RKS iter 112: -2703.68139059260329 -9.92476e-07 5.31545e-07 DIIS @DF-RKS iter 113: -2703.68139056223845 3.03648e-08 5.21886e-07 DIIS @DF-RKS iter 114: -2703.68139028493306 2.77305e-07 6.59471e-07 DIIS @DF-RKS iter 115: -2703.68139011340327 1.71530e-07 7.21899e-07 DIIS @DF-RKS iter 116: -2703.68138854843619 1.56497e-06 1.25153e-06 DIIS @DF-RKS iter 117: -2703.68138822520041 3.23236e-07 1.34387e-06 DIIS @DF-RKS iter 118: -2703.68138947217312 -1.24697e-06 8.98959e-07 DIIS @DF-RKS iter 119: -2703.68139249330579 -3.02113e-06 1.25199e-06 DIIS @DF-RKS iter 120: -2703.68139008149092 2.41181e-06 7.90294e-07 DIIS @DF-RKS iter 121: -2703.68139030783823 -2.26347e-07 6.25337e-07 DIIS @DF-RKS iter 122: -2703.68139060818157 -3.00343e-07 5.42976e-07 DIIS @DF-RKS iter 123: -2703.68139062428872 -1.61072e-08 5.51344e-07 DIIS @DF-RKS iter 124: -2703.68139073146040 -1.07172e-07 5.54130e-07 DIIS @DF-RKS iter 125: -2703.68139069894323 3.25172e-08 5.64111e-07 DIIS @DF-RKS iter 126: -2703.68139002739645 6.71547e-07 8.21113e-07 DIIS @DF-RKS iter 127: -2703.68139051592789 -4.88531e-07 6.62312e-07 DIIS @DF-RKS iter 128: -2703.68139097918356 -4.63256e-07 6.52994e-07 DIIS @DF-RKS iter 129: -2703.68139100490316 -2.57196e-08 6.82462e-07 DIIS @DF-RKS iter 130: -2703.68139160231203 -5.97409e-07 5.73333e-07 DIIS @DF-RKS iter 131: -2703.68139194972036 -3.47408e-07 7.07799e-07 DIIS @DF-RKS iter 132: -2703.68139192503122 2.46891e-08 6.86285e-07 DIIS @DF-RKS iter 133: -2703.68139171407302 2.10958e-07 6.06560e-07 DIIS @DF-RKS iter 134: -2703.68139173159716 -1.75241e-08 6.40617e-07 DIIS @DF-RKS iter 135: -2703.68139205214402 -3.20547e-07 8.89996e-07 DIIS @DF-RKS iter 136: -2703.68139240310302 -3.50959e-07 1.20682e-06 DIIS @DF-RKS iter 137: -2703.68139073190650 1.67120e-06 1.03417e-06 DIIS @DF-RKS iter 138: -2703.68138873768567 1.99422e-06 1.81780e-06 DIIS @DF-RKS iter 139: -2703.68139105335194 -2.31567e-06 5.96418e-07 DIIS @DF-RKS iter 140: -2703.68139102523901 2.81129e-08 6.15713e-07 DIIS @DF-RKS iter 141: -2703.68139091320791 1.12031e-07 6.40672e-07 DIIS @DF-RKS iter 142: -2703.68139080866968 1.04538e-07 6.30067e-07 DIIS @DF-RKS iter 143: -2703.68139080966967 -9.99989e-10 6.12329e-07 DIIS @DF-RKS iter 144: -2703.68139077638671 3.32830e-08 6.13975e-07 DIIS @DF-RKS iter 145: -2703.68139106098761 -2.84601e-07 6.12835e-07 DIIS @DF-RKS iter 146: -2703.68139101016686 5.08207e-08 6.53901e-07 DIIS @DF-RKS iter 147: -2703.68139079696357 2.13203e-07 3.37482e-07 DIIS @DF-RKS iter 148: -2703.68139099511200 -1.98148e-07 3.04687e-07 DIIS @DF-RKS iter 149: -2703.68139374225757 -2.74715e-06 1.81887e-06 DIIS @DF-RKS iter 150: -2703.68139384447477 -1.02217e-07 1.77335e-06 DIIS @DF-RKS iter 151: -2703.68139258954443 1.25493e-06 1.09662e-06 DIIS @DF-RKS iter 152: -2703.68137319780681 1.93917e-05 1.28353e-05 DIIS @DF-RKS iter 153: -2703.68135568033949 1.75175e-05 6.35014e-06 DIIS @DF-RKS iter 154: -2703.68139203697910 -3.63566e-05 1.14761e-06 DIIS @DF-RKS iter 155: -2703.68139177112562 2.65853e-07 8.74875e-07 DIIS @DF-RKS iter 156: -2703.68139195175900 -1.80633e-07 9.88525e-07 DIIS @DF-RKS iter 157: -2703.68139200292944 -5.11704e-08 9.97948e-07 DIIS @DF-RKS iter 158: -2703.68139232097928 -3.18050e-07 1.26899e-06 DIIS @DF-RKS iter 159: -2703.68139209069795 2.30281e-07 1.09452e-06 DIIS @DF-RKS iter 160: -2703.68139128422263 8.06475e-07 6.34810e-07 DIIS @DF-RKS iter 161: -2703.68139101383395 2.70389e-07 5.69813e-07 DIIS @DF-RKS iter 162: -2703.68139100905364 4.78030e-09 5.69541e-07 DIIS @DF-RKS iter 163: -2703.68139123922992 -2.30176e-07 6.24567e-07 DIIS @DF-RKS iter 164: -2703.68139090506884 3.34161e-07 8.16376e-07 DIIS @DF-RKS iter 165: -2703.68139102849045 -1.23422e-07 8.64175e-07 DIIS @DF-RKS iter 166: -2703.68139120579190 -1.77301e-07 9.36793e-07 DIIS @DF-RKS iter 167: -2703.68139130140662 -9.56147e-08 1.14093e-06 DIIS @DF-RKS iter 168: -2703.68138655452185 4.74688e-06 9.22001e-06 DIIS @DF-RKS iter 169: -2703.68138976962882 -3.21511e-06 8.53029e-07 DIIS @DF-RKS iter 170: -2703.68138018595164 9.58368e-06 3.16148e-06 DIIS @DF-RKS iter 171: -2703.68139176353225 -1.15776e-05 8.97657e-07 DIIS @DF-RKS iter 172: -2703.68139165594357 1.07589e-07 8.08018e-07 DIIS @DF-RKS iter 173: -2703.68139161651970 3.94239e-08 7.79424e-07 DIIS @DF-RKS iter 174: -2703.68139161180807 4.71164e-09 7.75447e-07 DIIS @DF-RKS iter 175: -2703.68139159016073 2.16473e-08 7.70197e-07 DIIS @DF-RKS iter 176: -2703.68139159243947 -2.27874e-09 7.72530e-07 DIIS @DF-RKS iter 177: -2703.68139166581705 -7.33776e-08 8.10118e-07 DIIS @DF-RKS iter 178: -2703.68139175271244 -8.68954e-08 8.59808e-07 DIIS @DF-RKS iter 179: -2703.68139092988440 8.22828e-07 4.67907e-07 DIIS @DF-RKS iter 180: -2703.68139101826637 -8.83820e-08 4.82465e-07 DIIS @DF-RKS iter 181: -2703.68138823919026 2.77908e-06 1.59985e-06 DIIS @DF-RKS iter 182: -2703.68139124433765 -3.00515e-06 3.92554e-07 DIIS @DF-RKS iter 183: -2703.68139138556307 -1.41225e-07 3.82254e-07 DIIS @DF-RKS iter 184: -2703.68139106049512 3.25068e-07 3.99200e-07 DIIS @DF-RKS iter 185: -2703.68139080057699 2.59918e-07 4.43787e-07 DIIS @DF-RKS iter 186: -2703.68139016119221 6.39385e-07 6.90013e-07 DIIS @DF-RKS iter 187: -2703.68139062068440 -4.59492e-07 5.76966e-07 DIIS @DF-RKS iter 188: -2703.68139056996824 5.07162e-08 5.88262e-07 DIIS @DF-RKS iter 189: -2703.68139058834004 -1.83718e-08 5.26379e-07 DIIS @DF-RKS iter 190: -2703.68139035076956 2.37570e-07 5.23125e-07 DIIS @DF-RKS iter 191: -2703.68138918627074 1.16450e-06 1.05441e-06 DIIS @DF-RKS iter 192: -2703.68139126899496 -2.08272e-06 3.78219e-07 DIIS @DF-RKS iter 193: -2703.68139081899926 4.49996e-07 3.89365e-07 DIIS @DF-RKS iter 194: -2703.68139154597884 -7.26980e-07 4.39274e-07 DIIS @DF-RKS iter 195: -2703.68139125709195 2.88887e-07 3.68190e-07 DIIS @DF-RKS iter 196: -2703.68139126327060 -6.17865e-09 3.93242e-07 DIIS @DF-RKS iter 197: -2703.68139046368879 7.99582e-07 5.98634e-07 DIIS @DF-RKS iter 198: -2703.68139030546354 1.58225e-07 6.67354e-07 DIIS @DF-RKS iter 199: -2703.68139033269699 -2.72335e-08 6.59757e-07 DIIS @DF-RKS iter 200: -2703.68139011752146 2.15176e-07 7.75257e-07 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176200} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 17 September 2024 10:32AM Process ID: 228 Host: openff-qca-qm-jw-phos-dc7495cbc-w57hv PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.025174800120876, -8.249917407815152, -2.2011568004578104, -6.192839869480356, -7.887502055905044, -0.3802214583986313, -5.479526832153506, -9.89426373199588, 1.0084099942837195, -3.7039768335685896, -9.43751331505648, 2.8059945892349627, -2.511348362229132, -7.300786621831889, 3.3777728415831256, -3.2226968555042195, -5.3294700221880715, 1.9201891587286293, -5.111467274366176, -5.507125207103034, 0.042399336910435625, -5.529370969057588, -3.193005964152443, -1.0814481793508002, -3.912955748897227, -1.6794142641063143, 0.09537936240944539, -2.4600390994936006, -2.845618276416137, 1.930895925303328, -0.5427811386115149, -1.6394866409538573, 3.6228299897558305, -0.14244355831757832, -3.0295878820235127, 5.09599699243521, 1.9538329238891587, -0.9487367372955215, 2.3034404265003543, 3.477441885117294, -3.1530819641572263, 2.0011326304600376, 1.5843343693309553, -0.06694166592696814, 0.4623594563209512, 2.900571928204195, 1.0610535051415293, 4.205410643536221, 3.5556562448501223, -0.2307439690857759, 6.3751894883740325, 5.676416760555177, 1.1709844111402288, 8.68447324900522, 5.767553408308475, -0.968554469318581, 10.643058892042616, 4.262703551721652, 3.585340994292832, 9.480967374706118, 8.099844499708217, 1.5707676179849348, 7.125155008525374, 4.432295752952463, 2.2385930895425856, 3.425352582390924, 0.4344022791974921, 2.6337112753652363, 4.470261761360527, -0.5642114879343569, 4.32626244804659, 2.3040993443483453, 1.0514501515845593, 6.333875119522488, 1.5707964480416738, -0.20596609888833978, 8.524589231168946, -0.38618623007589564, -0.7728285887628144, 6.576640727435651, -2.8078623955414512, -2.0119792950113755, 6.430911945131569, -5.662662418077455, -1.180143644061841, 3.368602155543076, -6.174599940344746, 1.4424590366238563, 2.838140814703501, -6.0383469118093815, -0.5486463327866633, 8.049509449043088, -7.5038645941076565, -4.853512638062125, 6.409807999441153, -5.637994474182472, 1.906006233743366, 10.318827273330147, -0.9973610769935594, -2.684918693333558, 9.425314807576482, 0.6910356066585077, 0.49602159021304454, 3.5847549198325197, 6.301017688334335, -1.554258910963519, 0.6064766363113684, 4.613567985778252, -8.403700562005392, -10.046224256691403, -2.7137985739909856, -8.217756561676277, -6.8360575683243425, -3.470214524261508, -3.1878293207535355, -11.084105446140509, 3.935793840685611, -3.6797231280928435, 0.3089260875242618, -0.3181965942730005, 5.185607151115181, -2.6153343256293415, 2.395121053222164, -2.3948412980169422, 5.071495275225095, 2.9456044052339245, -0.9720620684847935, 3.1663513378078245, 0.6370259695592365, 1.6894617511223609, 0.8006257674031949, -6.367571236259371, 2.2115451375748343, 3.3121650831126694, -4.170756455305028, 2.5068569895611286, 3.910389102095337, -7.469497168870823], 'id': 122268031, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpu7yyg3ld_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-w57hv *** at Tue Sep 17 10:32:44 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.025174800121 -8.249917407815 -2.201156800458 14.003074004430 C -6.192839869480 -7.887502055905 -0.380221458399 12.000000000000 N -5.479526832154 -9.894263731996 1.008409994284 14.003074004430 C -3.703976833569 -9.437513315056 2.805994589235 12.000000000000 N -2.511348362229 -7.300786621832 3.377772841583 14.003074004430 C -3.222696855504 -5.329470022188 1.920189158729 12.000000000000 C -5.111467274366 -5.507125207103 0.042399336910 12.000000000000 N -5.529370969058 -3.193005964152 -1.081448179351 14.003074004430 C -3.912955748897 -1.679414264106 0.095379362409 12.000000000000 N -2.460039099494 -2.845618276416 1.930895925303 14.003074004430 C -0.542781138612 -1.639486640954 3.622829989756 12.000000000000 H -0.142443558318 -3.029587882024 5.095996992435 1.007825032230 C 1.953832923889 -0.948736737296 2.303440426500 12.000000000000 O 3.477441885117 -3.153081964157 2.001132630460 15.994914619570 H 1.584334369331 -0.066941665927 0.462359456321 1.007825032230 C 2.900571928204 1.061053505142 4.205410643536 12.000000000000 O 3.555656244850 -0.230743969086 6.375189488374 15.994914619570 P 5.676416760555 1.170984411140 8.684473249005 30.973761998420 O 5.767553408308 -0.968554469319 10.643058892043 15.994914619570 O 4.262703551722 3.585340994293 9.480967374706 15.994914619570 O 8.099844499708 1.570767617985 7.125155008525 15.994914619570 H 4.432295752952 2.238593089543 3.425352582391 1.007825032230 C 0.434402279197 2.633711275365 4.470261761361 12.000000000000 C -0.564211487934 4.326262448047 2.304099344348 12.000000000000 O 1.051450151585 6.333875119522 1.570796448042 15.994914619570 P -0.205966098888 8.524589231169 -0.386186230076 30.973761998420 O -0.772828588763 6.576640727436 -2.807862395541 15.994914619570 P -2.011979295011 6.430911945132 -5.662662418077 30.973761998420 O -1.1801436440 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-17 12:05 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	208	110	0	0	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18435	51	152	102	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 84 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175788, 137175789, 137175797, 137175800, 137175802, 137175805, 137175807, 137175821, 137175826, 137175829, 137175830, 137175836, 137175839, 137175840, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175997, 137176008, 137176009, 137176031, 137176032, 137176033, 137176038, 137176040, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176068, 137176070, 137176071, 137176073, 137176075, 137176076, 137176077, 137176079, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176098, 137176100, 137176101, 137176106, 137176107, 137176110, 137176118, 137176119, 137176125, 137176127, 137176128, 137176130, 137176131, 137176132, 137176135, 137176137, 137176140, 137176143, 137176145, 137176147, 137176150, 137176153, 137176154, 137176155, 138326964, 138326965} ------------------------------------- ------------------------------------- count : 5 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175937, 137176039, 137176044, 137175791, 137175923} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175940} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 13 August 2024 06:33AM Process ID: 2980 Host: openff-qca-qm-lw-largemem-5965789fb8-mq6lk PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 52, 1.0], [0, 53, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 54, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 55, 1.0], [9, 10, 1.0], [10, 51, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 56, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 57, 1.0], [18, 19, 1.0], [18, 50, 1.0], [18, 51, 1.0], [19, 20, 1.0], [19, 58, 1.0], [19, 59, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 48, 1.0], [21, 49, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 46, 1.0], [23, 47, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 60, 1.0], [25, 61, 1.0], [26, 45, 1.0], [26, 27, 1.0], [26, 28, 1.0], [28, 29, 1.0], [28, 30, 1.0], [28, 31, 1.0], [29, 62, 1.0], [31, 32, 1.0], [31, 33, 1.0], [31, 34, 1.0], [32, 63, 1.0], [34, 35, 1.0], [34, 36, 1.0], [34, 45, 1.0], [36, 44, 1.0], [36, 37, 2.0], [37, 38, 1.0], [37, 64, 1.0], [38, 39, 2.0], [38, 65, 1.0], [39, 40, 1.0], [39, 66, 1.0], [40, 41, 1.0], [40, 44, 2.0], [41, 42, 1.0], [41, 43, 2.0], [42, 67, 1.0], [42, 68, 1.0], [44, 69, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.135747883343109, -16.922375729724827, -5.728859069260322, 3.751875319949209, -17.944039169727958, -6.264586989607377, 3.4844433313095484, -20.46922089745368, -6.569617646695701, 1.1394279285686184, -21.35516438895582, -7.08352437895941, -1.0404710976730718, -20.05680221323318, -7.346266632830055, -0.643046789399412, -17.573459214151516, -7.021764364251388, 1.6379487279905351, -16.392482664129336, -6.489001046193954, 1.3189557385113102, -13.824007757757386, -6.284320031986719, -1.1102970780011037, -13.453943386040061, -6.6856850957565745, -2.3815477598493646, -15.66545707505601, -7.140847666959242, -5.090662818003795, -15.909734789124688, -7.647609138647805, -5.6541337569908565, -17.7537434355949, -6.789886310770377, -5.770334623088056, -15.768526711158207, -10.454278711251142, -7.657116437791119, -17.616619458273306, -10.997187935623707, -4.156594022918935, -16.089052662122704, -11.65602807094194, -6.804697713042863, -13.104109706067057, -10.725866930757961, -8.509177806704773, -12.863941664303788, -12.768344709800898, -5.212239033021632, -11.717528417690517, -11.103083798515115, -8.043947998816178, -12.669026853113788, -8.171703600875343, -8.303968381635281, -9.897981396413712, -7.47898463742711, -9.467505927286071, -9.720568748771992, -5.076128834789787, -9.96900331961806, -6.923063084744258, -3.8545360004730087, -7.119394911145663, -6.356710942149141, -2.798210245555863, -5.414727216963957, -7.909038535271508, -0.7407335620302227, -2.877814525902288, -6.139503407310346, -0.775144512564395, -1.5568979571351833, -5.823580318072422, -3.0830431507062657, 0.7241279727288364, -4.134490999255732, -2.626569903829919, 0.11105685152593915, -2.3186675978518583, -1.833641187761632, 2.351918843946714, -3.772259836588471, -4.973655911608872, 3.7145489793587516, -1.4546204332801784, -4.737318459077322, 1.2925675295408454, -3.709215936829136, -6.748331769143062, 4.167659491533103, -5.983608198955884, -4.788486909953244, 6.430883685333082, -5.599884587437233, -6.159910180917978, 3.258105628004693, -7.715141898200786, -5.4782155208645005, 4.638086677513522, -6.125625598113397, -1.951202758325374, 6.197895787995206, -4.852994769650622, -1.2926563208906912, 5.4127475005695596, -8.727955496026738, -1.0831340481785707, 7.872334961009341, -9.347716686844736, -1.0246032558379168, 8.601790929211996, -11.737005155692076, -0.22714608492839258, 6.75098672685721, -13.461097477670751, 0.502354109899577, 4.212533596096049, -12.767398916626176, 0.4219264995979198, 2.25383556213788, -14.547509414846923, 1.182612824310837, -0.2515762946431891, -13.76848610008282, 1.066588129761573, 2.8029412853290228, -16.700147543760593, 1.9461871249658205, 3.5928756620296416, -10.353093372773122, -0.3903756162390398, 2.3173851991173744, -5.3494075403748695, -0.7699015407361487, -4.724831421454543, -10.445074178882415, -1.8697474233688731, -6.654956206963676, -7.7372727461856, 1.8248814380712404, -11.729579091893461, -7.221944799990578, -1.625264290510501, -10.553831673884218, -5.060747882657925, -5.942705179432172, -9.90905720569752, -13.597421479774125, -8.06667473449543, -6.424991488401231, -13.907206207233973, -6.375242643373181, 7.642607027070436, -18.07104243720548, -5.480928301073909, 6.332677658675332, -15.048666914133461, -5.409903318935834, 0.9954343672983279, -23.38742756096236, -7.316566506072568, -2.0537243865300217, -11.641232224223337, -6.669072449217681, -8.05294006930114, -17.48358866793449, -12.787452098132537, -7.576415787983859, -13.312052534748283, -14.27954289810283, -9.469622701507804, -8.921840854329531, -8.873041914030892, -6.441105743105255, -9.015140473553217, -7.395794535271935, -0.9494770424494628, -7.679270195169053, -3.7691637715358, -2.829948910044572, -4.973571072180363, -4.4752543450981195, 4.726089052569554, -1.288318707401231, -6.254891991254418, 5.967694598497067, -5.3601789407108, -7.923242529158688, 9.210346191629455, -7.915888644544189, -1.6165244490548034, 10.584859485122573, -12.253462280642479, -0.17526621821609842, 7.3026742803876585, -15.337026533522247, 1.129454812020723, -0.7826568071876778, -12.013432556694259, 0.5087018358828127, -1.6768328709266964, -14.932045784175, 1.6056523733811838, 1.6668448645207443, -9.667697584645566, -0.5036046027470203], 'id': 122268011, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]', 'molecular_formula': 'C21H26N7O14P2', 'molecule_hash': 'e6815e43db18e009b32b23072d6149b0d0b8ce9b'}, 'molecular_charge': -1.0, 'molecular_multiplicity': 1, 'name': 'C21H26N7O14P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpy1y9gaed_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-mq6lk *** at Tue Aug 13 06:33:11 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 37, 43 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 29, 32, 35, 38-42, 45 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 28, 31, 34, 36, 51, 53-70 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25, 30, 33, 44, 46-50, 52 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 6.135747883343 -16.922375729725 -5.728859069260 14.003074004430 C 3.751875319949 -17.944039169728 -6.264586989607 12.000000000000 N 3.484443331310 -20.469220897454 -6.569617646696 14.003074004430 C 1.139427928569 -21.355164388956 -7.083524378959 12.000000000000 N -1.040471097673 -20.056802213233 -7.346266632830 14.003074004430 C -0.643046789399 -17.573459214152 -7.021764364251 12.000000000000 C 1.637948727991 -16.392482664129 -6.489001046194 12.000000000000 N 1.318955738511 -13.824007757757 -6.284320031987 14.003074004430 C -1.110297078001 -13.453943386040 -6.685685095757 12.000000000000 N -2.381547759849 -15.665457075056 -7.140847666959 14.003074004430 C -5.090662818004 -15.909734789125 -7.647609138648 12.000000000000 H -5.654133756991 -17.753743435595 -6.789886310770 1.007825032230 C -5.770334623088 -15.768526711158 -10.454278711251 12.000000000000 O -7.657116437791 -17.616619458273 -10.997187935624 15.994914619570 H -4.156594022919 -16.089052662123 -11.656028070942 1.007825032230 C -6.804697713043 -13.104109706067 -10.725866930758 12.000000000000 O -8.509177806705 -12.863941664304 -12.768344709801 15.994914619570 H -5.212239033022 -11.717528417691 -11.103083798515 1.007825032230 C -8.043947998816 -12.669026853114 -8.171703600875 12.000000000000 C -8.303968381635 -9.897981396414 -7.478984637427 12.000000000000 O -9.467505927286 -9.720568748772 -5.076128834790 15.994914619570 P -9.969003319618 -6.923063084744 -3.854536000473 30.973761998420 O -7.119394911146 -6.356710942149 -2.798210245556 15.994914619570 P -5.414727216964 -7.909038535272 -0.740733562030 30.973761998420 O -2.877814525902 -6.139503407310 -0.775144512564 15.994914619570 C -1.556897957135 -5.823580318072 -3.083043150706 12.000000000000 C 0.724127972729 -4.134490999256 -2.626569903830 12.000000000000 H 0.111056851526 -2.318667597852 -1.833641187762 1.007825032230 C 2.351918843947 -3.772259836588 -4.973655911609 12.000000000000 O 3.714548979359 -1.454620433280 -4.737318459077 15.994914619570 H 1.292567529541 -3.709215936829 -6.748331769143 1.007825032230 C 4.167659491533 -5.983608198956 -4.788486909953 12.000000000000 O 6.430883685333 -5.599884587437 -6.159910180918 15.994914619570 H 3.258105628005 -7.715141898201 -5.478215520865 1.007825032230 C 4.638086677514 -6.125625598113 -1.951202758325 12.000000000000 H 6.197895787995 -4.852994769651 -1.292656320891 1.007825032230 N 5.412747500570 -8.727955496027 -1.083134048179 14.003074004430 C 7.872334961009 -9.347716686845 -1.024603255838 12.000000000000 C 8.601790929212 -11.737005155692 -0.227146084928 12.000000000000 C 6.750986726857 -13.461097477671 0.502354109900 12.000000000000 C 4.212533596096 -12.767398916626 0.421926499598 12.000000000000 C 2.253835562138 -14.547509414847 1.182612824311 12.000000000000 N -0.251576294643 -13.768486100083 1.066588129762 14.003074004430 O 2.802941285329 -16.700147543761 1.946187124966 15.994914619570 C 3.592875662030 -10.353093372773 -0.390375616239 12.000000000000 O 2.317385199117 -5.349407540375 -0.769901540736 15.994914619570 O -4.724831421455 -10.445074178882 -1.869747423369 15.994914619570 O -6.654956206964 -7.737272746186 1.824881438071 15.994914619570 O -11.729579091893 -7.221944799991 -1.625264290511 15.994914619570 O -10.553831673884 -5.060747882658 -5.942705179432 15.994914619570 H -9.909057205698 -13.597421479774 -8.066674734495 1.007825032230 O -6.424991488401 -13.907206207234 -6.375242643373 15.994914619570 H 7.642607027070 -18.071042437205 -5.480928301074 1.007825032230 H 6.332677658675 -15.048666914133 -5.409903318936 1.007825032230 H 0.995434367298 -23.387427560962 -7.316566506073 1.007825032230 H -2.053724386530 -11.641232224223 -6.669072449218 1.007825032230 H -8.052940069301 -17.483588667934 -12.787452098133 1.007825032230 H -7.576415787984 -13.312052534748 -14.279542898103 1.007825032230 H -9.469622701508 -8.921840854330 -8.873041914031 1.007825032230 H -6.441105743105 -9.015140473553 -7.395794535272 1.007825032230 H -0.949477042449 -7.679270195169 -3.769163771536 1.007825032230 H -2.829948910045 -4.973571072180 -4.475254345098 1.007825032230 H 4.726089052570 -1.288318707401 -6.254891991254 1.007825032230 H 5.967694598497 -5.360178940711 -7.923242529159 1.007825032230 H 9.210346191629 -7.915888644544 -1.616524449055 1.007825032230 H 10.584859485123 -12.253462280642 -0.175266218216 1.007825032230 H 7.302674280388 -15.337026533522 1.129454812021 1.007825032230 H -0.782656807188 -12.013432556694 0.508701835883 1.007825032230 H -1.676832870927 -14.932045784175 1.605652373381 1.007825032230 H 1.666844864521 -9.667697584646 -0.503604602747 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00208 B = 0.00051 C = 0.00044 [cm^-1] Rotational constants: A = 62.20987 B = 15.20813 C = 13.24622 [MHz] Nuclear repulsion = 6520.740004717811644 Charge = -1 Multiplicity = 1 Electrons = 344 Nalpha = 172 Nbeta = 172 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 320 Number of basis functions: 676 Number of Cartesian functions: 720 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1410055 Total Blocks = 9658 Max Points = 256 Max Functions = 440 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 37, 43 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 29, 32, 35, 38-42, 45 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 18, 28, 31, 34, 36, 51, 53-70 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 21, 23, 25, 30, 33, 44, 46-50, 52 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1282 Number of basis functions: 3916 Number of Cartesian functions: 4652 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.3% of DFT collocation blocks in 0.416 [GiB]. Minimum eigenvalue in the overlap matrix is 8.0821446685E-04. Reciprocal condition number of the overlap matrix is 1.1434261043E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 676 676 ------------------------- Total 676 676 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2935.36084601080302 -2.93536e+03 0.00000e+00 @DF-RKS iter 1: -2932.86923759398314 2.49161e+00 3.51164e-03 ADIIS/DIIS @DF-RKS iter 2: -2907.19178679560764 2.56775e+01 7.46665e-03 ADIIS/DIIS @DF-RKS iter 3: -2890.34080397690013 1.68510e+01 9.09186e-03 ADIIS/DIIS @DF-RKS iter 4: -2934.90503849876177 -4.45642e+01 1.66629e-03 ADIIS/DIIS @DF-RKS iter 5: -2935.33536043094318 -4.30322e-01 9.92010e-04 ADIIS/DIIS @DF-RKS iter 6: -2935.50675339319650 -1.71393e-01 4.70473e-04 ADIIS/DIIS @DF-RKS iter 7: -2935.54958061505340 -4.28272e-02 2.45030e-04 ADIIS/DIIS @DF-RKS iter 8: -2934.60993776662281 9.39643e-01 1.31276e-03 ADIIS/DIIS @DF-RKS iter 9: -2934.71453764411672 -1.04600e-01 1.20264e-03 ADIIS/DIIS @DF-RKS iter 10: -2934.72372909494698 -9.19145e-03 1.19570e-03 ADIIS/DIIS @DF-RKS iter 11: -2934.70699533447123 1.67338e-02 1.21829e-03 ADIIS/DIIS @DF-RKS iter 12: -2935.55489329964848 -8.47898e-01 1.97233e-04 ADIIS/DIIS @DF-RKS iter 13: -2935.56063934037820 -5.74604e-03 1.24948e-04 ADIIS/DIIS @DF-RKS iter 14: -2934.68596546118806 8.74674e-01 1.24633e-03 ADIIS/DIIS @DF-RKS iter 15: -2934.72368528236302 -3.77198e-02 1.21802e-03 ADIIS/DIIS @DF-RKS iter 16: -2934.69761144752556 2.60738e-02 1.23458e-03 ADIIS/DIIS @DF-RKS iter 17: -2934.70579000728003 -8.17856e-03 1.23060e-03 ADIIS/DIIS @DF-RKS iter 18: -2934.69217607235714 1.36139e-02 1.23718e-03 ADIIS/DIIS @DF-RKS iter 19: -2935.56122931398340 -8.69053e-01 1.17891e-04 ADIIS/DIIS @DF-RKS iter 20: -2934.74726640283279 8.13963e-01 1.21922e-03 ADIIS/DIIS @DF-RKS iter 21: -2934.70528204821721 4.19844e-02 1.22240e-03 ADIIS/DIIS @DF-RKS iter 22: -2934.71925248168282 -1.39704e-02 1.22977e-03 ADIIS/DIIS @DF-RKS iter 23: -2934.74924427592214 -2.99918e-02 1.22060e-03 ADIIS/DIIS @DF-RKS iter 24: -2934.77148327051373 -2.22390e-02 1.22070e-03 ADIIS/DIIS @DF-RKS iter 25: -2934.75627025040967 1.52130e-02 1.22309e-03 ADIIS/DIIS @DF-RKS iter 26: -2934.75927705441472 -3.00680e-03 1.21752e-03 ADIIS/DIIS @DF-RKS iter 27: -2934.74369881667781 1.55782e-02 1.22606e-03 ADIIS/DIIS @DF-RKS iter 28: -2934.73900573143510 4.69309e-03 1.22471e-03 ADIIS/DIIS @DF-RKS iter 29: -2934.73440807993893 4.59765e-03 1.22564e-03 ADIIS/DIIS @DF-RKS iter 30: -2909.25800837469205 2.54764e+01 6.71880e-03 ADIIS/DIIS @DF-RKS iter 31: -2935.09354152265769 -2.58355e+01 1.48497e-03 ADIIS/DIIS @DF-RKS iter 32: -2935.44903781918129 -3.55496e-01 6.23741e-04 ADIIS/DIIS @DF-RKS iter 33: -2935.49763564099067 -4.85978e-02 4.98485e-04 ADIIS/DIIS @DF-RKS iter 34: -2935.52422925864494 -2.65936e-02 3.81278e-04 ADIIS/DIIS @DF-RKS iter 35: -2935.55415391298084 -2.99247e-02 2.03266e-04 ADIIS/DIIS @DF-RKS iter 36: -2934.63309031480321 9.21064e-01 1.28706e-03 ADIIS/DIIS @DF-RKS iter 37: -2934.63880144033328 -5.71113e-03 1.28092e-03 ADIIS/DIIS @DF-RKS iter 38: -2934.64704599019888 -8.24455e-03 1.27316e-03 ADIIS/DIIS @DF-RKS iter 39: -2934.64580334899847 1.24264e-03 1.27378e-03 ADIIS/DIIS @DF-RKS iter 40: -2934.64989587998480 -4.09253e-03 1.27494e-03 ADIIS/DIIS @DF-RKS iter 41: -2934.64947694036755 4.18940e-04 1.27641e-03 ADIIS/DIIS @DF-RKS iter 42: -2935.55494608127128 -9.05469e-01 1.87992e-04 ADIIS/DIIS @DF-RKS iter 43: -2934.66462281272516 8.90323e-01 1.26266e-03 ADIIS/DIIS @DF-RKS iter 44: -2934.68700214944329 -2.23793e-02 1.24312e-03 ADIIS/DIIS @DF-RKS iter 45: -2935.55921196543704 -8.72210e-01 1.42431e-04 ADIIS/DIIS @DF-RKS iter 46: -2935.56142061474065 -2.20865e-03 1.11298e-04 ADIIS/DIIS @DF-RKS iter 47: -2934.71850392786064 8.42917e-01 1.22581e-03 ADIIS/DIIS @DF-RKS iter 48: -2934.71766352583563 8.40402e-04 1.22623e-03 ADIIS/DIIS @DF-RKS iter 49: -2934.72296562558995 -5.30210e-03 1.22308e-03 ADIIS/DIIS @DF-RKS iter 50: -2934.72390167948834 -9.36054e-04 1.21797e-03 ADIIS/DIIS @DF-RKS iter 51: -2934.71142855730113 1.24731e-02 1.22210e-03 ADIIS/DIIS @DF-RKS iter 52: -2934.73973696775556 -2.83084e-02 1.21076e-03 ADIIS/DIIS @DF-RKS iter 53: -2934.74197345856874 -2.23649e-03 1.21783e-03 ADIIS/DIIS @DF-RKS iter 54: -2934.73697458214519 4.99888e-03 1.21714e-03 ADIIS/DIIS @DF-RKS iter 55: -2934.74362353015431 -6.64895e-03 1.21338e-03 ADIIS/DIIS @DF-RKS iter 56: -2934.71910628308615 2.45172e-02 1.22497e-03 ADIIS/DIIS @DF-RKS iter 57: -2925.27943625676244 9.43967e+00 4.42895e-03 ADIIS/DIIS @DF-RKS iter 58: -2935.33628173405077 -1.00568e+01 1.00967e-03 ADIIS/DIIS @DF-RKS iter 59: -2935.46552400101655 -1.29242e-01 5.91665e-04 ADIIS/DIIS @DF-RKS iter 60: -2935.50617918339367 -4.06552e-02 4.60976e-04 ADIIS/DIIS @DF-RKS iter 61: -2935.52794450313695 -2.17653e-02 3.66811e-04 ADIIS/DIIS @DF-RKS iter 62: -2935.54779134050386 -1.98468e-02 2.48765e-04 ADIIS/DIIS @DF-RKS iter 63: -2934.71734877925428 8.30443e-01 1.22124e-03 ADIIS/DIIS @DF-RKS iter 64: -2934.70761662911173 9.73215e-03 1.22850e-03 ADIIS/DIIS @DF-RKS iter 65: -2934.70811242726677 -4.95798e-04 1.22674e-03 ADIIS/DIIS @DF-RKS iter 66: -2935.56030293755248 -8.52191e-01 1.32944e-04 ADIIS/DIIS @DF-RKS iter 67: -2931.29933783935439 4.26097e+00 2.62007e-03 ADIIS/DIIS @DF-RKS iter 68: -2931.31375749023891 -1.44197e-02 2.61573e-03 ADIIS/DIIS @DF-RKS iter 69: -2934.61557257241839 -3.30182e+00 1.32172e-03 ADIIS/DIIS @DF-RKS iter 70: -2934.64450868168478 -2.89361e-02 1.28415e-03 ADIIS/DIIS @DF-RKS iter 71: -2934.66701623075915 -2.25075e-02 1.26564e-03 ADIIS/DIIS @DF-RKS iter 72: -2934.79965790585766 -1.32642e-01 1.17273e-03 ADIIS/DIIS @DF-RKS iter 73: -2934.68043949403454 1.19218e-01 1.24904e-03 ADIIS/DIIS @DF-RKS iter 74: -2934.68490194300011 -4.46245e-03 1.24018e-03 ADIIS/DIIS @DF-RKS iter 75: -2934.69920781017436 -1.43059e-02 1.22819e-03 ADIIS/DIIS @DF-RKS iter 76: -2934.71721943320972 -1.80116e-02 1.23106e-03 ADIIS/DIIS @DF-RKS iter 77: -2934.95250023689869 -2.35281e-01 1.56264e-03 ADIIS/DIIS @DF-RKS iter 78: -2935.42470636893631 -4.72206e-01 7.07711e-04 ADIIS/DIIS @DF-RKS iter 79: -2935.49504096714236 -7.03346e-02 5.03261e-04 ADIIS/DIIS @DF-RKS iter 80: -2935.53582537465536 -4.07844e-02 3.18756e-04 ADIIS/DIIS @DF-RKS iter 81: -2934.70486354986042 8.30962e-01 1.22801e-03 ADIIS/DIIS @DF-RKS iter 82: -2934.69681282233660 8.05073e-03 1.22722e-03 ADIIS/DIIS @DF-RKS iter 83: -2935.55967798665552 -8.62865e-01 1.36602e-04 ADIIS/DIIS @DF-RKS iter 84: -2934.60505570232590 9.54622e-01 1.32372e-03 ADIIS/DIIS @DF-RKS iter 85: -2934.60510787894555 -5.21766e-05 1.32117e-03 ADIIS/DIIS @DF-RKS iter 86: -2934.60566864370730 -5.60765e-04 1.32112e-03 ADIIS/DIIS @DF-RKS iter 87: -2934.60601371564690 -3.45072e-04 1.31913e-03 ADIIS/DIIS @DF-RKS iter 88: -2934.63708502771215 -3.10713e-02 1.29072e-03 ADIIS/DIIS @DF-RKS iter 89: -2934.62790999066965 9.17504e-03 1.29962e-03 ADIIS/DIIS @DF-RKS iter 90: -2934.80574812743816 -1.77838e-01 1.17379e-03 ADIIS/DIIS @DF-RKS iter 91: -2934.70841809189278 9.73300e-02 1.23025e-03 ADIIS/DIIS @DF-RKS iter 92: -2934.70380021506890 4.61788e-03 1.22854e-03 ADIIS/DIIS @DF-RKS iter 93: -2934.72803735042771 -2.42371e-02 1.21478e-03 ADIIS/DIIS @DF-RKS iter 94: -2931.46276534006029 3.26527e+00 2.86082e-03 ADIIS/DIIS @DF-RKS iter 95: -2935.37961960909570 -3.91685e+00 8.87248e-04 ADIIS/DIIS @DF-RKS iter 96: -2935.47610856155598 -9.64890e-02 5.44598e-04 ADIIS/DIIS @DF-RKS iter 97: -2935.52060758141761 -4.44990e-02 3.92733e-04 ADIIS/DIIS @DF-RKS iter 98: -2935.54010576960172 -1.94982e-02 2.95401e-04 ADIIS/DIIS @DF-RKS iter 99: -2935.55700282718681 -1.68971e-02 1.72819e-04 ADIIS/DIIS @DF-RKS iter 100: -2934.60811530585079 9.48888e-01 1.31977e-03 ADIIS/DIIS @DF-RKS iter 101: -2934.61265775728452 -4.54245e-03 1.31335e-03 ADIIS/DIIS @DF-RKS iter 102: -2934.61091435940762 1.74340e-03 1.31490e-03 ADIIS/DIIS @DF-RKS iter 103: -2934.61266900725332 -1.75465e-03 1.31355e-03 ADIIS/DIIS @DF-RKS iter 104: -2934.62353448747717 -1.08655e-02 1.30392e-03 ADIIS/DIIS @DF-RKS iter 105: -2934.61994235066504 3.59214e-03 1.30985e-03 ADIIS/DIIS @DF-RKS iter 106: -2934.69684817618372 -7.69058e-02 1.24991e-03 ADIIS/DIIS @DF-RKS iter 107: -2935.55831076463983 -8.61463e-01 1.56596e-04 ADIIS/DIIS @DF-RKS iter 108: -2935.56007536341531 -1.76460e-03 1.31320e-04 ADIIS/DIIS @DF-RKS iter 109: -2935.56255230330999 -2.47694e-03 1.06644e-04 ADIIS/DIIS @DF-RKS iter 110: -2934.76961012130960 7.92942e-01 1.22895e-03 ADIIS/DIIS @DF-RKS iter 111: -2934.76937519807689 2.34923e-04 1.20694e-03 ADIIS/DIIS @DF-RKS iter 112: -2934.82216058569793 -5.27854e-02 1.22088e-03 ADIIS/DIIS @DF-RKS iter 113: -2934.74384845525447 7.83121e-02 1.22785e-03 ADIIS/DIIS @DF-RKS iter 114: -2934.74362287827262 2.25577e-04 1.23063e-03 ADIIS/DIIS @DF-RKS iter 115: -2934.72990880268844 1.37141e-02 1.23677e-03 ADIIS/DIIS @DF-RKS iter 116: -2934.76013962821162 -3.02308e-02 1.22771e-03 ADIIS/DIIS @DF-RKS iter 117: -2934.79387844508028 -3.37388e-02 1.22936e-03 ADIIS/DIIS @DF-RKS iter 118: -2934.75938783416677 3.44906e-02 1.23343e-03 ADIIS/DIIS @DF-RKS iter 119: -2934.75166396125860 7.72387e-03 1.23535e-03 ADIIS/DIIS @DF-RKS iter 120: -2925.69793825505349 9.05373e+00 4.23592e-03 ADIIS/DIIS @DF-RKS iter 121: -2935.35777334091199 -9.65984e+00 9.59747e-04 ADIIS/DIIS @DF-RKS iter 122: -2935.48426274622580 -1.26489e-01 5.22862e-04 ADIIS/DIIS @DF-RKS iter 123: -2935.51670680852794 -3.24441e-02 4.11168e-04 ADIIS/DIIS @DF-RKS iter 124: -2935.53681030555254 -2.01035e-02 3.18358e-04 ADIIS/DIIS @DF-RKS iter 125: -2935.55497674410572 -1.81664e-02 1.85689e-04 ADIIS/DIIS @DF-RKS iter 126: -2934.65360041380882 9.01376e-01 1.27266e-03 ADIIS/DIIS @DF-RKS iter 127: -2934.67434578755274 -2.07454e-02 1.24352e-03 ADIIS/DIIS @DF-RKS iter 128: -2934.65669096376405 1.76548e-02 1.27239e-03 ADIIS/DIIS @DF-RKS iter 129: -2934.66777162112703 -1.10807e-02 1.26289e-03 ADIIS/DIIS @DF-RKS iter 130: -2934.67022144776593 -2.44983e-03 1.26083e-03 ADIIS/DIIS @DF-RKS iter 131: -2934.66014049516525 1.00810e-02 1.27024e-03 ADIIS/DIIS @DF-RKS iter 132: -2935.55957734596495 -8.99437e-01 1.40587e-04 ADIIS/DIIS @DF-RKS iter 133: -2934.62858335893816 9.30994e-01 1.29572e-03 ADIIS/DIIS @DF-RKS iter 134: -2934.70942900775026 -8.08456e-02 1.22826e-03 ADIIS/DIIS @DF-RKS iter 135: -2935.56101401194928 -8.51585e-01 1.18799e-04 ADIIS/DIIS @DF-RKS iter 136: -2934.74304901239202 8.17965e-01 1.21695e-03 ADIIS/DIIS @DF-RKS iter 137: -2934.73275734631625 1.02917e-02 1.22258e-03 ADIIS/DIIS @DF-RKS iter 138: -2934.70351032927965 2.92470e-02 1.22250e-03 ADIIS/DIIS @DF-RKS iter 139: -2934.72669151269201 -2.31812e-02 1.22485e-03 ADIIS/DIIS @DF-RKS iter 140: -2934.72693651849386 -2.45006e-04 1.22630e-03 ADIIS/DIIS @DF-RKS iter 141: -2934.73468552392114 -7.74901e-03 1.22197e-03 ADIIS/DIIS @DF-RKS iter 142: -2934.71345806313093 2.12275e-02 1.23590e-03 ADIIS/DIIS @DF-RKS iter 143: -2934.72879517412048 -1.53371e-02 1.23259e-03 ADIIS/DIIS @DF-RKS iter 144: -2934.74858739592401 -1.97922e-02 1.22386e-03 ADIIS/DIIS @DF-RKS iter 145: -2934.75625785578677 -7.67046e-03 1.22087e-03 ADIIS/DIIS @DF-RKS iter 146: -2917.78335677158748 1.69729e+01 5.56052e-03 ADIIS/DIIS @DF-RKS iter 147: -2935.25346303276956 -1.74701e+01 1.20681e-03 ADIIS/DIIS @DF-RKS iter 148: -2935.46756131104894 -2.14098e-01 5.71948e-04 ADIIS/DIIS @DF-RKS iter 149: -2935.50218956617255 -3.46283e-02 4.81796e-04 ADIIS/DIIS @DF-RKS iter 150: -2935.52485953869700 -2.26700e-02 3.75531e-04 ADIIS/DIIS @DF-RKS iter 151: -2935.55122277483997 -2.63632e-02 2.25466e-04 ADIIS/DIIS @DF-RKS iter 152: -2934.70988461692286 8.41338e-01 1.22364e-03 ADIIS/DIIS @DF-RKS iter 153: -2934.66840872515377 4.14759e-02 1.26899e-03 ADIIS/DIIS @DF-RKS iter 154: -2934.80457399930947 -1.36165e-01 1.16662e-03 ADIIS/DIIS @DF-RKS iter 155: -2934.73864126205581 6.59327e-02 1.21198e-03 ADIIS/DIIS @DF-RKS iter 156: -2934.74442361392357 -5.78235e-03 1.20699e-03 ADIIS/DIIS @DF-RKS iter 157: -2934.71646095340475 2.79627e-02 1.22717e-03 ADIIS/DIIS @DF-RKS iter 158: -2935.55418995914215 -8.37729e-01 1.88869e-04 ADIIS/DIIS @DF-RKS iter 159: -2934.71986286166884 8.34327e-01 1.21389e-03 ADIIS/DIIS @DF-RKS iter 160: -2935.55925846759555 -8.39396e-01 1.43550e-04 ADIIS/DIIS @DF-RKS iter 161: -2935.55956540163606 -3.06934e-04 1.34469e-04 ADIIS/DIIS @DF-RKS iter 162: -2935.56443220340861 -4.86680e-03 8.70348e-05 DIIS @DF-RKS iter 163: -2934.70962458128633 8.54808e-01 1.26306e-03 ADIIS/DIIS @DF-RKS iter 164: -2934.71137874166106 -1.75416e-03 1.27536e-03 ADIIS/DIIS @DF-RKS iter 165: -2934.70143227991866 9.94646e-03 1.27440e-03 ADIIS/DIIS @DF-RKS iter 166: -2934.71108680904717 -9.65453e-03 1.27272e-03 ADIIS/DIIS @DF-RKS iter 167: -2934.69484846205933 1.62383e-02 1.27872e-03 ADIIS/DIIS @DF-RKS iter 168: -2934.69407289482933 7.75567e-04 1.27878e-03 ADIIS/DIIS @DF-RKS iter 169: -2934.75012143687718 -5.60485e-02 1.24444e-03 ADIIS/DIIS @DF-RKS iter 170: -2934.84851716170715 -9.83957e-02 1.21431e-03 ADIIS/DIIS @DF-RKS iter 171: -2934.81631478754298 3.22024e-02 1.22842e-03 ADIIS/DIIS @DF-RKS iter 172: -2934.79161844510554 2.46963e-02 1.23150e-03 ADIIS/DIIS @DF-RKS iter 173: -2926.04557360735862 8.74604e+00 4.17702e-03 ADIIS/DIIS @DF-RKS iter 174: -2935.37259236110003 -9.32702e+00 9.32034e-04 ADIIS/DIIS @DF-RKS iter 175: -2935.48905568776718 -1.16463e-01 5.16522e-04 ADIIS/DIIS @DF-RKS iter 176: -2935.52679638186646 -3.77407e-02 3.68055e-04 ADIIS/DIIS @DF-RKS iter 177: -2935.54316429701112 -1.63679e-02 2.75438e-04 ADIIS/DIIS @DF-RKS iter 178: -2935.56032239528349 -1.71581e-02 1.29236e-04 ADIIS/DIIS @DF-RKS iter 179: -2934.61400336019551 9.46319e-01 1.31387e-03 ADIIS/DIIS @DF-RKS iter 180: -2934.63286150118211 -1.88581e-02 1.28990e-03 ADIIS/DIIS @DF-RKS iter 181: -2934.63261927590020 2.42225e-04 1.29456e-03 ADIIS/DIIS @DF-RKS iter 182: -2934.64040817210025 -7.78890e-03 1.28775e-03 ADIIS/DIIS @DF-RKS iter 183: -2934.62707782334610 1.33303e-02 1.30256e-03 ADIIS/DIIS @DF-RKS iter 184: -2934.61952439954075 7.55342e-03 1.30988e-03 ADIIS/DIIS @DF-RKS iter 185: -2934.70980373473685 -9.02793e-02 1.24150e-03 ADIIS/DIIS @DF-RKS iter 186: -2934.67631901769937 3.34847e-02 1.26100e-03 ADIIS/DIIS @DF-RKS iter 187: -2934.68242495292679 -6.10594e-03 1.25703e-03 ADIIS/DIIS @DF-RKS iter 188: -2934.68762147448115 -5.19652e-03 1.25112e-03 ADIIS/DIIS @DF-RKS iter 189: -2925.92547817302511 8.76214e+00 4.15447e-03 ADIIS/DIIS @DF-RKS iter 190: -2935.31772735888126 -9.39225e+00 1.07328e-03 ADIIS/DIIS @DF-RKS iter 191: -2935.44396005874978 -1.26233e-01 6.55931e-04 ADIIS/DIIS @DF-RKS iter 192: -2935.49564115215117 -5.16811e-02 4.99024e-04 ADIIS/DIIS @DF-RKS iter 193: -2935.53353269902664 -3.78915e-02 3.39649e-04 ADIIS/DIIS @DF-RKS iter 194: -2935.54757308370745 -1.40404e-02 2.55305e-04 ADIIS/DIIS @DF-RKS iter 195: -2934.61859332462700 9.28980e-01 1.30533e-03 ADIIS/DIIS @DF-RKS iter 196: -2934.62021693054066 -1.62361e-03 1.30375e-03 ADIIS/DIIS @DF-RKS iter 197: -2934.62146859107770 -1.25166e-03 1.30323e-03 ADIIS/DIIS @DF-RKS iter 198: -2934.62050088801016 9.67703e-04 1.30409e-03 ADIIS/DIIS @DF-RKS iter 199: -2934.62644757534781 -5.94669e-03 1.29794e-03 ADIIS/DIIS @DF-RKS iter 200: -2934.61914842861006 7.29915e-03 1.30907e-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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137175986} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 12 September 2024 06:30PM Process ID: 62 Host: openff-qca-qm-jw-phos-659c487567-xrq9n PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.2275248857060275, 6.303001243871539, -3.4290986676748356, -0.26526248710249817, 7.2022221098486385, -3.410990818549023, -0.7170220009774907, 9.719052447988648, -3.3471777609309914, -3.1614195727495242, 10.479092632194066, -3.333327136775035, -5.280363094163418, 9.06045222854682, -3.374067516190308, -4.699613596205645, 6.592773248313813, -3.436441951863538, -2.299432734487366, 5.534321492846198, -3.4588973912646646, -2.4374247283070067, 2.9436956361666473, -3.5276398075490296, -4.875438372227543, 2.439402311338018, -3.5459823468342577, -6.325299296959671, 4.585625548570915, -3.492776758119292, -9.085019243937657, 4.681235950851805, -3.5024241601323896, -9.593860967339877, 6.427535491609368, -4.55949740244139, -10.271105539414826, 4.606299025639352, -0.883975930197281, -10.362725024725194, 7.026362584957228, 0.2369365147524986, -10.680423504019084, 7.236193229740596, 3.3468730417207198, -10.702764414770412, 10.077684874200289, 3.8413672172764723, -8.367130679611945, 5.876207618195295, 4.410185638050971, -13.19032591219842, 5.927373986293814, 3.909602414035836, -9.226925478643535, 3.3291229837907794, 0.3707665852370336, -12.866420691820643, 3.5354793729283025, -1.4648949992601101, -14.430979280429634, 5.476146849991827, -2.49901653352265, -13.826526154731818, 2.7629993062693377, 0.19510925450468847, -12.285067073356789, 1.6095055183743618, -3.5295421684880157, -11.70508180292896, -1.00728786994462, -2.4848615141756643, -11.188003282846962, -2.65883573664758, -4.528158699535196, -10.49335411521174, -5.612182785024552, -3.9187891205494214, -7.5226295763185895, -5.237138280646338, -3.146109001450362, -5.399689448730368, -7.3027155709785045, -2.2649861788622285, -3.008079588682923, -5.377336175847948, -1.8700483320660277, -3.2225074931441435, -3.3893725923672062, -0.087186452445171, -0.7728839358002936, -1.8805203337943412, -0.06942541884873861, -0.47025684738010753, -1.0082505737153526, -1.9267285141911172, 1.4992959821207592, -3.4405735931675916, 0.7575037461003259, 3.7369896848199082, -2.3350919552965226, -0.2717777861935814, 1.4361979124242306, -5.419976512490863, 0.16389021666154804, 1.4724025009378432, -3.081371809275347, 3.6010565465247932, 3.8539725723785097, -3.529310299671536, 4.732546845157335, 0.0758457484062387, -4.344068469681252, 4.470353898253283, 0.6659253444050093, -0.3264713876079624, 3.8420273135703664, 2.285110561588507, 1.0353766656700356, 3.731160603077053, -0.5888702955900197, 0.2582082305897525, 6.334764682249709, 0.8577716397506896, 1.0099107522108364, 8.28219419243635, -0.24577266844116183, 1.5618851716781426, 10.595565874864397, -2.8535982465649963, 1.3234817511147792, 10.854674503061078, -4.306937763571577, 0.5400824033242533, 8.800758887475789, -7.035908829728528, 0.290977250967746, 9.049442994330256, -8.409097617397805, -0.49382865351749483, 6.952398377098745, -8.123826391175978, 0.7948101861193729, 11.070697503613145, -3.106051172223169, 0.012230246849149414, 6.529918259685361, -1.017422680612044, 0.13892715097269184, 1.7562352108342745, -4.80749657898814, -9.009671112753809, -4.477740939911643, -6.162331073646417, -8.394216206953224, 0.264651715285643, -10.619760354445857, -7.081805442563547, -6.365511198574747, -11.948414224184484, -6.4749503712410625, -1.6143885986931872, -13.8206 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-18 10:49 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	211	66	0	41	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18525	129	6	152	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 84 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175788, 137175789, 137175797, 137175800, 137175802, 137175805, 137175807, 137175821, 137175826, 137175829, 137175830, 137175836, 137175839, 137175840, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175997, 137176008, 137176009, 137176031, 137176032, 137176033, 137176038, 137176040, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176068, 137176070, 137176071, 137176073, 137176075, 137176076, 137176077, 137176079, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176098, 137176100, 137176101, 137176106, 137176107, 137176110, 137176118, 137176119, 137176125, 137176127, 137176128, 137176130, 137176131, 137176132, 137176135, 137176137, 137176140, 137176143, 137176145, 137176147, 137176150, 137176153, 137176154, 137176155, 138326964, 138326965} ------------------------------------- ------------------------------------- count : 24 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175495, 137175510, 137175673, 137175764, 137175919, 137175940, 137176202, 137190303, 137230744, 137589884, 137706489, 137724592, 137868191, 137937470, 138120574, 138121478, 138136308, 138252264, 138261902, 138329292, 138332179, 138334340, 138334756} ------------------------------------- ------------------------------------- count : 5 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175937, 137176039, 137176044, 137175791, 137175923} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 18 September 2024 09:43AM Process ID: 229 Host: openff-qca-qm-jw-phos-dc7495cbc-xtjjm PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.023139612645203, -8.29229522824158, -2.1744595611895288, -6.194176404757004, -7.919510572861566, -0.35221482275203997, -5.485400121223577, -9.916935662804507, 1.0518924920443207, -3.713726873230236, -9.449733797105342, 2.8509148648847105, -2.5217614441924323, -7.310151997084587, 3.4117945917457893, -3.2284441568731297, -5.348937469866677, 1.9390169139775102, -5.1115684739688, -5.537167677134561, 0.0562933875613091, -5.524088523345303, -3.229839197660156, -1.0849157877451938, -3.9109092484037116, -1.7090798343102112, 0.08748505818319417, -2.466549619530676, -2.8650881649430406, 1.9347847575108916, -0.5577050646913965, -1.639175088307509, 3.612095536319093, -0.1326969887221414, -2.999045903318843, 5.107203046975093, 1.9428350785314403, -0.957850051379163, 2.2936747931398735, 3.459608351908036, -3.1687433838526196, 2.00285667778323, 1.585357838591825, -0.0784263358917309, 0.44894769518910904, 2.8870128907271537, 1.0486747417444062, 4.202615796482899, 3.5163980680175824, -0.24584928056200953, 6.3788708359258255, 5.643070903671234, 1.129874359842082, 8.699553687678106, 5.797252683826156, -1.0627142643114444, 10.594637341009129, 4.196827329200028, 3.4933225640587136, 9.584681752960599, 8.037190383496855, 1.6169020967338852, 7.120035229658119, 4.431053141347773, 2.2180624332087455, 3.435497466688534, 0.426620735117784, 2.6326054125690215, 4.45264008263937, -0.5499113694849668, 4.338837445579804, 2.28526961665791, 1.074356208254883, 6.345925718697426, 1.5684891028443453, -0.16887039394657835, 8.550580350748644, -0.38298507322548403, -0.7452798289869546, 6.619489719964773, -2.816100921221568, -1.9838226713321783, 6.498841324561724, -5.672476619018029, -1.176668829787784, 3.4326860303677753, -6.2028657309716255, 1.4415758651070565, 2.8801096445976544, -6.068874435858481, -0.5070245706585988, 8.116485188264486, -7.50380664409329, -4.825630744456718, 6.499846103679254, -5.65005304747427, 1.9527723857996262, 10.337195594910218, -0.9831753454772068, -2.6442468267180597, 9.460067601179965, 0.6952052983075252, 0.47501286683732796, 3.572994219657481, 6.289156741399788, -1.579532148879573, 0.6208998095476514, 4.558821510925102, -8.405579066975422, -10.091870989223384, -2.672352361105914, -8.216281076206444, -6.886543999569196, -3.4522614717824633, -3.201161817957303, -11.0891677110957, 3.9925575040778045, -3.6715613132610616, 0.27696977614801876, -0.3359347473881108, 5.171054176580948, -2.6338848290730996, 2.386308741564233, -2.381487392973196, 5.087227852440406, 2.9204410572672916, -0.9547504420966164, 3.184686661589046, 0.612752866393372, 1.6723528897368647, 0.842819640110963, -6.411263829963426, 2.213652440219069, 3.335870527215753, -4.198026322183839, 2.5151373750135746, 3.95276280275211, -7.49286036571848], 'id': 122268031, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpgtz0zgc4_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-xtjjm *** at Wed Sep 18 09:43:39 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.023139612645 -8.292295228242 -2.174459561190 14.003074004430 C -6.194176404757 -7.919510572862 -0.352214822752 12.000000000000 N -5.485400121224 -9.916935662805 1.051892492044 14.003074004430 C -3.713726873230 -9.449733797105 2.850914864885 12.000000000000 N -2.521761444192 -7.310151997085 3.411794591746 14.003074004430 C -3.228444156873 -5.348937469867 1.939016913978 12.000000000000 C -5.111568473969 -5.537167677135 0.056293387561 12.000000000000 N -5.524088523345 -3.229839197660 -1.084915787745 14.003074004430 C -3.910909248404 -1.709079834310 0.087485058183 12.000000000000 N -2.466549619531 -2.865088164943 1.934784757511 14.003074004430 C -0.557705064691 -1.639175088308 3.612095536319 12.000000000000 H -0.132696988722 -2.999045903319 5.107203046975 1.007825032230 C 1.942835078531 -0.957850051379 2.293674793140 12.000000000000 O 3.459608351908 -3.168743383853 2.002856677783 15.994914619570 H 1.585357838592 -0.078426335892 0.448947695189 1.007825032230 C 2.887012890727 1.048674741744 4.202615796483 12.000000000000 O 3.516398068018 -0.245849280562 6.378870835926 15.994914619570 P 5.643070903671 1.129874359842 8.699553687678 30.973761998420 O 5.797252683826 -1.062714264311 10.594637341009 15.994914619570 O 4.196827329200 3.493322564059 9.584681752961 15.994914619570 O 8.037190383497 1.616902096734 7.120035229658 15.994914619570 H 4.431053141348 2.218062433209 3.435497466689 1.007825032230 C 0.426620735118 2.632605412569 4.452640082639 12.000000000000 C -0.549911369485 4.338837445580 2.285269616658 12.000000000000 O 1.074356208255 6.345925718697 1.568489102844 15.994914619570 P -0.168870393947 8.550580350749 -0.382985073225 30.973761998420 O -0.745279828987 6.619489719965 -2.816100921222 15.994914619570 P -1.983822671332 6.498841324562 -5.672476619018 30.973761998420 O -1.176668829788 3.432686030368 -6.202865730972 15.994914619570 C 1.441575865107 2.880109644598 -6.068874435858 12.000000000000 O -0.507024570659 8.116485188264 -7.503806644093 15.994914619570 O -4.825630744457 6.499846103679 -5.650053047474 15.994914619570 O 1.952772385800 10.337195594910 -0.983175345477 15.994914619570 O -2.644246826718 9.460067601180 0.695205298308 15.994914619570 H 0.475012866837 3.572994219657 6.289156741400 1.007825032230 O -1.579532148880 0.620899809548 4.558821510925 15.994914619570 H -8.405579066975 -10.091870989223 -2.672352361106 1.007825032230 H -8.216281076206 -6.886543999569 -3.452261471782 1.007825032230 H -3.201161817957 -11.089167711096 3.992557504078 1.007825032230 H -3.671561313261 0.276969776148 -0.335934747388 1.007825032230 H 5.171054176581 -2.633884829073 2.386308741564 1.007825032230 H -2.381487392973 5.087227852440 2.920441057267 1.007825032230 H -0.954750442097 3.184686661589 0.612752866393 1.007825032230 H 1.672352889737 0.842819640111 -6.411263829963 1.007825032230 H 2.213652440219 3.335870527216 -4.198026322184 1.007825032230 H 2.515137375014 3.952762802752 -7.492860365718 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00327 B = 0.00278 C = 0.00174 [cm^-1] Rotational constants: A = 98.14073 B = 83.46926 C = 52.08120 [MHz] Nuclear repulsion = 4102.393409723485092 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of Cartesian functions: 520 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 939250 Total Blocks = 6543 Max Points = 256 Max Functions = 332 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 3.397 GiB; user supplied 18.678 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 19126 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.4659 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 923 Number of basis functions: 2847 Number of Cartesian functions: 3398 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 5.322 [GiB]. Minimum eigenvalue in the overlap matrix is 9.1702269674E-04. Reciprocal condition number of the overlap matrix is 1.2872517780E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 488 488 ------------------------- Total 488 488 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2702.91276329106040 -2.70291e+03 0.00000e+00 @DF-RKS iter 1: -2701.21613131891309 1.69663e+00 4.76623e-03 ADIIS/DIIS @DF-RKS iter 2: -2683.95426205426111 1.72619e+01 8.92465e-03 ADIIS/DIIS @DF-RKS iter 3: -2659.26635660453394 2.46879e+01 1.14058e-02 ADIIS/DIIS @DF-RKS iter 4: -2700.53899153191833 -4.12726e+01 3.27641e-03 ADIIS/DIIS @DF-RKS iter 5: -2703.51525953034297 -2.97627e+00 1.10525e-03 ADIIS/DIIS @DF-RKS iter 6: -2703.59232507652223 -7.70655e-02 8.18859e-04 ADIIS/DIIS @DF-RKS iter 7: -2703.65780243418567 -6.54774e-02 3.94171e-04 ADIIS/DIIS @DF-RKS iter 8: -2703.66911371414153 -1.13113e-02 2.67004e-04 ADIIS/DIIS @DF-RKS iter 9: -2703.67677466236501 -7.66095e-03 1.66545e-04 ADIIS/DIIS @DF-RKS iter 10: -2703.68038766876361 -3.61301e-03 5.98154e-05 DIIS @DF-RKS iter 11: -2703.68077064414274 -3.82975e-04 1.46793e-05 DIIS @DF-RKS iter 12: -2703.68078964296228 -1.89988e-05 8.87706e-06 DIIS @DF-RKS iter 13: -2703.68079792261778 -8.27966e-06 1.49905e-06 DIIS @DF-RKS iter 14: -2703.68079816084310 -2.38225e-07 7.82227e-07 DIIS @DF-RKS iter 15: -2703.68079826765643 -1.06813e-07 2.53026e-07 DIIS @DF-RKS iter 16: -2703.68079831433124 -4.66748e-08 1.56214e-07 DIIS @DF-RKS iter 17: -2703.68079835799017 -4.36589e-08 6.05091e-08 DIIS @DF-RKS iter 18: -2703.68079840396149 -4.59713e-08 4.97862e-08 DIIS @DF-RKS iter 19: -2703.68079846061710 -5.66556e-08 5.24384e-08 DIIS @DF-RKS iter 20: -2703.68079847204535 -1.14283e-08 5.06502e-08 DIIS @DF-RKS iter 21: -2703.68079841477265 5.72727e-08 4.82570e-08 DIIS @DF-RKS iter 22: -2703.68079835821982 5.65528e-08 5.17905e-08 DIIS @DF-RKS iter 23: -2703.68079804721810 3.11002e-07 1.07487e-07 DIIS @DF-RKS iter 24: -2703.68079797391329 7.33048e-08 1.28652e-07 DIIS @DF-RKS iter 25: -2703.68079795979384 1.41195e-08 1.31042e-07 DIIS @DF-RKS iter 26: -2703.68079796310485 -3.31102e-09 1.23886e-07 DIIS @DF-RKS iter 27: -2703.68079770056056 2.62544e-07 5.37909e-07 DIIS @DF-RKS iter 28: -2703.68079765128641 4.92741e-08 5.95072e-07 DIIS @DF-RKS iter 29: -2703.68079775196020 -1.00674e-07 3.61269e-07 DIIS @DF-RKS iter 30: -2703.68079773322143 1.87388e-08 3.41857e-07 DIIS @DF-RKS iter 31: -2703.68079790361207 -1.70391e-07 4.26345e-08 DIIS @DF-RKS iter 32: -2703.68079766694564 2.36666e-07 2.77576e-07 DIIS @DF-RKS iter 33: -2703.68079772849933 -6.15537e-08 6.67787e-08 DIIS @DF-RKS iter 34: -2703.68079764478625 8.37131e-08 8.05822e-08 DIIS @DF-RKS iter 35: -2703.68079758813792 5.66483e-08 1.88411e-07 DIIS @DF-RKS iter 36: -2703.68079756035377 2.77842e-08 1.69835e-07 DIIS @DF-RKS iter 37: -2703.68079758158956 -2.12358e-08 4.05584e-08 DIIS @DF-RKS iter 38: -2703.68079747770980 1.03880e-07 2.35493e-07 DIIS @DF-RKS iter 39: -2703.68079749510161 -1.73918e-08 2.32719e-07 DIIS @DF-RKS iter 40: -2703.68079771566136 -2.20560e-07 1.71056e-07 DIIS @DF-RKS iter 41: -2703.68079790261163 -1.86950e-07 4.37517e-07 DIIS @DF-RKS iter 42: -2703.68079766055189 2.42060e-07 1.52528e-07 DIIS @DF-RKS iter 43: -2703.68079767046629 -9.91440e-09 1.86668e-07 DIIS @DF-RKS iter 44: -2703.68079764329650 2.71698e-08 2.15135e-07 DIIS @DF-RKS iter 45: -2703.68079761867057 2.46259e-08 2.20456e-07 DIIS @DF-RKS iter 46: -2703.68079761551735 3.15322e-09 2.27644e-07 DIIS @DF-RKS iter 47: -2703.68079761816989 -2.65254e-09 2.32060e-07 DIIS @DF-RKS iter 48: -2703.68079763277728 -1.46074e-08 2.40685e-07 DIIS @DF-RKS iter 49: -2703.68079757771511 5.50622e-08 2.63350e-07 DIIS @DF-RKS iter 50: -2703.68079756870702 9.00809e-09 2.57519e-07 DIIS @DF-RKS iter 51: -2703.68079758011163 -1.14046e-08 2.55981e-07 DIIS @DF-RKS iter 52: -2703.68079749796652 8.21451e-08 2.41778e-07 DIIS @DF-RKS iter 53: -2703.68079733603872 1.61928e-07 4.26387e-07 DIIS @DF-RKS iter 54: -2703.68079754039309 -2.04354e-07 1.66907e-07 DIIS @DF-RKS iter 55: -2703.68079759122293 -5.08298e-08 8.44207e-08 DIIS @DF-RKS iter 56: -2703.68079759523971 -4.01678e-09 8.25501e-08 DIIS @DF-RKS iter 57: -2703.68079760157752 -6.33781e-09 8.41824e-08 DIIS @DF-RKS iter 58: -2703.68079760723822 -5.66070e-09 8.68967e-08 DIIS @DF-RKS iter 59: -2703.68079760717910 5.91172e-11 7.91396e-08 DIIS @DF-RKS iter 60: -2703.68079761966874 -1.24896e-08 8.37410e-08 DIIS @DF-RKS iter 61: -2703.68079760970340 9.96533e-09 7.88623e-08 DIIS @DF-RKS iter 62: -2703.68079759968987 1.00135e-08 7.95556e-08 DIIS @DF-RKS iter 63: -2703.68079746974490 1.29945e-07 2.09701e-07 DIIS @DF-RKS iter 64: -2703.68079762512389 -1.55379e-07 9.79845e-08 DIIS @DF-RKS iter 65: -2703.68079775484011 -1.29716e-07 2.59697e-07 DIIS @DF-RKS iter 66: -2703.68079766906340 8.57767e-08 1.33204e-07 DIIS @DF-RKS iter 67: -2703.68079754539986 1.23664e-07 1.29467e-07 DIIS @DF-RKS iter 68: -2703.68079747071761 7.46822e-08 2.21759e-07 DIIS @DF-RKS iter 69: -2703.68079765365974 -1.82942e-07 1.30866e-07 DIIS @DF-RKS iter 70: -2703.68079756920179 8.44580e-08 1.23232e-07 DIIS @DF-RKS iter 71: -2703.68079763559354 -6.63917e-08 1.26299e-07 DIIS @DF-RKS iter 72: -2703.68079760102091 3.45726e-08 1.25120e-07 DIIS @DF-RKS iter 73: -2703.68079760109958 -7.86713e-11 1.27757e-07 DIIS @DF-RKS iter 74: -2703.68079761671970 -1.56201e-08 1.28736e-07 DIIS @DF-RKS iter 75: -2703.68079762727803 -1.05583e-08 1.39056e-07 DIIS @DF-RKS iter 76: -2703.68079759218654 3.50915e-08 9.96781e-08 DIIS @DF-RKS iter 77: -2703.68079759550346 -3.31693e-09 1.02509e-07 DIIS @DF-RKS iter 78: -2703.68079759780767 -2.30420e-09 1.06134e-07 DIIS @DF-RKS iter 79: -2703.68079762536445 -2.75568e-08 1.31789e-07 DIIS @DF-RKS iter 80: -2703.68079764356662 -1.82022e-08 1.41713e-07 DIIS @DF-RKS iter 81: -2703.68079599244084 1.65113e-06 1.23031e-06 DIIS @DF-RKS iter 82: -2703.68079751680443 -1.52436e-06 1.49219e-07 DIIS @DF-RKS iter 83: -2703.68079754666951 -2.98651e-08 1.17087e-07 DIIS @DF-RKS iter 84: -2703.68079764327513 -9.66056e-08 1.19041e-07 DIIS @DF-RKS iter 85: -2703.68079771079783 -6.75227e-08 2.11240e-07 DIIS @DF-RKS iter 86: -2703.68079757407304 1.36725e-07 1.08347e-07 DIIS @DF-RKS iter 87: -2703.68079756910174 4.97130e-09 1.18975e-07 DIIS @DF-RKS iter 88: -2703.68079751588857 5.32132e-08 1.74499e-07 DIIS @DF-RKS iter 89: -2703.68079743429644 8.15921e-08 2.62914e-07 DIIS @DF-RKS iter 90: -2703.68079746737703 -3.30806e-08 2.28396e-07 DIIS @DF-RKS iter 91: -2703.68079752917538 -6.17983e-08 1.64365e-07 DIIS @DF-RKS iter 92: -2703.68079752000313 9.17225e-09 1.72621e-07 DIIS @DF-RKS iter 93: -2703.68079752258291 -2.57978e-09 1.71092e-07 DIIS @DF-RKS iter 94: -2703.68079752375024 -1.16734e-09 1.70063e-07 DIIS @DF-RKS iter 95: -2703.68079751996083 3.78941e-09 1.73948e-07 DIIS @DF-RKS iter 96: -2703.68079761676881 -9.68080e-08 8.86569e-08 DIIS @DF-RKS iter 97: -2703.68079763559672 -1.88279e-08 1.00134e-07 DIIS @DF-RKS iter 98: -2703.68079762360139 1.19953e-08 8.91800e-08 DIIS @DF-RKS iter 99: -2703.68079763998685 -1.63855e-08 1.05840e-07 DIIS @DF-RKS iter 100: -2703.68079763441574 5.57111e-09 1.03241e-07 DIIS @DF-RKS iter 101: -2703.68079763053311 3.88263e-09 1.07571e-07 DIIS @DF-RKS iter 102: -2703.68079765226048 -2.17274e-08 1.29529e-07 DIIS @DF-RKS iter 103: -2703.68079765663424 -4.37376e-09 1.33727e-07 DIIS @DF-RKS iter 104: -2703.68079761863191 3.80023e-08 1.08055e-07 DIIS @DF-RKS iter 105: -2703.68079770657960 -8.79477e-08 1.96330e-07 DIIS @DF-RKS iter 106: -2703.68079699915097 7.07429e-07 6.78360e-07 DIIS @DF-RKS iter 107: -2703.68079755420467 -5.55054e-07 1.26620e-07 DIIS @DF-RKS iter 108: -2703.68079747653019 7.76745e-08 2.20245e-07 DIIS @DF-RKS iter 109: -2703.68079735100264 1.25528e-07 3.44490e-07 DIIS @DF-RKS iter 110: -2703.68079745205205 -1.01049e-07 2.43631e-07 DIIS @DF-RKS iter 111: -2703.68079688444141 5.67611e-07 7.05696e-07 DIIS @DF-RKS iter 112: -2703.68079723592336 -3.51482e-07 4.46277e-07 DIIS @DF-RKS iter 113: -2703.68079739072982 -1.54806e-07 3.06163e-07 DIIS @DF-RKS iter 114: -2703.68079753878828 -1.48058e-07 1.49519e-07 DIIS @DF-RKS iter 115: -2703.68079758280010 -4.40118e-08 1.24328e-07 DIIS @DF-RKS iter 116: -2703.68079770849181 -1.25692e-07 2.55684e-07 DIIS @DF-RKS iter 117: -2703.68079766886058 3.96312e-08 1.88597e-07 DIIS @DF-RKS iter 118: -2703.68079760196042 6.69002e-08 1.20834e-07 DIIS @DF-RKS iter 119: -2703.68079757892701 2.30334e-08 1.19236e-07 DIIS @DF-RKS iter 120: -2703.68079757516853 3.75849e-09 1.19497e-07 DIIS @DF-RKS iter 121: -2703.68079759580905 -2.06405e-08 1.20888e-07 DIIS @DF-RKS iter 122: -2703.68079760201681 -6.20776e-09 1.22538e-07 DIIS @DF-RKS iter 123: -2703.68079762077787 -1.87611e-08 1.34095e-07 DIIS @DF-RKS iter 124: -2703.68079767063773 -4.98599e-08 2.09836e-07 DIIS @DF-RKS iter 125: -2703.68079767411973 -3.48200e-09 2.18854e-07 DIIS @DF-RKS iter 126: -2703.68079767532072 -1.20099e-09 2.06256e-07 DIIS @DF-RKS iter 127: -2703.68079770370514 -2.83844e-08 2.37278e-07 DIIS @DF-RKS iter 128: -2703.68079770083204 2.87309e-09 2.33200e-07 DIIS @DF-RKS iter 129: -2703.68079770581789 -4.98585e-09 2.40291e-07 DIIS @DF-RKS iter 130: -2703.68079768689222 1.89257e-08 2.16881e-07 DIIS @DF-RKS iter 131: -2703.68079751153664 1.75356e-07 2.46180e-07 DIIS @DF-RKS iter 132: -2703.68079757668602 -6.51494e-08 1.56468e-07 DIIS @DF-RKS iter 133: -2703.68079761384161 -3.71556e-08 1.43380e-07 DIIS @DF-RKS iter 134: -2703.68079764618551 -3.23439e-08 1.59736e-07 DIIS @DF-RKS iter 135: -2703.68079763176365 1.44219e-08 1.52041e-07 DIIS @DF-RKS iter 136: -2703.68079763201104 -2.47383e-10 1.39545e-07 DIIS @DF-RKS iter 137: -2703.68079760327282 2.87382e-08 1.15565e-07 DIIS @DF-RKS iter 138: -2703.68079755105055 5.22223e-08 1.33646e-07 DIIS @DF-RKS iter 139: -2703.68079763702872 -8.59782e-08 1.53576e-07 DIIS @DF-RKS iter 140: -2703.68079764658705 -9.55833e-09 1.53147e-07 DIIS @DF-RKS iter 141: -2703.68079770492795 -5.83409e-08 1.91027e-07 DIIS @DF-RKS iter 142: -2703.68079753734219 1.67586e-07 2.09216e-07 DIIS @DF-RKS iter 143: -2703.68079763651031 -9.91681e-08 1.40696e-07 DIIS @DF-RKS iter 144: -2703.68079761724130 1.92690e-08 1.39390e-07 DIIS @DF-RKS iter 145: -2703.68079755865301 5.85883e-08 1.76454e-07 DIIS @DF-RKS iter 146: -2703.68079756716088 -8.50787e-09 1.59794e-07 DIIS @DF-RKS iter 147: -2703.68079762314574 -5.59849e-08 1.26326e-07 DIIS @DF-RKS iter 148: -2703.68079702588284 5.97263e-07 7.18911e-07 DIIS @DF-RKS iter 149: -2703.68079764219874 -6.16316e-07 8.75984e-08 DIIS @DF-RKS iter 150: -2703.68079758555086 5.66479e-08 1.27597e-07 DIIS @DF-RKS iter 151: -2703.68079756575617 1.97947e-08 1.34202e-07 DIIS @DF-RKS iter 152: -2703.68079763793639 -7.21802e-08 8.93386e-08 DIIS @DF-RKS iter 153: -2703.68079761377430 2.41621e-08 7.36937e-08 DIIS @DF-RKS iter 154: -2703.68079756071666 5.30576e-08 1.00243e-07 DIIS @DF-RKS iter 155: -2703.68079749380377 6.69129e-08 1.75248e-07 DIIS @DF-RKS iter 156: -2703.68079760003320 -1.06229e-07 8.65663e-08 DIIS @DF-RKS iter 157: -2703.68079765282391 -5.27907e-08 1.29427e-07 DIIS @DF-RKS iter 158: -2703.68079766708070 -1.42568e-08 1.41747e-07 DIIS @DF-RKS iter 159: -2703.68079769361066 -2.65300e-08 1.79196e-07 DIIS @DF-RKS iter 160: -2703.68079763738206 5.62286e-08 1.41542e-07 DIIS @DF-RKS iter 161: -2703.68079764684217 -9.46011e-09 1.59697e-07 DIIS @DF-RKS iter 162: -2703.68079765355242 -6.71025e-09 1.68520e-07 DIIS @DF-RKS iter 163: -2703.68079765785433 -4.30191e-09 1.73224e-07 DIIS @DF-RKS iter 164: -2703.68079766363326 -5.77893e-09 1.78124e-07 DIIS @DF-RKS iter 165: -2703.68079766262645 1.00681e-09 1.78301e-07 DIIS @DF-RKS iter 166: -2703.68079758144631 8.11801e-08 1.97903e-07 DIIS @DF-RKS iter 167: -2703.68079758827298 -6.82667e-09 1.92949e-07 DIIS @DF-RKS iter 168: -2703.68079765572338 -6.74504e-08 2.30297e-07 DIIS @DF-RKS iter 169: -2703.68079754612836 1.09595e-07 1.88393e-07 DIIS @DF-RKS iter 170: -2703.68079749334811 5.27803e-08 2.51991e-07 DIIS @DF-RKS iter 171: -2703.68079755715871 -6.38106e-08 1.41914e-07 DIIS @DF-RKS iter 172: -2703.68079756900215 -1.18434e-08 1.29670e-07 DIIS @DF-RKS iter 173: -2703.68079754144537 2.75568e-08 1.55681e-07 DIIS @DF-RKS iter 174: -2703.68079752795256 1.34928e-08 1.70597e-07 DIIS @DF-RKS iter 175: -2703.68079749954677 2.84058e-08 2.02837e-07 DIIS @DF-RKS iter 176: -2703.68079756668340 -6.71366e-08 1.29970e-07 DIIS @DF-RKS iter 177: -2703.68079762953857 -6.28552e-08 1.03256e-07 DIIS @DF-RKS iter 178: -2703.68079765960510 -3.00665e-08 1.27528e-07 DIIS @DF-RKS iter 179: -2703.68079766710844 -7.50333e-09 1.35428e-07 DIIS @DF-RKS iter 180: -2703.68079758946897 7.76395e-08 1.20248e-07 DIIS @DF-RKS iter 181: -2703.68079757749547 1.19735e-08 1.28819e-07 DIIS @DF-RKS iter 182: -2703.68079757684836 6.47105e-10 1.29603e-07 DIIS @DF-RKS iter 183: -2703.68079758138811 -4.53974e-09 1.25816e-07 DIIS @DF-RKS iter 184: -2703.68079757513533 6.25278e-09 1.31316e-07 DIIS @DF-RKS iter 185: -2703.68079758457725 -9.44192e-09 1.29416e-07 DIIS @DF-RKS iter 186: -2703.68079735938500 2.25192e-07 3.96130e-07 DIIS @DF-RKS iter 187: -2703.68079754520977 -1.85825e-07 1.58649e-07 DIIS @DF-RKS iter 188: -2703.68079753219718 1.30126e-08 1.77242e-07 DIIS @DF-RKS iter 189: -2703.68079764046433 -1.08267e-07 1.06772e-07 DIIS @DF-RKS iter 190: -2703.68079765193625 -1.14719e-08 1.08291e-07 DIIS @DF-RKS iter 191: -2703.68079765048469 1.45155e-09 1.05118e-07 DIIS @DF-RKS iter 192: -2703.68079764694357 3.54112e-09 1.03798e-07 DIIS @DF-RKS iter 193: -2703.68079761282797 3.41156e-08 9.89819e-08 DIIS @DF-RKS iter 194: -2703.68079762076559 -7.93762e-09 9.42489e-08 DIIS @DF-RKS iter 195: -2703.68079757200485 4.87607e-08 1.16886e-07 DIIS @DF-RKS iter 196: -2703.68079753086568 4.11392e-08 1.66463e-07 DIIS @DF-RKS iter 197: -2703.68079754058135 -9.71568e-09 1.69128e-07 DIIS @DF-RKS iter 198: -2703.68079749302569 4.75557e-08 2.29886e-07 DIIS @DF-RKS iter 199: -2703.68079757087298 -7.78473e-08 1.47995e-07 DIIS @DF-RKS iter 200: -2703.68079767295694 -1.02084e-07 1.71525e-07 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176165} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 18 September 2024 08:32AM Process ID: 2958 Host: openff-qca-qm-jw-phos-dc7495cbc-hm5ds PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 52, 1.0], [0, 53, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 54, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 55, 1.0], [9, 10, 1.0], [10, 51, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 56, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 57, 1.0], [18, 19, 1.0], [18, 50, 1.0], [18, 51, 1.0], [19, 20, 1.0], [19, 58, 1.0], [19, 59, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 48, 1.0], [21, 49, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 46, 1.0], [23, 47, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 60, 1.0], [25, 61, 1.0], [26, 45, 1.0], [26, 27, 1.0], [26, 28, 1.0], [28, 29, 1.0], [28, 30, 1.0], [28, 31, 1.0], [29, 62, 1.0], [31, 32, 1.0], [31, 33, 1.0], [31, 34, 1.0], [32, 63, 1.0], [34, 35, 1.0], [34, 36, 1.0], [34, 45, 1.0], [36, 44, 1.0], [36, 37, 2.0], [37, 38, 1.0], [37, 64, 1.0], [38, 39, 2.0], [38, 65, 1.0], [39, 40, 1.0], [39, 66, 1.0], [40, 41, 1.0], [40, 44, 2.0], [41, 42, 1.0], [41, 43, 2.0], [42, 67, 1.0], [42, 68, 1.0], [44, 69, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.2184937186676676, 4.604441196320681, -8.674766620885485, 0.07039529848524914, 5.762505515499673, -7.888367286376824, -0.015530466805240496, 8.304559362972936, -7.815899743971929, -2.1766038035307838, 9.396724259129858, -7.023822836368885, -4.327303516741325, 8.307797568475712, -6.2666581390606115, -4.180151434876709, 5.771605405363301, -6.358926536224208, -2.0695631585218894, 4.362118444196932, -7.143890913288068, -2.55120940898178, 1.7851831586326712, -7.018267231420064, -4.892221096828051, 1.6350546845388843, -6.1759839639234535, -5.978432857693494, 3.9790332863322506, -5.741066141420876, -8.542339802108868, 4.341742346442772, -4.814103896609071, -9.259092467717739, 6.098534546136506, -5.643249333745301, -8.796036917488673, 4.37314254464343, -1.936251266181169, -8.344102782999903, 6.839110125226584, -0.9370696927630833, -7.470830878362936, 3.031911360302104, -1.0737126994055943, -11.518181714886179, 3.411366235189062, -1.606600026345168, -13.291579974288439, 5.387032531758619, -2.161483569696115, -11.89657330027607, 2.6838102799063304, 0.29912755691209847, -11.682967058485556, 1.4188410743527857, -3.680586231643167, -10.84603021747895, -1.1817281418794523, -2.775528516603267, -11.00608959607948, -2.8904298943958278, -4.823317809330026, -10.109284815099523, -5.838595397759848, -4.199168292715124, -7.126428428430173, -5.101327205622084, -3.412637507430108, -4.789610642109341, -6.880013086240754, -2.3955801534540253, -2.367451335375167, -5.3690712214661085, -3.7297636983684215, -2.430234414950133, -5.129504761625711, -6.3823736863519835, -0.03945588999111317, -3.7043356044561593, -7.057333439324774, 0.0669202724345226, -1.8904977167729056, -6.098565848652644, 0.43494608643021293, -3.406819155556406, -9.885663072287521, 2.1541362670722317, -1.3410893869626541, -10.278686716229624, -1.2721207558078425, -3.0862607296436084, -11.009321934552574, 1.7297406386098706, -5.952052865113709, -10.482476392581312, 3.2788750779872053, -6.010219219813112, -12.692445176979875, 0.2753494563625238, -7.42224257935455, -10.63266191312571, 3.308209033304379, -6.353634470551697, -8.101969051002033, 5.185726460513669, -5.488017313868909, -8.241714482841248, 3.684411061111593, -9.102743102748365, -7.526908849372077, 5.733335390881819, -10.340562813494701, -8.443041612088416, 6.057421025730185, -12.876096679197262, -7.893606787124684, 4.253672832268648, -14.13063702762768, -6.414227363055589, 2.125233934466167, -12.825893827139891, -5.503330455150586, 0.24501493102648889, -14.326299150280704, -3.9543800072252853, -1.8484271730207653, -13.142952563953367, -3.1549170233675, 0.7331140163129267, -16.577583487812795, -3.516559373045568, 1.895555300339262, -10.280036236888016, -6.0854650395184615, 2.002810755179722, -5.305750220345921, -6.117641331174562, -4.732832510074314, -9.417616802322776, -3.7335742461402415, -4.451057536018887, -6.661665338726866, 0.38777848261892195, -10.134649256976955, -7.245246121287708, -6.649888982993345, -11.521369965625498, -6.704877404576436, -1.8983010025940057, -13.574889487241386, 1.3190537431727773, -4.499396963423277, -9.975424767044862, 2.2656966471387663, -5.658887183395424, 3.6766993167393935, 5.676865548767918, -9.273230162649439, 2.2786691974941697, 2.6938209390743952, -8.826235141525803, -2.1611813276741128, 11.454501929428075, -6.997321007255244, -5.929004831888811, -0.09735097388105804, -5.837799287300802, -8.497241464460886, 6.729164667319428, 0.8864379741740814, -12.948216469311946, 6.764762000431069, -0.9996854565010734, -12.056589333339328, -1.8277039647197848, -1.2168226761939034, -8.880021442266324, -1.097684741125324, -2.112225367501939, -2.4734321293914663, -7.013359241069727, -7.26279936765086, -4.11765525924513, -4.09762201475265, -7.00356647100795, 2.4565195831661217, -1.2048843079215412, -12.081274993938889, 2.21437677425305, -5.625130410929716, -14.134775098231435, 7.043438944009918, -9.247467795483091, -9.574977514007598, 7.699516012422219, -13.866489601371955, -8.617767323242747, 4.463130281915992, -16.1194971077568, -5.9665857007480865, -2.499736305986717, -11.311733871651198, -3.382832383039681, -3.056233026828045, -14.207038777270865, -2.1183910598992908, 0.3366755249755849, -9.109376053912623, -5.455788412108619], 'id': 122268012, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]', 'molecular_formula': 'C21H26N7O14P2', 'molecule_hash': '6aa28bb62db4f7a0c9e93699e277413fec494a08'}, 'molecular_charge': -1.0, 'molecular_multiplicity': 1, 'name': 'C21H26N7O14P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmp9_y4gstq_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-hm5ds *** at Wed Sep 18 08:32:32 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 37, 43 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 29, 32, 35, 38-42, 45 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 28, 31, 34, 36, 51, 53-70 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25, 30, 33, 44, 46-50, 52 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------- --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-18 12:04 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	211	104	0	3	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18529	93	87	103	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 80 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175788, 137175789, 137175797, 137175800, 137175802, 137175805, 137175807, 137175821, 137175826, 137175829, 137175830, 137175836, 137175839, 137175840, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175997, 137176031, 137176032, 137176033, 137176038, 137176040, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176068, 137176070, 137176071, 137176073, 137176075, 137176076, 137176077, 137176079, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176098, 137176100, 137176101, 137176106, 137176107, 137176110, 137176118, 137176119, 137176125, 137176127, 137176128, 137176130, 137176131, 137176132, 137176135, 137176137, 137176140, 137176143, 137176145, 137176147, 137176150, 137176153, 137176154, 137176155} ------------------------------------- ------------------------------------- count : 5 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175937, 137176039, 137176044, 137175791, 137175923} ------------------------------------- ------------------------------------- count : 3 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137230744, 137175940, 137190303} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 13 August 2024 06:33AM Process ID: 2980 Host: openff-qca-qm-lw-largemem-5965789fb8-mq6lk PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 52, 1.0], [0, 53, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 54, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 55, 1.0], [9, 10, 1.0], [10, 51, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 56, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 57, 1.0], [18, 19, 1.0], [18, 50, 1.0], [18, 51, 1.0], [19, 20, 1.0], [19, 58, 1.0], [19, 59, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 48, 1.0], [21, 49, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 46, 1.0], [23, 47, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 60, 1.0], [25, 61, 1.0], [26, 45, 1.0], [26, 27, 1.0], [26, 28, 1.0], [28, 29, 1.0], [28, 30, 1.0], [28, 31, 1.0], [29, 62, 1.0], [31, 32, 1.0], [31, 33, 1.0], [31, 34, 1.0], [32, 63, 1.0], [34, 35, 1.0], [34, 36, 1.0], [34, 45, 1.0], [36, 44, 1.0], [36, 37, 2.0], [37, 38, 1.0], [37, 64, 1.0], [38, 39, 2.0], [38, 65, 1.0], [39, 40, 1.0], [39, 66, 1.0], [40, 41, 1.0], [40, 44, 2.0], [41, 42, 1.0], [41, 43, 2.0], [42, 67, 1.0], [42, 68, 1.0], [44, 69, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.135747883343109, -16.922375729724827, -5.728859069260322, 3.751875319949209, -17.944039169727958, -6.264586989607377, 3.4844433313095484, -20.46922089745368, -6.569617646695701, 1.1394279285686184, -21.35516438895582, -7.08352437895941, -1.0404710976730718, -20.05680221323318, -7.346266632830055, -0.643046789399412, -17.573459214151516, -7.021764364251388, 1.6379487279905351, -16.392482664129336, -6.489001046193954, 1.3189557385113102, -13.824007757757386, -6.284320031986719, -1.1102970780011037, -13.453943386040061, -6.6856850957565745, -2.3815477598493646, -15.66545707505601, -7.140847666959242, -5.090662818003795, -15.909734789124688, -7.647609138647805, -5.6541337569908565, -17.7537434355949, -6.789886310770377, -5.770334623088056, -15.768526711158207, -10.454278711251142, -7.657116437791119, -17.616619458273306, -10.997187935623707, -4.156594022918935, -16.089052662122704, -11.65602807094194, -6.804697713042863, -13.104109706067057, -10.725866930757961, -8.509177806704773, -12.863941664303788, -12.768344709800898, -5.212239033021632, -11.717528417690517, -11.103083798515115, -8.043947998816178, -12.669026853113788, -8.171703600875343, -8.303968381635281, -9.897981396413712, -7.47898463742711, -9.467505927286071, -9.720568748771992, -5.076128834789787, -9.96900331961806, -6.923063084744258, -3.8545360004730087, -7.119394911145663, -6.356710942149141, -2.798210245555863, -5.414727216963957, -7.909038535271508, -0.7407335620302227, -2.877814525902288, -6.139503407310346, -0.775144512564395, -1.5568979571351833, -5.823580318072422, -3.0830431507062657, 0.7241279727288364, -4.134490999255732, -2.626569903829919, 0.11105685152593915, -2.3186675978518583, -1.833641187761632, 2.351918843946714, -3.772259836588471, -4.973655911608872, 3.7145489793587516, -1.4546204332801784, -4.737318459077322, 1.2925675295408454, -3.709215936829136, -6.748331769143062, 4.167659491533103, -5.983608198955884, -4.788486909953244, 6.430883685333082, -5.599884587437233, -6.159910180917978, 3.258105628004693, -7.715141898200786, -5.4782155208645005, 4.638086677513522, -6.125625598113397, -1.951202758325374, 6.197895787995206, -4.852994769650622, -1.2926563208906912, 5.4127475005695596, -8.727955496026738, -1.0831340481785707, 7.872334961009341, -9.347716686844736, -1.0246032558379168, 8.601790929211996, -11.737005155692076, -0.22714608492839258, 6.75098672685721, -13.461097477670751, 0.502354109899577, 4.212533596096049, -12.767398916626176, 0.4219264995979198, 2.25383556213788, -14.547509414846923, 1.182612824310837, -0.2515762946431891, -13.76848610008282, 1.066588129761573, 2.8029412853290228, -16.700147543760593, 1.9461871249658205, 3.5928756620296416, -10.353093372773122, -0.3903756162390398, 2.3173851991173744, -5.3494075403748695, -0.7699015407361487, -4.724831421454543, -10.445074178882415, -1.8697474233688731, -6.654956206963676, -7.7372727461856, 1.8248814380712404, -11.729579091893461, -7.221944799990578, -1.625264290510501, -10.553831673884218, -5.060747882657925, -5.942705179432172, -9.90905720569752, -13.597421479774125, -8.06667473449543, -6.424991488401231, -13.907206207233973, -6.375242643373181, 7.642607027070436, -18.07104243720548, -5.480928301073909, 6.332677658675332, -15.048666914133461, -5.409903318935834, 0.9954343672983279, -23.38742756096236, -7.316566506072568, -2.0537243865300217, -11.641232224223337, -6.669072449217681, -8.05294006930114, -17.48358866793449, -12.787452098132537, -7.576415787983859, -13.312052534748283, -14.27954289810283, -9.469622701507804, -8.921840854329531, -8.873041914030892, -6.441105743105255, -9.015140473553217, -7.395794535271935, -0.9494770424494628, -7.679270195169053, -3.7691637715358, -2.829948910044572, -4.973571072180363, -4.4752543450981195, 4.726089052569554, -1.288318707401231, -6.254891991254418, 5.967694598497067, -5.3601789407108, -7.923242529158688, 9.210346191629455, -7.915888644544189, -1.6165244490548034, 10.584859485122573, -12.253462280642479, -0.17526621821609842, 7.3026742803876585, -15.337026533522247, 1.129454812020723, -0.7826568071876778, -12.013432556694259, 0.5087018358828127, -1.6768328709266964, -14.932045784175, 1.6056523733811838, 1.6668448645207443, -9.667697584645566, -0.5036046027470203], 'id': 122268011, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]', 'molecular_formula': 'C21H26N7O14P2', 'molecule_hash': 'e6815e43db18e009b32b23072d6149b0d0b8ce9b'}, 'molecular_charge': -1.0, 'molecular_multiplicity': 1, 'name': 'C21H26N7O14P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpy1y9gaed_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-mq6lk *** at Tue Aug 13 06:33:11 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 37, 43 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 29, 32, 35, 38-42, 45 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 28, 31, 34, 36, 51, 53-70 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25, 30, 33, 44, 46-50, 52 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 6.135747883343 -16.922375729725 -5.728859069260 14.003074004430 C 3.751875319949 -17.944039169728 -6.264586989607 12.000000000000 N 3.484443331310 -20.469220897454 -6.569617646696 14.003074004430 C 1.139427928569 -21.355164388956 -7.083524378959 12.000000000000 N -1.040471097673 -20.056802213233 -7.346266632830 14.003074004430 C -0.643046789399 -17.573459214152 -7.021764364251 12.000000000000 C 1.637948727991 -16.392482664129 -6.489001046194 12.000000000000 N 1.318955738511 -13.824007757757 -6.284320031987 14.003074004430 C -1.110297078001 -13.453943386040 -6.685685095757 12.000000000000 N -2.381547759849 -15.665457075056 -7.140847666959 14.003074004430 C -5.090662818004 -15.909734789125 -7.647609138648 12.000000000000 H -5.654133756991 -17.753743435595 -6.789886310770 1.007825032230 C -5.770334623088 -15.768526711158 -10.454278711251 12.000000000000 O -7.657116437791 -17.616619458273 -10.997187935624 15.994914619570 H -4.156594022919 -16.089052662123 -11.656028070942 1.007825032230 C -6.804697713043 -13.104109706067 -10.725866930758 12.000000000000 O -8.509177806705 -12.863941664304 -12.768344709801 15.994914619570 H -5.212239033022 -11.717528417691 -11.103083798515 1.007825032230 C -8.043947998816 -12.669026853114 -8.171703600875 12.000000000000 C -8.303968381635 -9.897981396414 -7.478984637427 12.000000000000 O -9.467505927286 -9.720568748772 -5.076128834790 15.994914619570 P -9.969003319618 -6.923063084744 -3.854536000473 30.973761998420 O -7.119394911146 -6.356710942149 -2.798210245556 15.994914619570 P -5.414727216964 -7.909038535272 -0.740733562030 30.973761998420 O -2.877814525902 -6.139503407310 -0.775144512564 15.994914619570 C -1.556897957135 -5.823580318072 -3.083043150706 12.000000000000 C 0.724127972729 -4.134490999256 -2.626569903830 12.000000000000 H 0.111056851526 -2.318667597852 -1.833641187762 1.007825032230 C 2.351918843947 -3.772259836588 -4.973655911609 12.000000000000 O 3.714548979359 -1.454620433280 -4.737318459077 15.994914619570 H 1.292567529541 -3.709215936829 -6.748331769143 1.007825032230 C 4.167659491533 -5.983608198956 -4.788486909953 12.000000000000 O 6.430883685333 -5.599884587437 -6.159910180918 15.994914619570 H 3.258105628005 -7.715141898201 -5.478215520865 1.007825032230 C 4.638086677514 -6.125625598113 -1.951202758325 12.000000000000 H 6.197895787995 -4.852994769651 -1.292656320891 1.007825032230 N 5.412747500570 -8.727955496027 -1.083134048179 14.003074004430 C 7.872334961009 -9.347716686845 -1.024603255838 12.000000000000 C 8.601790929212 -11.737005155692 -0.227146084928 12.000000000000 C 6.750986726857 -13.461097477671 0.502354109900 12.000000000000 C 4.212533596096 -12.767398916626 0.421926499598 12.000000000000 C 2.253835562138 -14.547509414847 1.182612824311 12.000000000000 N -0.251576294643 -13.768486100083 1.066588129762 14.003074004430 O 2.802941285329 -16.700147543761 1.946187124966 15.994914619570 C 3.592875662030 -10.353093372773 -0.390375616239 12.000000000000 O 2.317385199117 -5.349407540375 -0.769901540736 15.994914619570 O -4.724831421455 -10.445074178882 -1.869747423369 15.994914619570 O -6.654956206964 -7.737272746186 1.824881438071 15.994914619570 O -11.729579091893 -7.221944799991 -1.625264290511 15.994914619570 O -10.553831673884 -5.060747882658 -5.942705179432 15.994914619570 H -9.909057205698 -13.597421479774 -8.066674734495 1.007825032230 O -6.424991488401 -13.907206207234 -6.375242643373 15.994914619570 H 7.642607027070 -18.071042437205 -5.480928301074 1.007825032230 H 6.332677658675 -15.048666914133 -5.409903318936 1.007825032230 H 0.995434367298 -23.387427560962 -7.316566506073 1.007825032230 H -2.053724386530 -11.641232224223 -6.669072449218 1.007825032230 H -8.052940069301 -17.483588667934 -12.787452098133 1.007825032230 H -7.576415787984 -13.312052534748 -14.279542898103 1.007825032230 H -9.469622701508 -8.921840854330 -8.873041914031 1.007825032230 H -6.441105743105 -9.015140473553 -7.395794535272 1.007825032230 H -0.949477042449 -7.679270195169 -3.769163771536 1.007825032230 H -2.829948910045 -4.973571072180 -4.475254345098 1.007825032230 H 4.726089052570 -1.288318707401 -6.254891991254 1.007825032230 H 5.967694598497 -5.360178940711 -7.923242529159 1.007825032230 H 9.210346191629 -7.915888644544 -1.616524449055 1.007825032230 H 10.584859485123 -12.253462280642 -0.175266218216 1.007825032230 H 7.302674280388 -15.337026533522 1.129454812021 1.007825032230 H -0.782656807188 -12.013432556694 0.508701835883 1.007825032230 H -1.676832870927 -14.932045784175 1.605652373381 1.007825032230 H 1.666844864521 -9.667697584646 -0.503604602747 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00208 B = 0.00051 C = 0.00044 [cm^-1] Rotational constants: A = 62.20987 B = 15.20813 C = 13.24622 [MHz] Nuclear repulsion = 6520.740004717811644 Charge = -1 Multiplicity = 1 Electrons = 344 Nalpha = 172 Nbeta = 172 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 320 Number of basis functions: 676 Number of Cartesian functions: 720 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1410055 Total Blocks = 9658 Max Points = 256 Max Functions = 440 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 37, 43 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 29, 32, 35, 38-42, 45 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 18, 28, 31, 34, 36, 51, 53-70 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 21, 23, 25, 30, 33, 44, 46-50, 52 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1282 Number of basis functions: 3916 Number of Cartesian functions: 4652 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.3% of DFT collocation blocks in 0.416 [GiB]. Minimum eigenvalue in the overlap matrix is 8.0821446685E-04. Reciprocal condition number of the overlap matrix is 1.1434261043E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 676 676 ------------------------- Total 676 676 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2935.36084601080302 -2.93536e+03 0.00000e+00 @DF-RKS iter 1: -2932.86923759398314 2.49161e+00 3.51164e-03 ADIIS/DIIS @DF-RKS iter 2: -2907.19178679560764 2.56775e+01 7.46665e-03 ADIIS/DIIS @DF-RKS iter 3: -2890.34080397690013 1.68510e+01 9.09186e-03 ADIIS/DIIS @DF-RKS iter 4: -2934.90503849876177 -4.45642e+01 1.66629e-03 ADIIS/DIIS @DF-RKS iter 5: -2935.33536043094318 -4.30322e-01 9.92010e-04 ADIIS/DIIS @DF-RKS iter 6: -2935.50675339319650 -1.71393e-01 4.70473e-04 ADIIS/DIIS @DF-RKS iter 7: -2935.54958061505340 -4.28272e-02 2.45030e-04 ADIIS/DIIS @DF-RKS iter 8: -2934.60993776662281 9.39643e-01 1.31276e-03 ADIIS/DIIS @DF-RKS iter 9: -2934.71453764411672 -1.04600e-01 1.20264e-03 ADIIS/DIIS @DF-RKS iter 10: -2934.72372909494698 -9.19145e-03 1.19570e-03 ADIIS/DIIS @DF-RKS iter 11: -2934.70699533447123 1.67338e-02 1.21829e-03 ADIIS/DIIS @DF-RKS iter 12: -2935.55489329964848 -8.47898e-01 1.97233e-04 ADIIS/DIIS @DF-RKS iter 13: -2935.56063934037820 -5.74604e-03 1.24948e-04 ADIIS/DIIS @DF-RKS iter 14: -2934.68596546118806 8.74674e-01 1.24633e-03 ADIIS/DIIS @DF-RKS iter 15: -2934.72368528236302 -3.77198e-02 1.21802e-03 ADIIS/DIIS @DF-RKS iter 16: -2934.69761144752556 2.60738e-02 1.23458e-03 ADIIS/DIIS @DF-RKS iter 17: -2934.70579000728003 -8.17856e-03 1.23060e-03 ADIIS/DIIS @DF-RKS iter 18: -2934.69217607235714 1.36139e-02 1.23718e-03 ADIIS/DIIS @DF-RKS iter 19: -2935.56122931398340 -8.69053e-01 1.17891e-04 ADIIS/DIIS @DF-RKS iter 20: -2934.74726640283279 8.13963e-01 1.21922e-03 ADIIS/DIIS @DF-RKS iter 21: -2934.70528204821721 4.19844e-02 1.22240e-03 ADIIS/DIIS @DF-RKS iter 22: -2934.71925248168282 -1.39704e-02 1.22977e-03 ADIIS/DIIS @DF-RKS iter 23: -2934.74924427592214 -2.99918e-02 1.22060e-03 ADIIS/DIIS @DF-RKS iter 24: -2934.77148327051373 -2.22390e-02 1.22070e-03 ADIIS/DIIS @DF-RKS iter 25: -2934.75627025040967 1.52130e-02 1.22309e-03 ADIIS/DIIS @DF-RKS iter 26: -2934.75927705441472 -3.00680e-03 1.21752e-03 ADIIS/DIIS @DF-RKS iter 27: -2934.74369881667781 1.55782e-02 1.22606e-03 ADIIS/DIIS @DF-RKS iter 28: -2934.73900573143510 4.69309e-03 1.22471e-03 ADIIS/DIIS @DF-RKS iter 29: -2934.73440807993893 4.59765e-03 1.22564e-03 ADIIS/DIIS @DF-RKS iter 30: -2909.25800837469205 2.54764e+01 6.71880e-03 ADIIS/DIIS @DF-RKS iter 31: -2935.09354152265769 -2.58355e+01 1.48497e-03 ADIIS/DIIS @DF-RKS iter 32: -2935.44903781918129 -3.55496e-01 6.23741e-04 ADIIS/DIIS @DF-RKS iter 33: -2935.49763564099067 -4.85978e-02 4.98485e-04 ADIIS/DIIS @DF-RKS iter 34: -2935.52422925864494 -2.65936e-02 3.81278e-04 ADIIS/DIIS @DF-RKS iter 35: -2935.55415391298084 -2.99247e-02 2.03266e-04 ADIIS/DIIS @DF-RKS iter 36: -2934.63309031480321 9.21064e-01 1.28706e-03 ADIIS/DIIS @DF-RKS iter 37: -2934.63880144033328 -5.71113e-03 1.28092e-03 ADIIS/DIIS @DF-RKS iter 38: -2934.64704599019888 -8.24455e-03 1.27316e-03 ADIIS/DIIS @DF-RKS iter 39: -2934.64580334899847 1.24264e-03 1.27378e-03 ADIIS/DIIS @DF-RKS iter 40: -2934.64989587998480 -4.09253e-03 1.27494e-03 ADIIS/DIIS @DF-RKS iter 41: -2934.64947694036755 4.18940e-04 1.27641e-03 ADIIS/DIIS @DF-RKS iter 42: -2935.55494608127128 -9.05469e-01 1.87992e-04 ADIIS/DIIS @DF-RKS iter 43: -2934.66462281272516 8.90323e-01 1.26266e-03 ADIIS/DIIS @DF-RKS iter 44: -2934.68700214944329 -2.23793e-02 1.24312e-03 ADIIS/DIIS @DF-RKS iter 45: -2935.55921196543704 -8.72210e-01 1.42431e-04 ADIIS/DIIS @DF-RKS iter 46: -2935.56142061474065 -2.20865e-03 1.11298e-04 ADIIS/DIIS @DF-RKS iter 47: -2934.71850392786064 8.42917e-01 1.22581e-03 ADIIS/DIIS @DF-RKS iter 48: -2934.71766352583563 8.40402e-04 1.22623e-03 ADIIS/DIIS @DF-RKS iter 49: -2934.72296562558995 -5.30210e-03 1.22308e-03 ADIIS/DIIS @DF-RKS iter 50: -2934.72390167948834 -9.36054e-04 1.21797e-03 ADIIS/DIIS @DF-RKS iter 51: -2934.71142855730113 1.24731e-02 1.22210e-03 ADIIS/DIIS @DF-RKS iter 52: -2934.73973696775556 -2.83084e-02 1.21076e-03 ADIIS/DIIS @DF-RKS iter 53: -2934.74197345856874 -2.23649e-03 1.21783e-03 ADIIS/DIIS @DF-RKS iter 54: -2934.73697458214519 4.99888e-03 1.21714e-03 ADIIS/DIIS @DF-RKS iter 55: -2934.74362353015431 -6.64895e-03 1.21338e-03 ADIIS/DIIS @DF-RKS iter 56: -2934.71910628308615 2.45172e-02 1.22497e-03 ADIIS/DIIS @DF-RKS iter 57: -2925.27943625676244 9.43967e+00 4.42895e-03 ADIIS/DIIS @DF-RKS iter 58: -2935.33628173405077 -1.00568e+01 1.00967e-03 ADIIS/DIIS @DF-RKS iter 59: -2935.46552400101655 -1.29242e-01 5.91665e-04 ADIIS/DIIS @DF-RKS iter 60: -2935.50617918339367 -4.06552e-02 4.60976e-04 ADIIS/DIIS @DF-RKS iter 61: -2935.52794450313695 -2.17653e-02 3.66811e-04 ADIIS/DIIS @DF-RKS iter 62: -2935.54779134050386 -1.98468e-02 2.48765e-04 ADIIS/DIIS @DF-RKS iter 63: -2934.71734877925428 8.30443e-01 1.22124e-03 ADIIS/DIIS @DF-RKS iter 64: -2934.70761662911173 9.73215e-03 1.22850e-03 ADIIS/DIIS @DF-RKS iter 65: -2934.70811242726677 -4.95798e-04 1.22674e-03 ADIIS/DIIS @DF-RKS iter 66: -2935.56030293755248 -8.52191e-01 1.32944e-04 ADIIS/DIIS @DF-RKS iter 67: -2931.29933783935439 4.26097e+00 2.62007e-03 ADIIS/DIIS @DF-RKS iter 68: -2931.31375749023891 -1.44197e-02 2.61573e-03 ADIIS/DIIS @DF-RKS iter 69: -2934.61557257241839 -3.30182e+00 1.32172e-03 ADIIS/DIIS @DF-RKS iter 70: -2934.64450868168478 -2.89361e-02 1.28415e-03 ADIIS/DIIS @DF-RKS iter 71: -2934.66701623075915 -2.25075e-02 1.26564e-03 ADIIS/DIIS @DF-RKS iter 72: -2934.79965790585766 -1.32642e-01 1.17273e-03 ADIIS/DIIS @DF-RKS iter 73: -2934.68043949403454 1.19218e-01 1.24904e-03 ADIIS/DIIS @DF-RKS iter 74: -2934.68490194300011 -4.46245e-03 1.24018e-03 ADIIS/DIIS @DF-RKS iter 75: -2934.69920781017436 -1.43059e-02 1.22819e-03 ADIIS/DIIS @DF-RKS iter 76: -2934.71721943320972 -1.80116e-02 1.23106e-03 ADIIS/DIIS @DF-RKS iter 77: -2934.95250023689869 -2.35281e-01 1.56264e-03 ADIIS/DIIS @DF-RKS iter 78: -2935.42470636893631 -4.72206e-01 7.07711e-04 ADIIS/DIIS @DF-RKS iter 79: -2935.49504096714236 -7.03346e-02 5.03261e-04 ADIIS/DIIS @DF-RKS iter 80: -2935.53582537465536 -4.07844e-02 3.18756e-04 ADIIS/DIIS @DF-RKS iter 81: -2934.70486354986042 8.30962e-01 1.22801e-03 ADIIS/DIIS @DF-RKS iter 82: -2934.69681282233660 8.05073e-03 1.22722e-03 ADIIS/DIIS @DF-RKS iter 83: -2935.55967798665552 -8.62865e-01 1.36602e-04 ADIIS/DIIS @DF-RKS iter 84: -2934.60505570232590 9.54622e-01 1.32372e-03 ADIIS/DIIS @DF-RKS iter 85: -2934.60510787894555 -5.21766e-05 1.32117e-03 ADIIS/DIIS @DF-RKS iter 86: -2934.60566864370730 -5.60765e-04 1.32112e-03 ADIIS/DIIS @DF-RKS iter 87: -2934.60601371564690 -3.45072e-04 1.31913e-03 ADIIS/DIIS @DF-RKS iter 88: -2934.63708502771215 -3.10713e-02 1.29072e-03 ADIIS/DIIS @DF-RKS iter 89: -2934.62790999066965 9.17504e-03 1.29962e-03 ADIIS/DIIS @DF-RKS iter 90: -2934.80574812743816 -1.77838e-01 1.17379e-03 ADIIS/DIIS @DF-RKS iter 91: -2934.70841809189278 9.73300e-02 1.23025e-03 ADIIS/DIIS @DF-RKS iter 92: -2934.70380021506890 4.61788e-03 1.22854e-03 ADIIS/DIIS @DF-RKS iter 93: -2934.72803735042771 -2.42371e-02 1.21478e-03 ADIIS/DIIS @DF-RKS iter 94: -2931.46276534006029 3.26527e+00 2.86082e-03 ADIIS/DIIS @DF-RKS iter 95: -2935.37961960909570 -3.91685e+00 8.87248e-04 ADIIS/DIIS @DF-RKS iter 96: -2935.47610856155598 -9.64890e-02 5.44598e-04 ADIIS/DIIS @DF-RKS iter 97: -2935.52060758141761 -4.44990e-02 3.92733e-04 ADIIS/DIIS @DF-RKS iter 98: -2935.54010576960172 -1.94982e-02 2.95401e-04 ADIIS/DIIS @DF-RKS iter 99: -2935.55700282718681 -1.68971e-02 1.72819e-04 ADIIS/DIIS @DF-RKS iter 100: -2934.60811530585079 9.48888e-01 1.31977e-03 ADIIS/DIIS @DF-RKS iter 101: -2934.61265775728452 -4.54245e-03 1.31335e-03 ADIIS/DIIS @DF-RKS iter 102: -2934.61091435940762 1.74340e-03 1.31490e-03 ADIIS/DIIS @DF-RKS iter 103: -2934.61266900725332 -1.75465e-03 1.31355e-03 ADIIS/DIIS @DF-RKS iter 104: -2934.62353448747717 -1.08655e-02 1.30392e-03 ADIIS/DIIS @DF-RKS iter 105: -2934.61994235066504 3.59214e-03 1.30985e-03 ADIIS/DIIS @DF-RKS iter 106: -2934.69684817618372 -7.69058e-02 1.24991e-03 ADIIS/DIIS @DF-RKS iter 107: -2935.55831076463983 -8.61463e-01 1.56596e-04 ADIIS/DIIS @DF-RKS iter 108: -2935.56007536341531 -1.76460e-03 1.31320e-04 ADIIS/DIIS @DF-RKS iter 109: -2935.56255230330999 -2.47694e-03 1.06644e-04 ADIIS/DIIS @DF-RKS iter 110: -2934.76961012130960 7.92942e-01 1.22895e-03 ADIIS/DIIS @DF-RKS iter 111: -2934.76937519807689 2.34923e-04 1.20694e-03 ADIIS/DIIS @DF-RKS iter 112: -2934.82216058569793 -5.27854e-02 1.22088e-03 ADIIS/DIIS @DF-RKS iter 113: -2934.74384845525447 7.83121e-02 1.22785e-03 ADIIS/DIIS @DF-RKS iter 114: -2934.74362287827262 2.25577e-04 1.23063e-03 ADIIS/DIIS @DF-RKS iter 115: -2934.72990880268844 1.37141e-02 1.23677e-03 ADIIS/DIIS @DF-RKS iter 116: -2934.76013962821162 -3.02308e-02 1.22771e-03 ADIIS/DIIS @DF-RKS iter 117: -2934.79387844508028 -3.37388e-02 1.22936e-03 ADIIS/DIIS @DF-RKS iter 118: -2934.75938783416677 3.44906e-02 1.23343e-03 ADIIS/DIIS @DF-RKS iter 119: -2934.75166396125860 7.72387e-03 1.23535e-03 ADIIS/DIIS @DF-RKS iter 120: -2925.69793825505349 9.05373e+00 4.23592e-03 ADIIS/DIIS @DF-RKS iter 121: -2935.35777334091199 -9.65984e+00 9.59747e-04 ADIIS/DIIS @DF-RKS iter 122: -2935.48426274622580 -1.26489e-01 5.22862e-04 ADIIS/DIIS @DF-RKS iter 123: -2935.51670680852794 -3.24441e-02 4.11168e-04 ADIIS/DIIS @DF-RKS iter 124: -2935.53681030555254 -2.01035e-02 3.18358e-04 ADIIS/DIIS @DF-RKS iter 125: -2935.55497674410572 -1.81664e-02 1.85689e-04 ADIIS/DIIS @DF-RKS iter 126: -2934.65360041380882 9.01376e-01 1.27266e-03 ADIIS/DIIS @DF-RKS iter 127: -2934.67434578755274 -2.07454e-02 1.24352e-03 ADIIS/DIIS @DF-RKS iter 128: -2934.65669096376405 1.76548e-02 1.27239e-03 ADIIS/DIIS @DF-RKS iter 129: -2934.66777162112703 -1.10807e-02 1.26289e-03 ADIIS/DIIS @DF-RKS iter 130: -2934.67022144776593 -2.44983e-03 1.26083e-03 ADIIS/DIIS @DF-RKS iter 131: -2934.66014049516525 1.00810e-02 1.27024e-03 ADIIS/DIIS @DF-RKS iter 132: -2935.55957734596495 -8.99437e-01 1.40587e-04 ADIIS/DIIS @DF-RKS iter 133: -2934.62858335893816 9.30994e-01 1.29572e-03 ADIIS/DIIS @DF-RKS iter 134: -2934.70942900775026 -8.08456e-02 1.22826e-03 ADIIS/DIIS @DF-RKS iter 135: -2935.56101401194928 -8.51585e-01 1.18799e-04 ADIIS/DIIS @DF-RKS iter 136: -2934.74304901239202 8.17965e-01 1.21695e-03 ADIIS/DIIS @DF-RKS iter 137: -2934.73275734631625 1.02917e-02 1.22258e-03 ADIIS/DIIS @DF-RKS iter 138: -2934.70351032927965 2.92470e-02 1.22250e-03 ADIIS/DIIS @DF-RKS iter 139: -2934.72669151269201 -2.31812e-02 1.22485e-03 ADIIS/DIIS @DF-RKS iter 140: -2934.72693651849386 -2.45006e-04 1.22630e-03 ADIIS/DIIS @DF-RKS iter 141: -2934.73468552392114 -7.74901e-03 1.22197e-03 ADIIS/DIIS @DF-RKS iter 142: -2934.71345806313093 2.12275e-02 1.23590e-03 ADIIS/DIIS @DF-RKS iter 143: -2934.72879517412048 -1.53371e-02 1.23259e-03 ADIIS/DIIS @DF-RKS iter 144: -2934.74858739592401 -1.97922e-02 1.22386e-03 ADIIS/DIIS @DF-RKS iter 145: -2934.75625785578677 -7.67046e-03 1.22087e-03 ADIIS/DIIS @DF-RKS iter 146: -2917.78335677158748 1.69729e+01 5.56052e-03 ADIIS/DIIS @DF-RKS iter 147: -2935.25346303276956 -1.74701e+01 1.20681e-03 ADIIS/DIIS @DF-RKS iter 148: -2935.46756131104894 -2.14098e-01 5.71948e-04 ADIIS/DIIS @DF-RKS iter 149: -2935.50218956617255 -3.46283e-02 4.81796e-04 ADIIS/DIIS @DF-RKS iter 150: -2935.52485953869700 -2.26700e-02 3.75531e-04 ADIIS/DIIS @DF-RKS iter 151: -2935.55122277483997 -2.63632e-02 2.25466e-04 ADIIS/DIIS @DF-RKS iter 152: -2934.70988461692286 8.41338e-01 1.22364e-03 ADIIS/DIIS @DF-RKS iter 153: -2934.66840872515377 4.14759e-02 1.26899e-03 ADIIS/DIIS @DF-RKS iter 154: -2934.80457399930947 -1.36165e-01 1.16662e-03 ADIIS/DIIS @DF-RKS iter 155: -2934.73864126205581 6.59327e-02 1.21198e-03 ADIIS/DIIS @DF-RKS iter 156: -2934.74442361392357 -5.78235e-03 1.20699e-03 ADIIS/DIIS @DF-RKS iter 157: -2934.71646095340475 2.79627e-02 1.22717e-03 ADIIS/DIIS @DF-RKS iter 158: -2935.55418995914215 -8.37729e-01 1.88869e-04 ADIIS/DIIS @DF-RKS iter 159: -2934.71986286166884 8.34327e-01 1.21389e-03 ADIIS/DIIS @DF-RKS iter 160: -2935.55925846759555 -8.39396e-01 1.43550e-04 ADIIS/DIIS @DF-RKS iter 161: -2935.55956540163606 -3.06934e-04 1.34469e-04 ADIIS/DIIS @DF-RKS iter 162: -2935.56443220340861 -4.86680e-03 8.70348e-05 DIIS @DF-RKS iter 163: -2934.70962458128633 8.54808e-01 1.26306e-03 ADIIS/DIIS @DF-RKS iter 164: -2934.71137874166106 -1.75416e-03 1.27536e-03 ADIIS/DIIS @DF-RKS iter 165: -2934.70143227991866 9.94646e-03 1.27440e-03 ADIIS/DIIS @DF-RKS iter 166: -2934.71108680904717 -9.65453e-03 1.27272e-03 ADIIS/DIIS @DF-RKS iter 167: -2934.69484846205933 1.62383e-02 1.27872e-03 ADIIS/DIIS @DF-RKS iter 168: -2934.69407289482933 7.75567e-04 1.27878e-03 ADIIS/DIIS @DF-RKS iter 169: -2934.75012143687718 -5.60485e-02 1.24444e-03 ADIIS/DIIS @DF-RKS iter 170: -2934.84851716170715 -9.83957e-02 1.21431e-03 ADIIS/DIIS @DF-RKS iter 171: -2934.81631478754298 3.22024e-02 1.22842e-03 ADIIS/DIIS @DF-RKS iter 172: -2934.79161844510554 2.46963e-02 1.23150e-03 ADIIS/DIIS @DF-RKS iter 173: -2926.04557360735862 8.74604e+00 4.17702e-03 ADIIS/DIIS @DF-RKS iter 174: -2935.37259236110003 -9.32702e+00 9.32034e-04 ADIIS/DIIS @DF-RKS iter 175: -2935.48905568776718 -1.16463e-01 5.16522e-04 ADIIS/DIIS @DF-RKS iter 176: -2935.52679638186646 -3.77407e-02 3.68055e-04 ADIIS/DIIS @DF-RKS iter 177: -2935.54316429701112 -1.63679e-02 2.75438e-04 ADIIS/DIIS @DF-RKS iter 178: -2935.56032239528349 -1.71581e-02 1.29236e-04 ADIIS/DIIS @DF-RKS iter 179: -2934.61400336019551 9.46319e-01 1.31387e-03 ADIIS/DIIS @DF-RKS iter 180: -2934.63286150118211 -1.88581e-02 1.28990e-03 ADIIS/DIIS @DF-RKS iter 181: -2934.63261927590020 2.42225e-04 1.29456e-03 ADIIS/DIIS @DF-RKS iter 182: -2934.64040817210025 -7.78890e-03 1.28775e-03 ADIIS/DIIS @DF-RKS iter 183: -2934.62707782334610 1.33303e-02 1.30256e-03 ADIIS/DIIS @DF-RKS iter 184: -2934.61952439954075 7.55342e-03 1.30988e-03 ADIIS/DIIS @DF-RKS iter 185: -2934.70980373473685 -9.02793e-02 1.24150e-03 ADIIS/DIIS @DF-RKS iter 186: -2934.67631901769937 3.34847e-02 1.26100e-03 ADIIS/DIIS @DF-RKS iter 187: -2934.68242495292679 -6.10594e-03 1.25703e-03 ADIIS/DIIS @DF-RKS iter 188: -2934.68762147448115 -5.19652e-03 1.25112e-03 ADIIS/DIIS @DF-RKS iter 189: -2925.92547817302511 8.76214e+00 4.15447e-03 ADIIS/DIIS @DF-RKS iter 190: -2935.31772735888126 -9.39225e+00 1.07328e-03 ADIIS/DIIS @DF-RKS iter 191: -2935.44396005874978 -1.26233e-01 6.55931e-04 ADIIS/DIIS @DF-RKS iter 192: -2935.49564115215117 -5.16811e-02 4.99024e-04 ADIIS/DIIS @DF-RKS iter 193: -2935.53353269902664 -3.78915e-02 3.39649e-04 ADIIS/DIIS @DF-RKS iter 194: -2935.54757308370745 -1.40404e-02 2.55305e-04 ADIIS/DIIS @DF-RKS iter 195: -2934.61859332462700 9.28980e-01 1.30533e-03 ADIIS/DIIS @DF-RKS iter 196: -2934.62021693054066 -1.62361e-03 1.30375e-03 ADIIS/DIIS @DF-RKS iter 197: -2934.62146859107770 -1.25166e-03 1.30323e-03 ADIIS/DIIS @DF-RKS iter 198: -2934.62050088801016 9.67703e-04 1.30409e-03 ADIIS/DIIS @DF-RKS iter 199: -2934.62644757534781 -5.94669e-03 1.29794e-03 ADIIS/DIIS @DF-RKS iter 200: -2934.61914842861006 7.29915e-03 1.30907e-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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137175986} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 12 September 2024 06:30PM Process ID: 62 Host: openff-qca-qm-jw-phos-659c487567-xrq9n PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.2275248857060275, 6.303001243871539, -3.4290986676748356, -0.26526248710249817, 7.2022221098486385, -3.410990818549023, -0.7170220009774907, 9.719052447988648, -3.3471777609309914, -3.1614195727495242, 10.479092632194066, -3.333327136775035, -5.280363094163418, 9.06045222854682, -3.374067516190308, -4.699613596205645, 6.592773248313813, -3.436441951863538, -2.299432734487366, 5.534321492846198, -3.4588973912646646, -2.4374247283070067, 2.9436956361666473, -3.5276398075490296, -4.875438372227543, 2.439402311338018, -3.5459823468342577, -6.325299296959671, 4.585625548570915, -3.492776758119292, -9.085019243937657, 4.681235950851805, -3.5024241601323896, -9.593860967339877, 6.427535491609368, -4.55949740244139, -10.271105539414826, 4.606299025639352, -0.883975930197281, -10.362725024725194, 7.026362584957228, 0.2369365147524986, -10.680423504019084, 7.236193229740596, 3.3468730417207198, -10.702764414770412, 10.077684874200289, 3.8413672172764723, -8.367130679611945, 5.876207618195295, 4.410185638050971, -13.19032591219842, 5.927373986293814, 3.909602414035836, -9.226925478643535, 3.3291229837907794, 0.3707665852370336, -12.866420691820643, 3.5354793729283025, -1.4648949992601101, -14.430979280429634, 5.476146849991827, -2.49901653352265, -13.826526154731818, 2.7629993062693377, 0.19510925450468847, -12.285067073356789, 1.6095055183743618, -3.5295421684880157, -11.70508180292896, -1.00728786994462, -2.4848615141756643, -11.188003282846962, -2.65883573664758, -4.528158699535196, -10.49335411521174, -5.612182785024552, -3.9187891205494214, -7.5226295763185895, -5.237138280646338, -3.146109001450362, -5.399689448730368, -7.3027155709785045, -2.2649861788622285, -3.008079588682923, -5.377336175847948, -1.8700483320660277, -3.2225074931441435, -3.3893725923672062, -0.087186452445171, -0.7728839358002936, -1.8805203337943412, -0.06942541884873861, -0.47025684738010753, -1.0082505737153526, -1.9267285141911172, 1.4992959821207592, -3.4405735931675916, 0.7575037461003259, 3.7369896848199082, -2.3350919552965226, -0.2717777861935814, 1.4361979124242306, -5.419976512490863, 0.16389021666154804, 1.4724025009378432, -3.081371809275347, 3.6010565465247932, 3.8539725723785097, -3.529310299671536, 4.732546845157335, 0.0758457484062387, -4.344068469681252, 4.470353898253283, 0.6659253444050093, -0.3264713876079624, 3.8420273135703664, 2.285110561588507, 1.0353766656700356, 3.731160603077053, -0.5888702955900197, 0.2582082305897525, 6.334764682249709, 0.8577716397506896, 1.0099107522108364, 8.28219419243635, -0.24577266844116183, 1.5618851716781426, 10.595565874864397, -2.8535982465649963, 1.3234817511147792, 10.854674503061078, -4.306937763571577, 0.5400824033242533, 8.800758887475789, -7.035908829728528, 0.290977250967746, 9.049442994330256, -8.409097617397805, -0.49382865351749483, 6.952398377098745, -8.123826391175978, 0.7948101861193729, 11.070697503613145, -3.106051172223169, 0.012230246849149414, 6.529918259685361, -1.017422680612044, 0.13892715097269184, 1.7562352108342745, -4.80749657898814, -9.009671112753809, -4.477740939911643, -6.162331073646417, -8.394216206953224, 0.264651715285643, -10.619760354445857, -7.081805442563547, -6.365511198574747, -11.948414224184484, -6.4749503712410625, -1.6143885986931872, -13.820601242797158, 1.4795783 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-19 05:14 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	211	71	0	36	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18587	140	0	145	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 80 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175785, 137175788, 137175789, 137175797, 137175800, 137175802, 137175805, 137175807, 137175821, 137175826, 137175829, 137175830, 137175836, 137175839, 137175840, 137175931, 137175933, 137175935, 137175959, 137175963, 137175972, 137175973, 137175974, 137175975, 137175987, 137175989, 137175990, 137175997, 137176031, 137176032, 137176033, 137176038, 137176040, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176068, 137176070, 137176071, 137176073, 137176075, 137176076, 137176077, 137176079, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176098, 137176100, 137176101, 137176106, 137176107, 137176110, 137176118, 137176119, 137176125, 137176127, 137176128, 137176130, 137176131, 137176132, 137176135, 137176137, 137176140, 137176143, 137176145, 137176147, 137176150, 137176153, 137176154, 137176155} ------------------------------------- ------------------------------------- count : 22 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175495, 137175510, 137175673, 137175764, 137175940, 137190303, 137230744, 137589884, 137724592, 137868191, 137937470, 138112638, 138120574, 138121478, 138136308, 138252264, 138261902, 138306029, 138329292, 138332179, 138334756} ------------------------------------- ------------------------------------- count : 5 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175937, 137176039, 137176044, 137175791, 137175923} ------------------------------------- ------------------------------------- count : 3 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137174700, 137175778, 137175548} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 18 September 2024 11:48PM Process ID: 378 Host: openff-qca-qm-jw-phos-dc7495cbc-vx7tp PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.647401744018905, -9.063340249645613, -0.1834742480647124, -6.238745234854107, -8.621770532075615, 0.6698170101124534, -4.469239828003846, -10.458322689162374, 0.5525680424073787, -2.1242120954054085, -9.87923098375896, 1.4064018496359567, -1.2844974068178678, -7.717411977310658, 2.3917015993851787, -3.104147910091591, -5.922780918616978, 2.4966270550549807, -5.6043079953542945, -6.239795558973626, 1.6481271754051505, -6.994063232625623, -4.065688931612828, 1.9703381590940072, -5.3864789045831225, -2.448913287773827, 3.0168476647338562, -3.0076663044027416, -3.4996725212644804, 3.4120192003074243, -0.7223508261622879, -2.1782297115208906, 4.399528092491493, 0.30268751547470335, -3.5444331689903703, 5.568826903244608, 1.0068700960895562, -1.1977955800598286, 2.2884297610017157, 2.720275351580231, -3.032633927131659, 1.3225582488080234, -0.22640772660870911, -0.5055249919594113, 0.7581059718595192, 2.2847321293491767, 1.052046132987679, 3.6575966719770676, 4.106386475375497, 0.1266317709414272, 5.32089416390062, 6.952574233867921, 2.060544739192637, 5.731836458327091, 8.703644707218409, 0.13964208250090157, 7.023916602849168, 6.004490871149461, 4.2540936954737605, 7.388996936265281, 7.6062164441510935, 2.7843969784777367, 2.9819191097367064, 3.125548509487836, 2.392185490085938, 2.3110132058832122, -0.052378499093084195, 2.1546044023974837, 5.054915095474812, -1.7407578588440524, 3.918206013707814, 3.4987353460428694, -3.8964832577326445, 4.674561207805836, 4.944949572978306, -6.253422753363657, 6.135406242163658, 3.408246526219539, -8.329199853932696, 3.729556312976836, 3.5456449381704442, -11.420690531350646, 3.367382527132099, 3.9084598812996396, -11.30704338033578, 0.23332854264355776, 4.502473502954787, -10.425908324069649, -0.4367440723888792, 6.940669106512987, -12.786319215564115, 3.6063473804119104, 1.4202832811592712, -12.411083465292107, 4.635696203503816, 6.268249874119338, -5.454677585282656, 6.451534852071124, 0.6850958950112965, -7.127038880280342, 8.320148053367, 4.989032496165477, 0.5823698399802993, 3.0356142684509635, 6.803882394370554, -1.568091527471783, -0.08645692928635029, 5.764818520480809, -9.133772728577675, -10.869340475029162, -0.5365429434221696, -9.96980867788765, -7.717112077176829, 0.11987866817464134, -0.7425189400496027, -11.40454730007914, 1.2690715257516874, -5.830139204415077, -0.513022477193704, 3.525656094823588, 1.8225908133271447, -4.631134481732438, 1.2343983065598483, -2.3564797822464594, 2.9839803524588664, 1.7520107062668122, -0.626496992818462, 5.578612102642378, 2.955197429500647, -10.4639583329643, -2.510596529328549, 7.063214334765837, -11.62205687757993, 0.39611314151350857, 8.422457868664505, -8.480867560930824, 0.21290071135185726, 7.2713557499470785], 'id': 122268029, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmp91efwgdm_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-vx7tp *** at Wed Sep 18 23:48:42 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.647401744019 -9.063340249646 -0.183474248065 14.003074004430 C -6.238745234854 -8.621770532076 0.669817010112 12.000000000000 N -4.469239828004 -10.458322689162 0.552568042407 14.003074004430 C -2.124212095405 -9.879230983759 1.406401849636 12.000000000000 N -1.284497406818 -7.717411977311 2.391701599385 14.003074004430 C -3.104147910092 -5.922780918617 2.496627055055 12.000000000000 C -5.604307995354 -6.239795558974 1.648127175405 12.000000000000 N -6.994063232626 -4.065688931613 1.970338159094 14.003074004430 C -5.386478904583 -2.448913287774 3.016847664734 12.000000000000 N -3.007666304403 -3.499672521264 3.412019200307 14.003074004430 C -0.722350826162 -2.178229711521 4.399528092491 12.000000000000 H 0.302687515475 -3.544433168990 5.568826903245 1.007825032230 C 1.006870096090 -1.197795580060 2.288429761002 12.000000000000 O 2.720275351580 -3.032633927132 1.322558248808 15.994914619570 H -0.226407726609 -0.505524991959 0.758105971860 1.007825032230 C 2.284732129349 1.052046132988 3.657596671977 12.000000000000 O 4.106386475375 0.126631770941 5.320894163901 15.994914619570 P 6.952574233868 2.060544739193 5.731836458327 30.973761998420 O 8.703644707218 0.139642082501 7.023916602849 15.994914619570 O 6.004490871149 4.254093695474 7.388996936265 15.994914619570 O 7.606216444151 2.784396978478 2.981919109737 15.994914619570 H 3.125548509488 2.392185490086 2.311013205883 1.007825032230 C -0.052378499093 2.154604402397 5.054915095475 12.000000000000 C -1.740757858844 3.918206013708 3.498735346043 12.000000000000 O -3.896483257733 4.674561207806 4.944949572978 15.994914619570 P -6.253422753364 6.135406242164 3.408246526220 30.973761998420 O -8.329199853933 3.729556312977 3.545644938170 15.994914619570 P -11.420690531351 3.367382527132 3.908459881300 30.973761998420 O -11.307043380336 0.233328542644 4.502473502955 15.994914619570 C -10.425908324070 -0.436744072389 6.940669106513 12.000000000000 O -12.786319215564 3.606347380412 1.420283281159 15.994914619570 O -12.411083465292 4.635696203504 6.268249874119 15.994914619570 O -5.454677585283 6.451534852071 0.685095895011 15.994914619570 O -7.127038880280 8.320148053367 4.989032496165 15.994914619570 H 0.582369839980 3.035614268451 6.803882394371 1.007825032230 O -1.568091527472 -0.086456929286 5.764818520481 15.994914619570 H -9.133772728578 -10.869340475029 -0.536542943422 1.007825032230 H -9.969808677888 -7.717112077177 0.119878668175 1.007825032230 H -0.742518940050 -11.404547300079 1.269071525752 1.007825032230 H -5.830139204415 -0.513022477194 3.525656094824 1.007825032230 H 1.822590813327 -4.631134481732 1.234398306560 1.007825032230 H -2.356479782246 2.983980352459 1.752010706267 1.007825032230 H -0.626496992818 5.578612102642 2.955197429501 1.007825032230 H -10.463958332964 -2.510596529329 7.063214334766 1.007825032230 H -11.622056877580 0.396113141514 8.422457868665 1.007825032230 H -8.480867560931 0.212900711352 7.271355749947 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00293 B = 0.00181 C = 0.00150 [cm^-1] Rotational constants: A = 87.92158 B = 54.30427 C = 45.03832 [MHz] Nuclear repulsion = 4155.399705811345484 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of Cartesian functions: 520 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 937827 Total Blocks = 6557 Max Points = 256 Max Functions = 317 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 3.477 GiB; user supplied 18.538 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 18982 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.8803 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 923 Number of basis functions: 2847 Number of Cartesian functions: 3398 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 5.462 [GiB]. Minimum eigenvalue in the overlap matrix is 8.6966660696E-04. Reciprocal condition number of the overlap matrix is 1.2293791834E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 488 488 ------------------------- Total 488 488 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2702.94363571222493 -2.70294e+03 0.00000e+00 @DF-RKS iter 1: -2701.21631580663006 1.72732e+00 4.76663e-03 DIIS/ADIIS @DF-RKS iter 2: -2683.95719001600173 1.72591e+01 9.01611e-03 DIIS/ADIIS @DF-RKS iter 3: -2658.55698042387394 2.54002e+01 1.11136e-02 DIIS/ADIIS @DF-RKS iter 4: -2703.22626071356126 -4.46693e+01 1.90467e-03 DIIS/ADIIS @DF-RKS iter 5: -2703.51087143590576 -2.84611e-01 1.07382e-03 DIIS/ADIIS @DF-RKS iter 6: -2703.61754855488562 -1.06677e-01 6.43509e-04 DIIS/ADIIS @DF-RKS iter 7: -2703.65530586543036 -3.77573e-02 4.40008e-04 DIIS/ADIIS @DF-RKS iter 8: -2703.67895794473907 -2.36521e-02 1.44473e-04 DIIS/ADIIS @DF-RKS iter 9: -2703.68082567911506 -1.86773e-03 6.79191e-05 DIIS @DF-RKS iter 10: -2703.68134001394037 -5.14335e-04 2.29289e-05 DIIS @DF-RKS iter 11: -2703.68139380858156 -5.37946e-05 6.47802e-06 DIIS @DF-RKS iter 12: -2703.68139795070783 -4.14213e-06 2.64763e-06 DIIS @DF-RKS iter 13: -2703.68139887206917 -9.21361e-07 8.51096e-07 DIIS @DF-RKS iter 14: -2703.68139921951115 -3.47442e-07 3.47472e-07 DIIS @DF-RKS iter 15: -2703.68139954372009 -3.24209e-07 1.89963e-07 DIIS @DF-RKS iter 16: -2703.68139986868118 -3.24961e-07 1.93592e-07 DIIS @DF-RKS iter 17: -2703.68140014737673 -2.78696e-07 1.96016e-07 DIIS @DF-RKS iter 18: -2703.68140004187399 1.05503e-07 1.90030e-07 DIIS @DF-RKS iter 19: -2703.68139932978420 7.12090e-07 1.84824e-07 DIIS @DF-RKS iter 20: -2703.68139758408597 1.74570e-06 5.01399e-07 DIIS @DF-RKS iter 21: -2703.68139783697734 -2.52891e-07 4.27914e-07 DIIS @DF-RKS iter 22: -2703.68139662596514 1.21101e-06 1.12087e-06 DIIS @DF-RKS iter 23: -2703.68139672286134 -9.68962e-08 1.01009e-06 DIIS @DF-RKS iter 24: -2703.68139708189619 -3.59035e-07 6.50088e-07 DIIS @DF-RKS iter 25: -2703.68139559552810 1.48637e-06 1.63704e-06 DIIS @DF-RKS iter 26: -2703.68139626763559 -6.72107e-07 3.69782e-07 DIIS @DF-RKS iter 27: -2703.68139560375130 6.63884e-07 5.28147e-07 DIIS @DF-RKS iter 28: -2703.68139396068136 1.64307e-06 1.90124e-06 DIIS @DF-RKS iter 29: -2703.68139472176699 -7.61086e-07 1.50387e-06 DIIS @DF-RKS iter 30: -2703.68139573985491 -1.01809e-06 7.44061e-07 DIIS @DF-RKS iter 31: -2703.68139640883146 -6.68977e-07 3.58787e-07 DIIS @DF-RKS iter 32: -2703.68139651569936 -1.06868e-07 3.86099e-07 DIIS @DF-RKS iter 33: -2703.68139628102153 2.34678e-07 3.47343e-07 DIIS @DF-RKS iter 34: -2703.68139533008161 9.50940e-07 6.17889e-07 DIIS @DF-RKS iter 35: -2703.68139494242541 3.87656e-07 8.06612e-07 DIIS @DF-RKS iter 36: -2703.68139523478112 -2.92356e-07 6.04788e-07 DIIS @DF-RKS iter 37: -2703.68139290570343 2.32908e-06 1.61195e-06 DIIS @DF-RKS iter 38: -2703.68139372548330 -8.19780e-07 1.26322e-06 DIIS @DF-RKS iter 39: -2703.68139310208835 6.23395e-07 1.44301e-06 DIIS @DF-RKS iter 40: -2703.68139538821970 -2.28613e-06 4.34087e-07 DIIS @DF-RKS iter 41: -2703.68139455697064 8.31249e-07 9.04461e-07 DIIS @DF-RKS iter 42: -2703.68139598281596 -1.42585e-06 2.68011e-07 DIIS @DF-RKS iter 43: -2703.68139625542972 -2.72614e-07 3.22080e-07 DIIS @DF-RKS iter 44: -2703.68139664312230 -3.87693e-07 4.93318e-07 DIIS @DF-RKS iter 45: -2703.68139542113022 1.22199e-06 4.82494e-07 DIIS @DF-RKS iter 46: -2703.68139511788650 3.03244e-07 6.39981e-07 DIIS @DF-RKS iter 47: -2703.68139453615140 5.81735e-07 9.18217e-07 DIIS @DF-RKS iter 48: -2703.68139437046375 1.65688e-07 9.84719e-07 DIIS @DF-RKS iter 49: -2703.68139440011782 -2.96541e-08 9.51867e-07 DIIS @DF-RKS iter 50: -2703.68139455699111 -1.56873e-07 9.01552e-07 DIIS @DF-RKS iter 51: -2703.68139444731287 1.09678e-07 9.62029e-07 DIIS @DF-RKS iter 52: -2703.68139508932427 -6.42011e-07 6.64416e-07 DIIS @DF-RKS iter 53: -2703.68139463198122 4.57343e-07 8.83468e-07 DIIS @DF-RKS iter 54: -2703.68139427058031 3.61401e-07 1.01932e-06 DIIS @DF-RKS iter 55: -2703.68139608673482 -1.81615e-06 3.24242e-07 DIIS @DF-RKS iter 56: -2703.68139647944372 -3.92709e-07 4.33956e-07 DIIS @DF-RKS iter 57: -2703.68139668615459 -2.06711e-07 5.28373e-07 DIIS @DF-RKS iter 58: -2703.68139672074540 -3.45908e-08 5.43671e-07 DIIS @DF-RKS iter 59: -2703.68139690839598 -1.87651e-07 6.32229e-07 DIIS @DF-RKS iter 60: -2703.68139658567225 3.22724e-07 4.46033e-07 DIIS @DF-RKS iter 61: -2703.68139567883054 9.06842e-07 4.54651e-07 DIIS @DF-RKS iter 62: -2703.68139572281189 -4.39813e-08 4.58282e-07 DIIS @DF-RKS iter 63: -2703.68139567378648 4.90254e-08 5.25128e-07 DIIS @DF-RKS iter 64: -2703.68139566691025 6.87623e-09 5.57021e-07 DIIS @DF-RKS iter 65: -2703.68138577045420 9.89646e-06 3.93573e-06 DIIS @DF-RKS iter 66: -2703.68139525468678 -9.48423e-06 6.65049e-07 DIIS @DF-RKS iter 67: -2703.68139509412413 1.60563e-07 7.22095e-07 DIIS @DF-RKS iter 68: -2703.68139570119729 -6.07073e-07 5.05146e-07 DIIS @DF-RKS iter 69: -2703.68139568056995 2.06273e-08 5.44890e-07 DIIS @DF-RKS iter 70: -2703.68139704366422 -1.36309e-06 8.41980e-07 DIIS @DF-RKS iter 71: -2703.68139575137002 1.29229e-06 4.40978e-07 DIIS @DF-RKS iter 72: -2703.68139370016979 2.05120e-06 1.28493e-06 DIIS @DF-RKS iter 73: -2703.68139324781032 4.52359e-07 1.40624e-06 DIIS @DF-RKS iter 74: -2703.68139317706255 7.07478e-08 1.43149e-06 DIIS @DF-RKS iter 75: -2703.68139294807361 2.28989e-07 1.50753e-06 DIIS @DF-RKS iter 76: -2703.68139466160528 -1.71353e-06 9.90975e-07 DIIS @DF-RKS iter 77: -2703.68139544973292 -7.88128e-07 6.49610e-07 DIIS @DF-RKS iter 78: -2703.68139518804628 2.61687e-07 7.68672e-07 DIIS @DF-RKS iter 79: -2703.68139470771257 4.80334e-07 9.52395e-07 DIIS @DF-RKS iter 80: -2703.68139404770181 6.60011e-07 1.20398e-06 DIIS @DF-RKS iter 81: -2703.68139673107044 -2.68337e-06 7.77340e-07 DIIS @DF-RKS iter 82: -2703.68139697986862 -2.48798e-07 8.32385e-07 DIIS @DF-RKS iter 83: -2703.68139651220099 4.67668e-07 4.31192e-07 DIIS @DF-RKS iter 84: -2703.68139644997973 6.22213e-08 4.72654e-07 DIIS @DF-RKS iter 85: -2703.68139609192576 3.58054e-07 4.25201e-07 DIIS @DF-RKS iter 86: -2703.68139624734840 -1.55423e-07 4.43368e-07 DIIS @DF-RKS iter 87: -2703.68139610898106 1.38367e-07 4.53950e-07 DIIS @DF-RKS iter 88: -2703.68139619678959 -8.78085e-08 4.50423e-07 DIIS @DF-RKS iter 89: -2703.68139650603416 -3.09245e-07 5.55983e-07 DIIS @DF-RKS iter 90: -2703.68139653307480 -2.70406e-08 5.62367e-07 DIIS @DF-RKS iter 91: -2703.68139342847962 3.10460e-06 1.53665e-06 DIIS @DF-RKS iter 92: -2703.68139716818678 -3.73971e-06 7.65153e-07 DIIS @DF-RKS iter 93: -2703.68139601092389 1.15726e-06 3.26587e-07 DIIS @DF-RKS iter 94: -2703.68139605294300 -4.20191e-08 3.17244e-07 DIIS @DF-RKS iter 95: -2703.68139632971724 -2.76774e-07 3.36293e-07 DIIS @DF-RKS iter 96: -2703.68139640948084 -7.97636e-08 3.51349e-07 DIIS @DF-RKS iter 97: -2703.68139589329166 5.16189e-07 3.60222e-07 DIIS @DF-RKS iter 98: -2703.68139556696360 3.26328e-07 4.51432e-07 DIIS @DF-RKS iter 99: -2703.68139497961693 5.87347e-07 6.40983e-07 DIIS @DF-RKS iter 100: -2703.68139391494833 1.06467e-06 1.06645e-06 DIIS @DF-RKS iter 101: -2703.68139539668164 -1.48173e-06 6.06296e-07 DIIS @DF-RKS iter 102: -2703.68139539944423 -2.76259e-09 5.72972e-07 DIIS @DF-RKS iter 103: -2703.68139514514587 2.54298e-07 6.66805e-07 DIIS @DF-RKS iter 104: -2703.68139500429743 1.40848e-07 7.14668e-07 DIIS @DF-RKS iter 105: -2703.68139601842950 -1.01413e-06 3.26355e-07 DIIS @DF-RKS iter 106: -2703.68139608190495 -6.34755e-08 3.26091e-07 DIIS @DF-RKS iter 107: -2703.68139638146522 -2.99560e-07 3.91097e-07 DIIS @DF-RKS iter 108: -2703.68139592733178 4.54133e-07 3.23744e-07 DIIS @DF-RKS iter 109: -2703.68139550976593 4.17566e-07 4.34781e-07 DIIS @DF-RKS iter 110: -2703.68139458300266 9.26763e-07 8.65125e-07 DIIS @DF-RKS iter 111: -2703.68139567040134 -1.08740e-06 4.54810e-07 DIIS @DF-RKS iter 112: -2703.68139541279197 2.57609e-07 5.61683e-07 DIIS @DF-RKS iter 113: -2703.68139536833269 4.44593e-08 5.82258e-07 DIIS @DF-RKS iter 114: -2703.68139543949337 -7.11607e-08 5.52230e-07 DIIS @DF-RKS iter 115: -2703.68139552858202 -8.90886e-08 5.11598e-07 DIIS @DF-RKS iter 116: -2703.68139549891521 2.96668e-08 5.24578e-07 DIIS @DF-RKS iter 117: -2703.68139606109935 -5.62184e-07 4.08582e-07 DIIS @DF-RKS iter 118: -2703.68139669199763 -6.30898e-07 5.72813e-07 DIIS @DF-RKS iter 119: -2703.68139589131442 8.00683e-07 4.38621e-07 DIIS @DF-RKS iter 120: -2703.68139576898284 1.22332e-07 5.19221e-07 DIIS @DF-RKS iter 121: -2703.68139472120492 1.04778e-06 9.78597e-07 DIIS @DF-RKS iter 122: -2703.68139475066710 -2.94622e-08 1.01911e-06 DIIS @DF-RKS iter 123: -2703.68139459596568 1.54701e-07 1.06364e-06 DIIS @DF-RKS iter 124: -2703.68139353967945 1.05629e-06 1.43493e-06 DIIS @DF-RKS iter 125: -2703.68139460082693 -1.06115e-06 9.62989e-07 DIIS @DF-RKS iter 126: -2703.68139542798917 -8.27162e-07 5.25034e-07 DIIS @DF-RKS iter 127: -2703.68139510350193 3.24487e-07 6.94507e-07 DIIS @DF-RKS iter 128: -2703.68139492405817 1.79444e-07 7.04178e-07 DIIS @DF-RKS iter 129: -2703.68139584060054 -9.16542e-07 2.44597e-07 DIIS @DF-RKS iter 130: -2703.68139582821232 1.23882e-08 2.39286e-07 DIIS @DF-RKS iter 131: -2703.68139593276192 -1.04550e-07 2.48307e-07 DIIS @DF-RKS iter 132: -2703.68139616639883 -2.33637e-07 2.88704e-07 DIIS @DF-RKS iter 133: -2703.68139639730407 -2.30905e-07 3.59697e-07 DIIS @DF-RKS iter 134: -2703.68139472346138 1.67384e-06 7.33420e-07 DIIS @DF-RKS iter 135: -2703.68139724525099 -2.52179e-06 7.37048e-07 DIIS @DF-RKS iter 136: -2703.68139654618244 6.99069e-07 3.22438e-07 DIIS @DF-RKS iter 137: -2703.68139847841258 -1.93223e-06 1.57942e-06 DIIS @DF-RKS iter 138: -2703.68139812597246 3.52440e-07 1.08251e-06 DIIS @DF-RKS iter 139: -2703.68139862870567 -5.02733e-07 1.74823e-06 DIIS @DF-RKS iter 140: -2703.68139610443586 2.52427e-06 7.15198e-07 DIIS @DF-RKS iter 141: -2703.68139620458987 -1.00154e-07 8.49082e-07 DIIS @DF-RKS iter 142: -2703.68139602576503 1.78825e-07 7.77248e-07 DIIS @DF-RKS iter 143: -2703.68139707726505 -1.05150e-06 1.42914e-06 DIIS @DF-RKS iter 144: -2703.68139843671497 -1.35945e-06 2.74363e-06 DIIS @DF-RKS iter 145: -2703.68139366843889 4.76828e-06 7.77424e-07 DIIS @DF-RKS iter 146: -2703.68137886830846 1.48001e-05 3.78846e-06 DIIS @DF-RKS iter 147: -2703.68139539188724 -1.65236e-05 3.95612e-07 DIIS @DF-RKS iter 148: -2703.68139563432851 -2.42441e-07 4.53704e-07 DIIS @DF-RKS iter 149: -2703.68139552263619 1.11692e-07 5.12623e-07 DIIS @DF-RKS iter 150: -2703.68139532569285 1.96943e-07 5.43825e-07 DIIS @DF-RKS iter 151: -2703.68139531922543 6.46742e-09 5.45108e-07 DIIS @DF-RKS iter 152: -2703.68139533409158 -1.48661e-08 5.42397e-07 DIIS @DF-RKS iter 153: -2703.68139508864078 2.45451e-07 5.96873e-07 DIIS @DF-RKS iter 154: -2703.68139546103157 -3.72391e-07 5.14446e-07 DIIS @DF-RKS iter 155: -2703.68137302513742 2.24359e-05 1.38810e-05 DIIS @DF-RKS iter 156: -2703.68139658930022 -2.35642e-05 8.08729e-07 DIIS @DF-RKS iter 157: -2703.68139717342683 -5.84127e-07 1.27394e-06 DIIS @DF-RKS iter 158: -2703.68139642750657 7.45920e-07 7.21573e-07 DIIS @DF-RKS iter 159: -2703.68139613635549 2.91151e-07 5.88133e-07 DIIS @DF-RKS iter 160: -2703.68139620173997 -6.53845e-08 6.16534e-07 DIIS @DF-RKS iter 161: -2703.68139621864066 -1.69007e-08 6.23988e-07 DIIS @DF-RKS iter 162: -2703.68139594013246 2.78508e-07 5.26785e-07 DIIS @DF-RKS iter 163: -2703.68139574438874 1.95744e-07 5.00798e-07 DIIS @DF-RKS iter 164: -2703.68139619188787 -4.47499e-07 6.26624e-07 DIIS @DF-RKS iter 165: -2703.68139590550618 2.86382e-07 5.35341e-07 DIIS @DF-RKS iter 166: -2703.68139714001109 -1.23450e-06 6.35588e-06 DIIS @DF-RKS iter 167: -2703.68139531048382 1.82953e-06 5.95507e-07 DIIS @DF-RKS iter 168: -2703.68138957375459 5.73673e-06 2.24324e-06 DIIS @DF-RKS iter 169: -2703.68139678698799 -7.21323e-06 9.67411e-07 DIIS @DF-RKS iter 170: -2703.68139608640240 7.00586e-07 5.55756e-07 DIIS @DF-RKS iter 171: -2703.68139606818568 1.82167e-08 5.49209e-07 DIIS @DF-RKS iter 172: -2703.68139633694091 -2.68755e-07 6.63389e-07 DIIS @DF-RKS iter 173: -2703.68139649809791 -1.61157e-07 7.52190e-07 DIIS @DF-RKS iter 174: -2703.68139648389661 1.42013e-08 7.40731e-07 DIIS @DF-RKS iter 175: -2703.68139660446877 -1.20572e-07 8.17090e-07 DIIS @DF-RKS iter 176: -2703.68139650163266 1.02836e-07 7.54038e-07 DIIS @DF-RKS iter 177: -2703.68139582022968 6.81403e-07 5.23728e-07 DIIS @DF-RKS iter 178: -2703.68139582021604 1.36424e-11 5.24537e-07 DIIS @DF-RKS iter 179: -2703.68139868183425 -2.86162e-06 4.32300e-06 DIIS @DF-RKS iter 180: -2703.68139531312636 3.36871e-06 5.37701e-07 DIIS @DF-RKS iter 181: -2703.68139403871646 1.27441e-06 9.62008e-07 DIIS @DF-RKS iter 182: -2703.68139630482256 -2.26611e-06 6.86117e-07 DIIS @DF-RKS iter 183: -2703.68139683260688 -5.27784e-07 1.04237e-06 DIIS @DF-RKS iter 184: -2703.68139693923013 -1.06623e-07 1.12810e-06 DIIS @DF-RKS iter 185: -2703.68139685753204 8.16981e-08 1.05843e-06 DIIS @DF-RKS iter 186: -2703.68139663508191 2.22450e-07 8.90869e-07 DIIS @DF-RKS iter 187: -2703.68139596711671 6.67965e-07 5.52954e-07 DIIS @DF-RKS iter 188: -2703.68139568370725 2.83409e-07 5.02699e-07 DIIS @DF-RKS iter 189: -2703.68139571830034 -3.45931e-08 4.94009e-07 DIIS @DF-RKS iter 190: -2703.68139609351601 -3.75216e-07 5.75721e-07 DIIS @DF-RKS iter 191: -2703.68139614428628 -5.07703e-08 5.97281e-07 DIIS @DF-RKS iter 192: -2703.68139824726723 -2.10298e-06 2.88329e-06 DIIS @DF-RKS iter 193: -2703.68139604254520 2.20472e-06 6.12933e-07 DIIS @DF-RKS iter 194: -2703.68139602169322 2.08520e-08 6.16544e-07 DIIS @DF-RKS iter 195: -2703.68139564928333 3.72410e-07 5.87111e-07 DIIS @DF-RKS iter 196: -2703.68139503822067 6.11063e-07 7.02705e-07 DIIS @DF-RKS iter 197: -2703.68139759764881 -2.55943e-06 1.75166e-06 DIIS @DF-RKS iter 198: -2703.68139823998217 -6.42333e-07 2.47965e-06 DIIS @DF-RKS iter 199: -2703.68139715041843 1.08956e-06 1.13662e-06 DIIS @DF-RKS iter 200: -2703.68139866171214 -1.51129e-06 3.89062e-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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176200} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 18 September 2024 11:38PM Process ID: 228 Host: openff-qca-qm-jw-phos-dc7495cbc-vk8md PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.023659843826403, -8.29214605860703, -2.174167349081614, -6.194498641450203, -7.919546022593354, -0.3520908891461757, -5.4855326051880455, -9.91704589037139, 1.0518057525277085, -3.713667114464695, -9.44990739635216, 2.8506465446769895, -2.5216787916659804, -7.310344484759483, 3.4115526302447767, -3.2285337340536904, -5.349023458170469, 1.9390021436601164, -5.111859615636048, -5.53723502791657, 0.0564984040217222, -5.524565413920582, -3.22981118322545, -1.0844464860429404, -3.9112995130344554, -1.7090206642951118, 0.08781073221979475, -2.4667381300934434, -2.8651429562079858, 1.934865005843726, -0.5578145829774537, -1.6392630860778636, 3.6120996705809705, -0.13286120751279118, -2.9991406677092525, 5.107216090324737, 1.942787673943119, -0.9579985849203771, 2.293741759358296, 3.459568987537473, -3.1688996138337857, 2.0030294719029693, 1.5853923859061045, -0.07861086705932277, 0.4489820101829482, 2.886943179011169, 1.0485530556860254, 4.2026845022963775, 3.5162211772406926, -0.2459520442191176, 6.378983691518019, 5.642718182262585, 1.1297954815221813, 8.69977868255249, 5.796890998746271, -1.0628216532037673, 10.594839888184934, 4.1963395068698635, 3.4931807461591853, 9.584880894714724, 8.036902002536358, 1.6169506092362123, 7.12038576932223, 4.431015771660366, 2.217917869697758, 3.4355826853904556, 0.42659565757967616, 2.632531956991704, 4.452655671824651, -0.5498758606198307, 4.338782661971757, 2.285268098269868, 1.0744584718927859, 6.345827431783033, 1.568498205311899, -0.16860376831196947, 8.550434588632863, -0.38314058302838166, -0.7449529578259372, 6.619311440258168, -2.8162554072604467, -1.9835187587587855, 6.498715964152852, -5.672633842110347, -1.1761844463810565, 3.4326240101934133, -6.203081012114268, 1.442116776355883, 2.8802788131664836, -6.069251923006799, -0.5068014117485281, 8.11645441347238, -7.503949616798603, -4.8253272020425655, 6.499546400257758, -5.650196432440882, 1.953131333430081, 10.336969680320069, -0.9832504366674574, -2.6439915915381684, 9.460024952179804, 0.6949449377711665, 0.47497643901624925, 3.572891722712417, 6.289191429824114, -1.5795928868521572, 0.620845666346594, 4.558804823327929, -8.40618569223309, -10.091701783950125, -2.672048875702985, -8.217043437495098, -6.8862994511062245, -3.4518232622077663, -3.2009375300319767, -11.08940951669714, 3.992116905481455, -3.672073804050391, 0.27706127135406955, -0.33551311978385406, 5.171073702631631, -2.6339331688793384, 2.386070876758699, -2.3814212752644455, 5.087245928201283, 2.920448603025604, -0.9547586369326964, 3.184637134406965, 0.6127652073777099, 1.6730539337822163, 0.8430133429186796, -6.41167361925149, 2.2142682733865073, 3.3360966850108484, -4.198446373547725, 2.5154934641927613, 3.953046670492717, -7.493291775779668], 'id': 122268031, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpqec0dhrq_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-vk8md *** at Wed Sep 18 23:38:38 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.023659843826 -8.292146058607 -2.174167349082 14.003074004430 C -6.194498641450 -7.919546022593 -0.352090889146 12.000000000000 N -5.485532605188 -9.917045890371 1.051805752528 14.003074004430 C -3.713667114465 -9.449907396352 2.850646544677 12.000000000000 N -2.521678791666 -7.310344484759 3.411552630245 14.003074004430 C -3.228533734054 -5.349023458170 1.939002143660 12.000000000000 C -5.111859615636 -5.537235027917 0.056498404022 12.000000000000 N -5.524565413921 -3.229811183225 -1.084446486043 14.003074004430 C -3.911299513034 -1.709020664295 0.087810732220 12.000000000000 N -2.466738130093 -2.865142956208 1.934865005844 14.003074004430 C -0.557814582977 -1.639263086078 3.612099670581 12.000000000000 H -0.132861207513 -2.999140667709 5.107216090325 1.007825032230 C 1.942787673943 -0.957998584920 2.293741759358 12.000000000000 O 3.459568987537 -3.168899613834 2.003029471903 15.994914619570 H 1.585392385906 -0.078610867059 0.448982010183 1.007825032230 C 2.886943179011 1.048553055686 4.202684502296 12.000000000000 O 3.516221177241 -0.245952044219 6.378983691518 15.994914619570 P 5.642718182263 1.129795481522 8.699778682552 30.973761998420 O 5.796890998746 -1.062821653204 10.594839888185 15.994914619570 O 4.196339506870 3.493180746159 9.584880894715 15.994914619570 O 8.036902002536 1.616950609236 7.120385769322 15.994914619570 H 4.431015771660 2.217917869698 3.435582685390 1.007825032230 C 0.426595657580 2.632531956992 4.452655671825 12.000000000000 C -0.549875860620 4.338782661972 2.285268098270 12.000000000000 O 1.074458471893 6.345827431783 1.568498205312 15.994914619570 P -0.168603768312 8.550434588633 -0.383140583028 30.973761998420 O -0.744952957826 6.619311440258 -2.816255407260 15.994914619570 P -1.983518758759 6.498715964153 -5.672633842110 30.973761998420 O -1.176184446381 3.432624010193 -6.203081012114 15.994914619570 C 1.442116776356 2.880278813166 -6.069251923007 12.00000000 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-22 19:26 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	216	46	0	56	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18876	94	0	170	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 92 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175783, 137175784, 137175785, 137175786, 137175788, 137175789, 137175790, 137175797, 137175800, 137175802, 137175805, 137175807, 137175814, 137175821, 137175826, 137175829, 137175830, 137175835, 137175836, 137175839, 137175840, 137175931, 137175933, 137175935, 137175959, 137175963, 137175987, 137175989, 137175990, 137175997, 137176016, 137176020, 137176023, 137176026, 137176028, 137176031, 137176032, 137176033, 137176037, 137176038, 137176040, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176068, 137176070, 137176071, 137176072, 137176073, 137176075, 137176076, 137176077, 137176079, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176098, 137176100, 137176101, 137176106, 137176107, 137176110, 137176116, 137176117, 137176118, 137176119, 137176125, 137176127, 137176128, 137176130, 137176131, 137176132, 137176135, 137176137, 137176140, 137176143, 137176144, 137176145, 137176147, 137176150, 137176152, 137176153, 137176154, 137176155} ------------------------------------- ------------------------------------- count : 29 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175495, 137175510, 137175673, 137175764, 137175940, 137175973, 137190303, 137230744, 137589884, 137706489, 137724592, 137868191, 137937470, 138112638, 138120574, 138121478, 138136308, 138252264, 138261902, 138306029, 138306030, 138329292, 138332179, 138334340, 138334756, 138403994, 138405871, 138411498} ------------------------------------- ------------------------------------- count : 7 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175937, 137176102, 137176039, 137176044, 137175791, 137175923, 137176091} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 13 August 2024 06:33AM Process ID: 2980 Host: openff-qca-qm-lw-largemem-5965789fb8-mq6lk PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 6.0 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 52, 1.0], [0, 53, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 54, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 55, 1.0], [9, 10, 1.0], [10, 51, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 56, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 57, 1.0], [18, 19, 1.0], [18, 50, 1.0], [18, 51, 1.0], [19, 20, 1.0], [19, 58, 1.0], [19, 59, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 48, 1.0], [21, 49, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 46, 1.0], [23, 47, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 60, 1.0], [25, 61, 1.0], [26, 45, 1.0], [26, 27, 1.0], [26, 28, 1.0], [28, 29, 1.0], [28, 30, 1.0], [28, 31, 1.0], [29, 62, 1.0], [31, 32, 1.0], [31, 33, 1.0], [31, 34, 1.0], [32, 63, 1.0], [34, 35, 1.0], [34, 36, 1.0], [34, 45, 1.0], [36, 44, 1.0], [36, 37, 2.0], [37, 38, 1.0], [37, 64, 1.0], [38, 39, 2.0], [38, 65, 1.0], [39, 40, 1.0], [39, 66, 1.0], [40, 41, 1.0], [40, 44, 2.0], [41, 42, 1.0], [41, 43, 2.0], [42, 67, 1.0], [42, 68, 1.0], [44, 69, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [6.135747883343109, -16.922375729724827, -5.728859069260322, 3.751875319949209, -17.944039169727958, -6.264586989607377, 3.4844433313095484, -20.46922089745368, -6.569617646695701, 1.1394279285686184, -21.35516438895582, -7.08352437895941, -1.0404710976730718, -20.05680221323318, -7.346266632830055, -0.643046789399412, -17.573459214151516, -7.021764364251388, 1.6379487279905351, -16.392482664129336, -6.489001046193954, 1.3189557385113102, -13.824007757757386, -6.284320031986719, -1.1102970780011037, -13.453943386040061, -6.6856850957565745, -2.3815477598493646, -15.66545707505601, -7.140847666959242, -5.090662818003795, -15.909734789124688, -7.647609138647805, -5.6541337569908565, -17.7537434355949, -6.789886310770377, -5.770334623088056, -15.768526711158207, -10.454278711251142, -7.657116437791119, -17.616619458273306, -10.997187935623707, -4.156594022918935, -16.089052662122704, -11.65602807094194, -6.804697713042863, -13.104109706067057, -10.725866930757961, -8.509177806704773, -12.863941664303788, -12.768344709800898, -5.212239033021632, -11.717528417690517, -11.103083798515115, -8.043947998816178, -12.669026853113788, -8.171703600875343, -8.303968381635281, -9.897981396413712, -7.47898463742711, -9.467505927286071, -9.720568748771992, -5.076128834789787, -9.96900331961806, -6.923063084744258, -3.8545360004730087, -7.119394911145663, -6.356710942149141, -2.798210245555863, -5.414727216963957, -7.909038535271508, -0.7407335620302227, -2.877814525902288, -6.139503407310346, -0.775144512564395, -1.5568979571351833, -5.823580318072422, -3.0830431507062657, 0.7241279727288364, -4.134490999255732, -2.626569903829919, 0.11105685152593915, -2.3186675978518583, -1.833641187761632, 2.351918843946714, -3.772259836588471, -4.973655911608872, 3.7145489793587516, -1.4546204332801784, -4.737318459077322, 1.2925675295408454, -3.709215936829136, -6.748331769143062, 4.167659491533103, -5.983608198955884, -4.788486909953244, 6.430883685333082, -5.599884587437233, -6.159910180917978, 3.258105628004693, -7.715141898200786, -5.4782155208645005, 4.638086677513522, -6.125625598113397, -1.951202758325374, 6.197895787995206, -4.852994769650622, -1.2926563208906912, 5.4127475005695596, -8.727955496026738, -1.0831340481785707, 7.872334961009341, -9.347716686844736, -1.0246032558379168, 8.601790929211996, -11.737005155692076, -0.22714608492839258, 6.75098672685721, -13.461097477670751, 0.502354109899577, 4.212533596096049, -12.767398916626176, 0.4219264995979198, 2.25383556213788, -14.547509414846923, 1.182612824310837, -0.2515762946431891, -13.76848610008282, 1.066588129761573, 2.8029412853290228, -16.700147543760593, 1.9461871249658205, 3.5928756620296416, -10.353093372773122, -0.3903756162390398, 2.3173851991173744, -5.3494075403748695, -0.7699015407361487, -4.724831421454543, -10.445074178882415, -1.8697474233688731, -6.654956206963676, -7.7372727461856, 1.8248814380712404, -11.729579091893461, -7.221944799990578, -1.625264290510501, -10.553831673884218, -5.060747882657925, -5.942705179432172, -9.90905720569752, -13.597421479774125, -8.06667473449543, -6.424991488401231, -13.907206207233973, -6.375242643373181, 7.642607027070436, -18.07104243720548, -5.480928301073909, 6.332677658675332, -15.048666914133461, -5.409903318935834, 0.9954343672983279, -23.38742756096236, -7.316566506072568, -2.0537243865300217, -11.641232224223337, -6.669072449217681, -8.05294006930114, -17.48358866793449, -12.787452098132537, -7.576415787983859, -13.312052534748283, -14.27954289810283, -9.469622701507804, -8.921840854329531, -8.873041914030892, -6.441105743105255, -9.015140473553217, -7.395794535271935, -0.9494770424494628, -7.679270195169053, -3.7691637715358, -2.829948910044572, -4.973571072180363, -4.4752543450981195, 4.726089052569554, -1.288318707401231, -6.254891991254418, 5.967694598497067, -5.3601789407108, -7.923242529158688, 9.210346191629455, -7.915888644544189, -1.6165244490548034, 10.584859485122573, -12.253462280642479, -0.17526621821609842, 7.3026742803876585, -15.337026533522247, 1.129454812020723, -0.7826568071876778, -12.013432556694259, 0.5087018358828127, -1.6768328709266964, -14.932045784175, 1.6056523733811838, 1.6668448645207443, -9.667697584645566, -0.5036046027470203], 'id': 122268011, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]', 'molecular_formula': 'C21H26N7O14P2', 'molecule_hash': 'e6815e43db18e009b32b23072d6149b0d0b8ce9b'}, 'molecular_charge': -1.0, 'molecular_multiplicity': 1, 'name': 'C21H26N7O14P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpy1y9gaed_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-lw-largemem-5965789fb8-mq6lk *** at Tue Aug 13 06:33:11 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 37, 43 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 29, 32, 35, 38-42, 45 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 28, 31, 34, 36, 51, 53-70 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25, 30, 33, 44, 46-50, 52 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 6144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 6.135747883343 -16.922375729725 -5.728859069260 14.003074004430 C 3.751875319949 -17.944039169728 -6.264586989607 12.000000000000 N 3.484443331310 -20.469220897454 -6.569617646696 14.003074004430 C 1.139427928569 -21.355164388956 -7.083524378959 12.000000000000 N -1.040471097673 -20.056802213233 -7.346266632830 14.003074004430 C -0.643046789399 -17.573459214152 -7.021764364251 12.000000000000 C 1.637948727991 -16.392482664129 -6.489001046194 12.000000000000 N 1.318955738511 -13.824007757757 -6.284320031987 14.003074004430 C -1.110297078001 -13.453943386040 -6.685685095757 12.000000000000 N -2.381547759849 -15.665457075056 -7.140847666959 14.003074004430 C -5.090662818004 -15.909734789125 -7.647609138648 12.000000000000 H -5.654133756991 -17.753743435595 -6.789886310770 1.007825032230 C -5.770334623088 -15.768526711158 -10.454278711251 12.000000000000 O -7.657116437791 -17.616619458273 -10.997187935624 15.994914619570 H -4.156594022919 -16.089052662123 -11.656028070942 1.007825032230 C -6.804697713043 -13.104109706067 -10.725866930758 12.000000000000 O -8.509177806705 -12.863941664304 -12.768344709801 15.994914619570 H -5.212239033022 -11.717528417691 -11.103083798515 1.007825032230 C -8.043947998816 -12.669026853114 -8.171703600875 12.000000000000 C -8.303968381635 -9.897981396414 -7.478984637427 12.000000000000 O -9.467505927286 -9.720568748772 -5.076128834790 15.994914619570 P -9.969003319618 -6.923063084744 -3.854536000473 30.973761998420 O -7.119394911146 -6.356710942149 -2.798210245556 15.994914619570 P -5.414727216964 -7.909038535272 -0.740733562030 30.973761998420 O -2.877814525902 -6.139503407310 -0.775144512564 15.994914619570 C -1.556897957135 -5.823580318072 -3.083043150706 12.000000000000 C 0.724127972729 -4.134490999256 -2.626569903830 12.000000000000 H 0.111056851526 -2.318667597852 -1.833641187762 1.007825032230 C 2.351918843947 -3.772259836588 -4.973655911609 12.000000000000 O 3.714548979359 -1.454620433280 -4.737318459077 15.994914619570 H 1.292567529541 -3.709215936829 -6.748331769143 1.007825032230 C 4.167659491533 -5.983608198956 -4.788486909953 12.000000000000 O 6.430883685333 -5.599884587437 -6.159910180918 15.994914619570 H 3.258105628005 -7.715141898201 -5.478215520865 1.007825032230 C 4.638086677514 -6.125625598113 -1.951202758325 12.000000000000 H 6.197895787995 -4.852994769651 -1.292656320891 1.007825032230 N 5.412747500570 -8.727955496027 -1.083134048179 14.003074004430 C 7.872334961009 -9.347716686845 -1.024603255838 12.000000000000 C 8.601790929212 -11.737005155692 -0.227146084928 12.000000000000 C 6.750986726857 -13.461097477671 0.502354109900 12.000000000000 C 4.212533596096 -12.767398916626 0.421926499598 12.000000000000 C 2.253835562138 -14.547509414847 1.182612824311 12.000000000000 N -0.251576294643 -13.768486100083 1.066588129762 14.003074004430 O 2.802941285329 -16.700147543761 1.946187124966 15.994914619570 C 3.592875662030 -10.353093372773 -0.390375616239 12.000000000000 O 2.317385199117 -5.349407540375 -0.769901540736 15.994914619570 O -4.724831421455 -10.445074178882 -1.869747423369 15.994914619570 O -6.654956206964 -7.737272746186 1.824881438071 15.994914619570 O -11.729579091893 -7.221944799991 -1.625264290511 15.994914619570 O -10.553831673884 -5.060747882658 -5.942705179432 15.994914619570 H -9.909057205698 -13.597421479774 -8.066674734495 1.007825032230 O -6.424991488401 -13.907206207234 -6.375242643373 15.994914619570 H 7.642607027070 -18.071042437205 -5.480928301074 1.007825032230 H 6.332677658675 -15.048666914133 -5.409903318936 1.007825032230 H 0.995434367298 -23.387427560962 -7.316566506073 1.007825032230 H -2.053724386530 -11.641232224223 -6.669072449218 1.007825032230 H -8.052940069301 -17.483588667934 -12.787452098133 1.007825032230 H -7.576415787984 -13.312052534748 -14.279542898103 1.007825032230 H -9.469622701508 -8.921840854330 -8.873041914031 1.007825032230 H -6.441105743105 -9.015140473553 -7.395794535272 1.007825032230 H -0.949477042449 -7.679270195169 -3.769163771536 1.007825032230 H -2.829948910045 -4.973571072180 -4.475254345098 1.007825032230 H 4.726089052570 -1.288318707401 -6.254891991254 1.007825032230 H 5.967694598497 -5.360178940711 -7.923242529159 1.007825032230 H 9.210346191629 -7.915888644544 -1.616524449055 1.007825032230 H 10.584859485123 -12.253462280642 -0.175266218216 1.007825032230 H 7.302674280388 -15.337026533522 1.129454812021 1.007825032230 H -0.782656807188 -12.013432556694 0.508701835883 1.007825032230 H -1.676832870927 -14.932045784175 1.605652373381 1.007825032230 H 1.666844864521 -9.667697584646 -0.503604602747 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00208 B = 0.00051 C = 0.00044 [cm^-1] Rotational constants: A = 62.20987 B = 15.20813 C = 13.24622 [MHz] Nuclear repulsion = 6520.740004717811644 Charge = -1 Multiplicity = 1 Electrons = 344 Nalpha = 172 Nbeta = 172 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 320 Number of basis functions: 676 Number of Cartesian functions: 720 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1410055 Total Blocks = 9658 Max Points = 256 Max Functions = 440 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 37, 43 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 29, 32, 35, 38-42, 45 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 18, 28, 31, 34, 36, 51, 53-70 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 21, 23, 25, 30, 33, 44, 46-50, 52 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 4147 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1282 Number of basis functions: 3916 Number of Cartesian functions: 4652 Spherical Harmonics?: true Max angular momentum: 4 Cached 4.3% of DFT collocation blocks in 0.416 [GiB]. Minimum eigenvalue in the overlap matrix is 8.0821446685E-04. Reciprocal condition number of the overlap matrix is 1.1434261043E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 676 676 ------------------------- Total 676 676 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2935.36084601080302 -2.93536e+03 0.00000e+00 @DF-RKS iter 1: -2932.86923759398314 2.49161e+00 3.51164e-03 ADIIS/DIIS @DF-RKS iter 2: -2907.19178679560764 2.56775e+01 7.46665e-03 ADIIS/DIIS @DF-RKS iter 3: -2890.34080397690013 1.68510e+01 9.09186e-03 ADIIS/DIIS @DF-RKS iter 4: -2934.90503849876177 -4.45642e+01 1.66629e-03 ADIIS/DIIS @DF-RKS iter 5: -2935.33536043094318 -4.30322e-01 9.92010e-04 ADIIS/DIIS @DF-RKS iter 6: -2935.50675339319650 -1.71393e-01 4.70473e-04 ADIIS/DIIS @DF-RKS iter 7: -2935.54958061505340 -4.28272e-02 2.45030e-04 ADIIS/DIIS @DF-RKS iter 8: -2934.60993776662281 9.39643e-01 1.31276e-03 ADIIS/DIIS @DF-RKS iter 9: -2934.71453764411672 -1.04600e-01 1.20264e-03 ADIIS/DIIS @DF-RKS iter 10: -2934.72372909494698 -9.19145e-03 1.19570e-03 ADIIS/DIIS @DF-RKS iter 11: -2934.70699533447123 1.67338e-02 1.21829e-03 ADIIS/DIIS @DF-RKS iter 12: -2935.55489329964848 -8.47898e-01 1.97233e-04 ADIIS/DIIS @DF-RKS iter 13: -2935.56063934037820 -5.74604e-03 1.24948e-04 ADIIS/DIIS @DF-RKS iter 14: -2934.68596546118806 8.74674e-01 1.24633e-03 ADIIS/DIIS @DF-RKS iter 15: -2934.72368528236302 -3.77198e-02 1.21802e-03 ADIIS/DIIS @DF-RKS iter 16: -2934.69761144752556 2.60738e-02 1.23458e-03 ADIIS/DIIS @DF-RKS iter 17: -2934.70579000728003 -8.17856e-03 1.23060e-03 ADIIS/DIIS @DF-RKS iter 18: -2934.69217607235714 1.36139e-02 1.23718e-03 ADIIS/DIIS @DF-RKS iter 19: -2935.56122931398340 -8.69053e-01 1.17891e-04 ADIIS/DIIS @DF-RKS iter 20: -2934.74726640283279 8.13963e-01 1.21922e-03 ADIIS/DIIS @DF-RKS iter 21: -2934.70528204821721 4.19844e-02 1.22240e-03 ADIIS/DIIS @DF-RKS iter 22: -2934.71925248168282 -1.39704e-02 1.22977e-03 ADIIS/DIIS @DF-RKS iter 23: -2934.74924427592214 -2.99918e-02 1.22060e-03 ADIIS/DIIS @DF-RKS iter 24: -2934.77148327051373 -2.22390e-02 1.22070e-03 ADIIS/DIIS @DF-RKS iter 25: -2934.75627025040967 1.52130e-02 1.22309e-03 ADIIS/DIIS @DF-RKS iter 26: -2934.75927705441472 -3.00680e-03 1.21752e-03 ADIIS/DIIS @DF-RKS iter 27: -2934.74369881667781 1.55782e-02 1.22606e-03 ADIIS/DIIS @DF-RKS iter 28: -2934.73900573143510 4.69309e-03 1.22471e-03 ADIIS/DIIS @DF-RKS iter 29: -2934.73440807993893 4.59765e-03 1.22564e-03 ADIIS/DIIS @DF-RKS iter 30: -2909.25800837469205 2.54764e+01 6.71880e-03 ADIIS/DIIS @DF-RKS iter 31: -2935.09354152265769 -2.58355e+01 1.48497e-03 ADIIS/DIIS @DF-RKS iter 32: -2935.44903781918129 -3.55496e-01 6.23741e-04 ADIIS/DIIS @DF-RKS iter 33: -2935.49763564099067 -4.85978e-02 4.98485e-04 ADIIS/DIIS @DF-RKS iter 34: -2935.52422925864494 -2.65936e-02 3.81278e-04 ADIIS/DIIS @DF-RKS iter 35: -2935.55415391298084 -2.99247e-02 2.03266e-04 ADIIS/DIIS @DF-RKS iter 36: -2934.63309031480321 9.21064e-01 1.28706e-03 ADIIS/DIIS @DF-RKS iter 37: -2934.63880144033328 -5.71113e-03 1.28092e-03 ADIIS/DIIS @DF-RKS iter 38: -2934.64704599019888 -8.24455e-03 1.27316e-03 ADIIS/DIIS @DF-RKS iter 39: -2934.64580334899847 1.24264e-03 1.27378e-03 ADIIS/DIIS @DF-RKS iter 40: -2934.64989587998480 -4.09253e-03 1.27494e-03 ADIIS/DIIS @DF-RKS iter 41: -2934.64947694036755 4.18940e-04 1.27641e-03 ADIIS/DIIS @DF-RKS iter 42: -2935.55494608127128 -9.05469e-01 1.87992e-04 ADIIS/DIIS @DF-RKS iter 43: -2934.66462281272516 8.90323e-01 1.26266e-03 ADIIS/DIIS @DF-RKS iter 44: -2934.68700214944329 -2.23793e-02 1.24312e-03 ADIIS/DIIS @DF-RKS iter 45: -2935.55921196543704 -8.72210e-01 1.42431e-04 ADIIS/DIIS @DF-RKS iter 46: -2935.56142061474065 -2.20865e-03 1.11298e-04 ADIIS/DIIS @DF-RKS iter 47: -2934.71850392786064 8.42917e-01 1.22581e-03 ADIIS/DIIS @DF-RKS iter 48: -2934.71766352583563 8.40402e-04 1.22623e-03 ADIIS/DIIS @DF-RKS iter 49: -2934.72296562558995 -5.30210e-03 1.22308e-03 ADIIS/DIIS @DF-RKS iter 50: -2934.72390167948834 -9.36054e-04 1.21797e-03 ADIIS/DIIS @DF-RKS iter 51: -2934.71142855730113 1.24731e-02 1.22210e-03 ADIIS/DIIS @DF-RKS iter 52: -2934.73973696775556 -2.83084e-02 1.21076e-03 ADIIS/DIIS @DF-RKS iter 53: -2934.74197345856874 -2.23649e-03 1.21783e-03 ADIIS/DIIS @DF-RKS iter 54: -2934.73697458214519 4.99888e-03 1.21714e-03 ADIIS/DIIS @DF-RKS iter 55: -2934.74362353015431 -6.64895e-03 1.21338e-03 ADIIS/DIIS @DF-RKS iter 56: -2934.71910628308615 2.45172e-02 1.22497e-03 ADIIS/DIIS @DF-RKS iter 57: -2925.27943625676244 9.43967e+00 4.42895e-03 ADIIS/DIIS @DF-RKS iter 58: -2935.33628173405077 -1.00568e+01 1.00967e-03 ADIIS/DIIS @DF-RKS iter 59: -2935.46552400101655 -1.29242e-01 5.91665e-04 ADIIS/DIIS @DF-RKS iter 60: -2935.50617918339367 -4.06552e-02 4.60976e-04 ADIIS/DIIS @DF-RKS iter 61: -2935.52794450313695 -2.17653e-02 3.66811e-04 ADIIS/DIIS @DF-RKS iter 62: -2935.54779134050386 -1.98468e-02 2.48765e-04 ADIIS/DIIS @DF-RKS iter 63: -2934.71734877925428 8.30443e-01 1.22124e-03 ADIIS/DIIS @DF-RKS iter 64: -2934.70761662911173 9.73215e-03 1.22850e-03 ADIIS/DIIS @DF-RKS iter 65: -2934.70811242726677 -4.95798e-04 1.22674e-03 ADIIS/DIIS @DF-RKS iter 66: -2935.56030293755248 -8.52191e-01 1.32944e-04 ADIIS/DIIS @DF-RKS iter 67: -2931.29933783935439 4.26097e+00 2.62007e-03 ADIIS/DIIS @DF-RKS iter 68: -2931.31375749023891 -1.44197e-02 2.61573e-03 ADIIS/DIIS @DF-RKS iter 69: -2934.61557257241839 -3.30182e+00 1.32172e-03 ADIIS/DIIS @DF-RKS iter 70: -2934.64450868168478 -2.89361e-02 1.28415e-03 ADIIS/DIIS @DF-RKS iter 71: -2934.66701623075915 -2.25075e-02 1.26564e-03 ADIIS/DIIS @DF-RKS iter 72: -2934.79965790585766 -1.32642e-01 1.17273e-03 ADIIS/DIIS @DF-RKS iter 73: -2934.68043949403454 1.19218e-01 1.24904e-03 ADIIS/DIIS @DF-RKS iter 74: -2934.68490194300011 -4.46245e-03 1.24018e-03 ADIIS/DIIS @DF-RKS iter 75: -2934.69920781017436 -1.43059e-02 1.22819e-03 ADIIS/DIIS @DF-RKS iter 76: -2934.71721943320972 -1.80116e-02 1.23106e-03 ADIIS/DIIS @DF-RKS iter 77: -2934.95250023689869 -2.35281e-01 1.56264e-03 ADIIS/DIIS @DF-RKS iter 78: -2935.42470636893631 -4.72206e-01 7.07711e-04 ADIIS/DIIS @DF-RKS iter 79: -2935.49504096714236 -7.03346e-02 5.03261e-04 ADIIS/DIIS @DF-RKS iter 80: -2935.53582537465536 -4.07844e-02 3.18756e-04 ADIIS/DIIS @DF-RKS iter 81: -2934.70486354986042 8.30962e-01 1.22801e-03 ADIIS/DIIS @DF-RKS iter 82: -2934.69681282233660 8.05073e-03 1.22722e-03 ADIIS/DIIS @DF-RKS iter 83: -2935.55967798665552 -8.62865e-01 1.36602e-04 ADIIS/DIIS @DF-RKS iter 84: -2934.60505570232590 9.54622e-01 1.32372e-03 ADIIS/DIIS @DF-RKS iter 85: -2934.60510787894555 -5.21766e-05 1.32117e-03 ADIIS/DIIS @DF-RKS iter 86: -2934.60566864370730 -5.60765e-04 1.32112e-03 ADIIS/DIIS @DF-RKS iter 87: -2934.60601371564690 -3.45072e-04 1.31913e-03 ADIIS/DIIS @DF-RKS iter 88: -2934.63708502771215 -3.10713e-02 1.29072e-03 ADIIS/DIIS @DF-RKS iter 89: -2934.62790999066965 9.17504e-03 1.29962e-03 ADIIS/DIIS @DF-RKS iter 90: -2934.80574812743816 -1.77838e-01 1.17379e-03 ADIIS/DIIS @DF-RKS iter 91: -2934.70841809189278 9.73300e-02 1.23025e-03 ADIIS/DIIS @DF-RKS iter 92: -2934.70380021506890 4.61788e-03 1.22854e-03 ADIIS/DIIS @DF-RKS iter 93: -2934.72803735042771 -2.42371e-02 1.21478e-03 ADIIS/DIIS @DF-RKS iter 94: -2931.46276534006029 3.26527e+00 2.86082e-03 ADIIS/DIIS @DF-RKS iter 95: -2935.37961960909570 -3.91685e+00 8.87248e-04 ADIIS/DIIS @DF-RKS iter 96: -2935.47610856155598 -9.64890e-02 5.44598e-04 ADIIS/DIIS @DF-RKS iter 97: -2935.52060758141761 -4.44990e-02 3.92733e-04 ADIIS/DIIS @DF-RKS iter 98: -2935.54010576960172 -1.94982e-02 2.95401e-04 ADIIS/DIIS @DF-RKS iter 99: -2935.55700282718681 -1.68971e-02 1.72819e-04 ADIIS/DIIS @DF-RKS iter 100: -2934.60811530585079 9.48888e-01 1.31977e-03 ADIIS/DIIS @DF-RKS iter 101: -2934.61265775728452 -4.54245e-03 1.31335e-03 ADIIS/DIIS @DF-RKS iter 102: -2934.61091435940762 1.74340e-03 1.31490e-03 ADIIS/DIIS @DF-RKS iter 103: -2934.61266900725332 -1.75465e-03 1.31355e-03 ADIIS/DIIS @DF-RKS iter 104: -2934.62353448747717 -1.08655e-02 1.30392e-03 ADIIS/DIIS @DF-RKS iter 105: -2934.61994235066504 3.59214e-03 1.30985e-03 ADIIS/DIIS @DF-RKS iter 106: -2934.69684817618372 -7.69058e-02 1.24991e-03 ADIIS/DIIS @DF-RKS iter 107: -2935.55831076463983 -8.61463e-01 1.56596e-04 ADIIS/DIIS @DF-RKS iter 108: -2935.56007536341531 -1.76460e-03 1.31320e-04 ADIIS/DIIS @DF-RKS iter 109: -2935.56255230330999 -2.47694e-03 1.06644e-04 ADIIS/DIIS @DF-RKS iter 110: -2934.76961012130960 7.92942e-01 1.22895e-03 ADIIS/DIIS @DF-RKS iter 111: -2934.76937519807689 2.34923e-04 1.20694e-03 ADIIS/DIIS @DF-RKS iter 112: -2934.82216058569793 -5.27854e-02 1.22088e-03 ADIIS/DIIS @DF-RKS iter 113: -2934.74384845525447 7.83121e-02 1.22785e-03 ADIIS/DIIS @DF-RKS iter 114: -2934.74362287827262 2.25577e-04 1.23063e-03 ADIIS/DIIS @DF-RKS iter 115: -2934.72990880268844 1.37141e-02 1.23677e-03 ADIIS/DIIS @DF-RKS iter 116: -2934.76013962821162 -3.02308e-02 1.22771e-03 ADIIS/DIIS @DF-RKS iter 117: -2934.79387844508028 -3.37388e-02 1.22936e-03 ADIIS/DIIS @DF-RKS iter 118: -2934.75938783416677 3.44906e-02 1.23343e-03 ADIIS/DIIS @DF-RKS iter 119: -2934.75166396125860 7.72387e-03 1.23535e-03 ADIIS/DIIS @DF-RKS iter 120: -2925.69793825505349 9.05373e+00 4.23592e-03 ADIIS/DIIS @DF-RKS iter 121: -2935.35777334091199 -9.65984e+00 9.59747e-04 ADIIS/DIIS @DF-RKS iter 122: -2935.48426274622580 -1.26489e-01 5.22862e-04 ADIIS/DIIS @DF-RKS iter 123: -2935.51670680852794 -3.24441e-02 4.11168e-04 ADIIS/DIIS @DF-RKS iter 124: -2935.53681030555254 -2.01035e-02 3.18358e-04 ADIIS/DIIS @DF-RKS iter 125: -2935.55497674410572 -1.81664e-02 1.85689e-04 ADIIS/DIIS @DF-RKS iter 126: -2934.65360041380882 9.01376e-01 1.27266e-03 ADIIS/DIIS @DF-RKS iter 127: -2934.67434578755274 -2.07454e-02 1.24352e-03 ADIIS/DIIS @DF-RKS iter 128: -2934.65669096376405 1.76548e-02 1.27239e-03 ADIIS/DIIS @DF-RKS iter 129: -2934.66777162112703 -1.10807e-02 1.26289e-03 ADIIS/DIIS @DF-RKS iter 130: -2934.67022144776593 -2.44983e-03 1.26083e-03 ADIIS/DIIS @DF-RKS iter 131: -2934.66014049516525 1.00810e-02 1.27024e-03 ADIIS/DIIS @DF-RKS iter 132: -2935.55957734596495 -8.99437e-01 1.40587e-04 ADIIS/DIIS @DF-RKS iter 133: -2934.62858335893816 9.30994e-01 1.29572e-03 ADIIS/DIIS @DF-RKS iter 134: -2934.70942900775026 -8.08456e-02 1.22826e-03 ADIIS/DIIS @DF-RKS iter 135: -2935.56101401194928 -8.51585e-01 1.18799e-04 ADIIS/DIIS @DF-RKS iter 136: -2934.74304901239202 8.17965e-01 1.21695e-03 ADIIS/DIIS @DF-RKS iter 137: -2934.73275734631625 1.02917e-02 1.22258e-03 ADIIS/DIIS @DF-RKS iter 138: -2934.70351032927965 2.92470e-02 1.22250e-03 ADIIS/DIIS @DF-RKS iter 139: -2934.72669151269201 -2.31812e-02 1.22485e-03 ADIIS/DIIS @DF-RKS iter 140: -2934.72693651849386 -2.45006e-04 1.22630e-03 ADIIS/DIIS @DF-RKS iter 141: -2934.73468552392114 -7.74901e-03 1.22197e-03 ADIIS/DIIS @DF-RKS iter 142: -2934.71345806313093 2.12275e-02 1.23590e-03 ADIIS/DIIS @DF-RKS iter 143: -2934.72879517412048 -1.53371e-02 1.23259e-03 ADIIS/DIIS @DF-RKS iter 144: -2934.74858739592401 -1.97922e-02 1.22386e-03 ADIIS/DIIS @DF-RKS iter 145: -2934.75625785578677 -7.67046e-03 1.22087e-03 ADIIS/DIIS @DF-RKS iter 146: -2917.78335677158748 1.69729e+01 5.56052e-03 ADIIS/DIIS @DF-RKS iter 147: -2935.25346303276956 -1.74701e+01 1.20681e-03 ADIIS/DIIS @DF-RKS iter 148: -2935.46756131104894 -2.14098e-01 5.71948e-04 ADIIS/DIIS @DF-RKS iter 149: -2935.50218956617255 -3.46283e-02 4.81796e-04 ADIIS/DIIS @DF-RKS iter 150: -2935.52485953869700 -2.26700e-02 3.75531e-04 ADIIS/DIIS @DF-RKS iter 151: -2935.55122277483997 -2.63632e-02 2.25466e-04 ADIIS/DIIS @DF-RKS iter 152: -2934.70988461692286 8.41338e-01 1.22364e-03 ADIIS/DIIS @DF-RKS iter 153: -2934.66840872515377 4.14759e-02 1.26899e-03 ADIIS/DIIS @DF-RKS iter 154: -2934.80457399930947 -1.36165e-01 1.16662e-03 ADIIS/DIIS @DF-RKS iter 155: -2934.73864126205581 6.59327e-02 1.21198e-03 ADIIS/DIIS @DF-RKS iter 156: -2934.74442361392357 -5.78235e-03 1.20699e-03 ADIIS/DIIS @DF-RKS iter 157: -2934.71646095340475 2.79627e-02 1.22717e-03 ADIIS/DIIS @DF-RKS iter 158: -2935.55418995914215 -8.37729e-01 1.88869e-04 ADIIS/DIIS @DF-RKS iter 159: -2934.71986286166884 8.34327e-01 1.21389e-03 ADIIS/DIIS @DF-RKS iter 160: -2935.55925846759555 -8.39396e-01 1.43550e-04 ADIIS/DIIS @DF-RKS iter 161: -2935.55956540163606 -3.06934e-04 1.34469e-04 ADIIS/DIIS @DF-RKS iter 162: -2935.56443220340861 -4.86680e-03 8.70348e-05 DIIS @DF-RKS iter 163: -2934.70962458128633 8.54808e-01 1.26306e-03 ADIIS/DIIS @DF-RKS iter 164: -2934.71137874166106 -1.75416e-03 1.27536e-03 ADIIS/DIIS @DF-RKS iter 165: -2934.70143227991866 9.94646e-03 1.27440e-03 ADIIS/DIIS @DF-RKS iter 166: -2934.71108680904717 -9.65453e-03 1.27272e-03 ADIIS/DIIS @DF-RKS iter 167: -2934.69484846205933 1.62383e-02 1.27872e-03 ADIIS/DIIS @DF-RKS iter 168: -2934.69407289482933 7.75567e-04 1.27878e-03 ADIIS/DIIS @DF-RKS iter 169: -2934.75012143687718 -5.60485e-02 1.24444e-03 ADIIS/DIIS @DF-RKS iter 170: -2934.84851716170715 -9.83957e-02 1.21431e-03 ADIIS/DIIS @DF-RKS iter 171: -2934.81631478754298 3.22024e-02 1.22842e-03 ADIIS/DIIS @DF-RKS iter 172: -2934.79161844510554 2.46963e-02 1.23150e-03 ADIIS/DIIS @DF-RKS iter 173: -2926.04557360735862 8.74604e+00 4.17702e-03 ADIIS/DIIS @DF-RKS iter 174: -2935.37259236110003 -9.32702e+00 9.32034e-04 ADIIS/DIIS @DF-RKS iter 175: -2935.48905568776718 -1.16463e-01 5.16522e-04 ADIIS/DIIS @DF-RKS iter 176: -2935.52679638186646 -3.77407e-02 3.68055e-04 ADIIS/DIIS @DF-RKS iter 177: -2935.54316429701112 -1.63679e-02 2.75438e-04 ADIIS/DIIS @DF-RKS iter 178: -2935.56032239528349 -1.71581e-02 1.29236e-04 ADIIS/DIIS @DF-RKS iter 179: -2934.61400336019551 9.46319e-01 1.31387e-03 ADIIS/DIIS @DF-RKS iter 180: -2934.63286150118211 -1.88581e-02 1.28990e-03 ADIIS/DIIS @DF-RKS iter 181: -2934.63261927590020 2.42225e-04 1.29456e-03 ADIIS/DIIS @DF-RKS iter 182: -2934.64040817210025 -7.78890e-03 1.28775e-03 ADIIS/DIIS @DF-RKS iter 183: -2934.62707782334610 1.33303e-02 1.30256e-03 ADIIS/DIIS @DF-RKS iter 184: -2934.61952439954075 7.55342e-03 1.30988e-03 ADIIS/DIIS @DF-RKS iter 185: -2934.70980373473685 -9.02793e-02 1.24150e-03 ADIIS/DIIS @DF-RKS iter 186: -2934.67631901769937 3.34847e-02 1.26100e-03 ADIIS/DIIS @DF-RKS iter 187: -2934.68242495292679 -6.10594e-03 1.25703e-03 ADIIS/DIIS @DF-RKS iter 188: -2934.68762147448115 -5.19652e-03 1.25112e-03 ADIIS/DIIS @DF-RKS iter 189: -2925.92547817302511 8.76214e+00 4.15447e-03 ADIIS/DIIS @DF-RKS iter 190: -2935.31772735888126 -9.39225e+00 1.07328e-03 ADIIS/DIIS @DF-RKS iter 191: -2935.44396005874978 -1.26233e-01 6.55931e-04 ADIIS/DIIS @DF-RKS iter 192: -2935.49564115215117 -5.16811e-02 4.99024e-04 ADIIS/DIIS @DF-RKS iter 193: -2935.53353269902664 -3.78915e-02 3.39649e-04 ADIIS/DIIS @DF-RKS iter 194: -2935.54757308370745 -1.40404e-02 2.55305e-04 ADIIS/DIIS @DF-RKS iter 195: -2934.61859332462700 9.28980e-01 1.30533e-03 ADIIS/DIIS @DF-RKS iter 196: -2934.62021693054066 -1.62361e-03 1.30375e-03 ADIIS/DIIS @DF-RKS iter 197: -2934.62146859107770 -1.25166e-03 1.30323e-03 ADIIS/DIIS @DF-RKS iter 198: -2934.62050088801016 9.67703e-04 1.30409e-03 ADIIS/DIIS @DF-RKS iter 199: -2934.62644757534781 -5.94669e-03 1.29794e-03 ADIIS/DIIS @DF-RKS iter 200: -2934.61914842861006 7.29915e-03 1.30907e-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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137175986} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 19 September 2024 12:25PM Process ID: 768 Host: openff-qca-qm-jw-phos-dc7495cbc-rtl77 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.647132979284216, -9.063958706895075, -0.18326947146664285, -6.238480510506375, -8.622298631294633, 0.669984568382115, -4.468886662608915, -10.458777725127277, 0.5527787435284545, -2.1239036865742413, -9.879531522046173, 1.4066533845085956, -1.2842970751977052, -7.71766762307818, 2.3919767070195124, -3.104044660523467, -5.923119243874064, 2.496868699967209, -5.60416586436664, -6.2402838526391875, 1.6482892960242417, -6.994081517470653, -4.066279451730537, 1.9704622492384822, -5.386597635476048, -2.4493260421707004, 3.016871651668396, -3.0077427469973763, -3.49996600938345, 3.4122141840621594, -0.7224716599222879, -2.178318238913328, 4.399629325503659, 0.30270311745068007, -3.544537977868264, 5.568783098087902, 1.0065403989975141, -1.1977785253336033, 2.2884067297926856, 2.7197654405301646, -3.032642101999103, 1.322237273487974, -0.22688372110696972, -0.5053790622525307, 0.7582597115522943, 2.284515949819695, 1.0519732446292036, 3.657571517114868, 4.106284933108513, 0.12649981036949912, 5.320690485229198, 6.952495646548132, 2.0604657565430906, 5.731514243556517, 8.703560157455115, 0.13963102493089644, 7.023712295704409, 6.004370325354627, 4.254094779248568, 7.388546714448424, 7.606136607276002, 2.784151556057034, 2.981553373715496, 3.1251692308487966, 2.392171867681353, 2.3109384213735273, -0.05254471351454331, 2.1544802586308878, 5.0550482357552715, -1.7410094084954877, 3.918149623608605, 3.499018457432443, -3.896454434586797, 4.67484005154512, 4.945440553459909, -6.253445427307649, 6.135856347176904, 3.4090026376193028, -8.329269987147761, 3.730017814975945, 3.5460262514720564, -11.420818531425633, 3.3678140802598975, 3.9082409728486627, -11.307206257884967, 0.2337583012195343, 4.502315406685577, -10.426532219676082, -0.43632127405618987, 6.940666783466229, -12.785931935933005, 3.606685780695082, 1.419767044057736, -12.411703387327314, 4.636191737405574, 6.267792040125772, -5.454786482023293, 6.452500256521144, 0.6858891988460752, -7.1270018479124015, 8.320327667380756, 4.990207262513357, 0.5823306563982772, 3.0354944171151113, 6.803976783396628, -1.5681334290750473, -0.0866392354910743, 5.765070939102098, -9.133446524965798, -10.869906341209168, -0.53668333878172, -9.969542979976328, -7.717717531534263, 0.12003079798626545, -0.7421209053999092, -11.404768254880004, 1.2693517768880926, -5.830437198861896, -0.5134996059722005, 3.525770233613434, 1.8218517412972306, -4.631000010590671, 1.2337301540622316, -2.3570093301960515, 2.9839699974531935, 1.752360696548549, -0.6266149361327245, 5.5784141517892225, 2.955309139015524, -10.464681041 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-22 20:17 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	216	100	0	2	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18879	123	60	90	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 69 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175797, 137175800, 137175802, 137175805, 137175807, 137175814, 137175821, 137175826, 137175829, 137175830, 137175835, 137175836, 137175839, 137175840, 137175959, 137176016, 137176020, 137176023, 137176026, 137176028, 137176031, 137176032, 137176033, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176068, 137176070, 137176071, 137176072, 137176073, 137176075, 137176076, 137176077, 137176079, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176098, 137176100, 137176101, 137176106, 137176107, 137176110, 137176125, 137176127, 137176128, 137176130, 137176131, 137176132, 137176135, 137176137, 137176140, 137176143, 137176144, 137176145, 137176147, 137176150, 137176152, 137176153, 137176154, 137176155} ------------------------------------- ------------------------------------- count : 4 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176091, 137176044, 137176102, 137175791} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 12 September 2024 06:30PM Process ID: 62 Host: openff-qca-qm-jw-phos-659c487567-xrq9n PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.2275248857060275, 6.303001243871539, -3.4290986676748356, -0.26526248710249817, 7.2022221098486385, -3.410990818549023, -0.7170220009774907, 9.719052447988648, -3.3471777609309914, -3.1614195727495242, 10.479092632194066, -3.333327136775035, -5.280363094163418, 9.06045222854682, -3.374067516190308, -4.699613596205645, 6.592773248313813, -3.436441951863538, -2.299432734487366, 5.534321492846198, -3.4588973912646646, -2.4374247283070067, 2.9436956361666473, -3.5276398075490296, -4.875438372227543, 2.439402311338018, -3.5459823468342577, -6.325299296959671, 4.585625548570915, -3.492776758119292, -9.085019243937657, 4.681235950851805, -3.5024241601323896, -9.593860967339877, 6.427535491609368, -4.55949740244139, -10.271105539414826, 4.606299025639352, -0.883975930197281, -10.362725024725194, 7.026362584957228, 0.2369365147524986, -10.680423504019084, 7.236193229740596, 3.3468730417207198, -10.702764414770412, 10.077684874200289, 3.8413672172764723, -8.367130679611945, 5.876207618195295, 4.410185638050971, -13.19032591219842, 5.927373986293814, 3.909602414035836, -9.226925478643535, 3.3291229837907794, 0.3707665852370336, -12.866420691820643, 3.5354793729283025, -1.4648949992601101, -14.430979280429634, 5.476146849991827, -2.49901653352265, -13.826526154731818, 2.7629993062693377, 0.19510925450468847, -12.285067073356789, 1.6095055183743618, -3.5295421684880157, -11.70508180292896, -1.00728786994462, -2.4848615141756643, -11.188003282846962, -2.65883573664758, -4.528158699535196, -10.49335411521174, -5.612182785024552, -3.9187891205494214, -7.5226295763185895, -5.237138280646338, -3.146109001450362, -5.399689448730368, -7.3027155709785045, -2.2649861788622285, -3.008079588682923, -5.377336175847948, -1.8700483320660277, -3.2225074931441435, -3.3893725923672062, -0.087186452445171, -0.7728839358002936, -1.8805203337943412, -0.06942541884873861, -0.47025684738010753, -1.0082505737153526, -1.9267285141911172, 1.4992959821207592, -3.4405735931675916, 0.7575037461003259, 3.7369896848199082, -2.3350919552965226, -0.2717777861935814, 1.4361979124242306, -5.419976512490863, 0.16389021666154804, 1.4724025009378432, -3.081371809275347, 3.6010565465247932, 3.8539725723785097, -3.529310299671536, 4.732546845157335, 0.0758457484062387, -4.344068469681252, 4.470353898253283, 0.6659253444050093, -0.3264713876079624, 3.8420273135703664, 2.285110561588507, 1.0353766656700356, 3.731160603077053, -0.5888702955900197, 0.2582082305897525, 6.334764682249709, 0.8577716397506896, 1.0099107522108364, 8.28219419243635, -0.24577266844116183, 1.5618851716781426, 10.595565874864397, -2.8535982465649963, 1.3234817511147792, 10.854674503061078, -4.306937763571577, 0.5400824033242533, 8.800758887475789, -7.035908829728528, 0.290977250967746, 9.049442994330256, -8.409097617397805, -0.49382865351749483, 6.952398377098745, -8.123826391175978, 0.7948101861193729, 11.070697503613145, -3.106051172223169, 0.012230246849149414, 6.529918259685361, -1.017422680612044, 0.13892715097269184, 1.7562352108342745, -4.80749657898814, -9.009671112753809, -4.477740939911643, -6.162331073646417, -8.394216206953224, 0.264651715285643, -10.619760354445857, -7.081805442563547, -6.365511198574747, -11.948414224184484, -6.4749503712410625, -1.6143885986931872, -13.820601242797158, 1.4795783973036636, -4.91987861785156, -10.066839218372706, 2.5272120523507327, -4.84034320304287, 3.6935784963422025, 7.52715582513972, -3.4842008918247642, 2.5756403850193723, 4.429005582014957, -3.5672799857679456, -3.4538036017229663, 12.508174631214642, -3.281128206571606, -5.700653094923477, 0.5702689012361193, -3.59811167720262, -14.5310887385627, 6.788707191670841, -1.2244744824081906, -13.324321582917193, -1.7248862393747066, -1.427764543680746, -10.055471190223667, -0.9236980403723728, -1.2490778467252008, -4.813547092665353, -2.179355921049046, -0.6195493675166772, -3.5874152605616767, -4.199978784072669, 1.7816468122642166, 5.135869819492701, -3.3732689482121403, 0.2927367917442525, 4.317141784947137, -5.268923321710861, 4.357607249344738, 2.872025840846263, 1.1555487968259308, 7.947488692956564, 0.9075006763036693, 2.1683756958344693, 12.178172368404963, -3.7369036729631504, 1.7514908561750668, 12.658258434659421, -7.5983927750737505, -0.8665732744307648, 5.257498929220719, -10.317298977897725, -0.6658513211901392, 7.019519908504977, -4.099255793255265, -0.60153250817514, 4.84842781995643], 'id': 122268016, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b3b0ef9e49d607009646518eaa33ee14ed34f0fc'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpo0iro_ak_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-659c487567-xrq9n *** at Thu Sep 12 18:30:55 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 8 Threads, 24576 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.227524885706 6.303001243872 -3.429098667675 14.003074004430 C -0.265262487102 7.202222109849 -3.410990818549 12.000000000000 N -0.717022000977 9.719052447989 -3.347177760931 14.003074004430 C -3.161419572750 10.479092632194 -3.333327136775 12.000000000000 N -5.280363094163 9.060452228547 -3.374067516190 14.003074004430 C -4.699613596206 6.592773248314 -3.436441951864 12.000000000000 C -2.299432734487 5.534321492846 -3.458897391265 12.000000000000 N -2.437424728307 2.943695636167 -3.527639807549 14.003074004430 C -4.875438372228 2.439402311338 -3.545982346834 12.000000000000 N -6.325299296960 4.585625548571 -3.492776758119 14.003074004430 C -9.085019243938 4.681235950852 -3.502424160132 12.000000000000 H -9.593860967340 6.427535491609 -4.559497402441 1.007825032230 C -10.271105539415 4.606299025639 -0.883975930197 12.000000000000 O -10.362725024725 7.026362584957 0.236936514752 15.994914619570 P -10.680423504019 7.236193229741 3.346873041721 30.973761998420 O -10.702764414770 10.077684874200 3.841367217276 15.994914619570 O -8.367130679612 5.876207618195 4.410185638051 15.994914619570 O -13.190325912198 5.927373986294 3.909602414036 15.994914619570 H -9.226925478644 3.329122983791 0.370766585237 1.007825032230 C -12.866420691821 3.535479372928 -1.464894999260 12.000000000000 O -14.430979280430 5.476146849992 -2.499016533523 15.994914619570 H -13.826526154732 2.762999306269 0.195109254505 1.007825032230 C -12.285067073357 1.609505518374 -3.529542168488 12.000000000000 C -11.705081802929 -1.007287869945 -2.484861514176 12.000000000000 O -11.188003282847 -2.658835736648 -4.528158699535 15.994914619570 P -10.493354115212 -5.612182785025 -3.918789120549 30.973761998420 O -7.522629576319 -5.237138280646 -3.146109001450 15.994914619570 P -5.399689448730 -7.302715570979 -2.264986178862 30.973761998420 O -3.008079588683 -5.377336175848 -1.870048332066 15.994914619570 C -3.222507493144 -3.389372592367 -0.087186452445 12.000000000000 C -0.772883935800 -1.880520333794 -0.069425418849 12.000000000000 H -0.470256847380 -1.008250573715 -1.926728514191 1.007825032230 C 1.499295982121 -3.440573593168 0.757503746100 12.000000000000 O 3.736989684820 -2.335091955297 -0.271777786194 15.994914619570 H 1.436197912424 -5.419976512491 0.163890216662 1.007825032230 C 1.472402500938 -3.081371809275 3.601056546525 12.000000000000 O 3.853972572379 -3.529310299672 4.732546845157 15.994914619570 H 0.075845748406 -4.344068469681 4.470353898253 1.007825032230 C 0.665925344405 -0.326471387608 3.842027313570 12.000000000000 H 2.285110561589 1.035376665670 3.731160603077 1.007825032230 N -0.588870295590 0.258208230590 6.334764682250 14.003074004430 C 0.857771639751 1.009910752211 8.282194192436 12.000000000000 C -0.245772668441 1.561885171678 10.595565874864 12.000000000000 C -2.853598246565 1.323481751115 10.854674503061 12.000000000000 C -4.306937763572 0.540082403324 8.800758887476 12.000000000000 C -7.035908829729 0.290977250968 9.049442994330 12.000000000000 N -8.409097617398 -0.493828653517 6.952398377099 14.003074004430 O -8.123826391176 0.794810186119 11.070697503613 15.994914619570 C -3.106051172223 0.012230246849 6.529918259685 12.000000000000 O -1.017422680612 0.138927150973 1.756235210834 15.994914619570 O -4.807496578988 -9.009671112754 -4.477740939912 15.994914619570 O -6.162331073646 -8.394216206953 0.264651715286 15.994914619570 O -10.619760354446 -7.081805442564 -6.365511198575 15.994914619570 O -11.948414224184 -6.474950371241 -1.614388598693 15.994914619570 H -13.820601242797 1.479578397304 -4.919878617852 1.007825032230 O -10.066839218373 2.527212052351 -4.840343203043 15.994914619570 H 3.693578496342 7.527155825140 -3.484200891825 1.007825032230 H 2.575640385019 4.429005582015 -3.567279985768 1.007825032230 H -3.453803601723 12.508174631215 -3.281128206572 1.007825032230 H -5.700653094923 0.570268901236 -3.598111677203 1.007825032230 H -14.531088738563 6.788707191671 -1.224474482408 1.007825032230 H -13.324321582917 -1.724886239375 -1.427764543681 1.007825032230 H -10.055471190224 -0.923698040372 -1.249077846725 1.007825032230 H -4.813547092665 -2.179355921049 -0.619549367517 1.007825032230 H -3.587415260562 -4.199978784073 1.781646812264 1.007825032230 H 5.135869819493 -3.373268948212 0.292736791744 1.007825032230 H 4.317141784947 -5.268923321711 4.357607249345 1.007825032230 H 2.872025840846 1.155548796826 7.947488692957 1.007825032230 H 0.907500676304 2.168375695834 12.178172368405 1.007825032230 H -3.736903672963 1.751490856175 12.658258434659 1.007825032230 H -7.598392775074 -0.866573274431 5.257498929221 1.007825032230 H -10.317298977898 -0.665851321190 7.019519908505 1.007825032230 H -4.099255793255 -0.601532508175 4.848427819956 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00164 B = 0.00101 C = 0.00091 [cm^-1] Rotational constants: A = 49.21363 B = 30.30426 C = 27.41600 [MHz] Nuclear repulsion = 7729.797014141512591 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1467750 Total Blocks = 10015 Max Points = 256 Max Functions = 441 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 10.494 GiB; user supplied 10.494 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 10745 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 40.2022 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 5.316 [GiB]. Minimum eigenvalue in the overlap matrix is 8.1182514943E-04. Reciprocal condition number of the overlap matrix is 1.1425474730E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.77542923541205 -3.50178e+03 0.00000e+00 @DF-RKS iter 1: -3498.76848415887343 3.00695e+00 3.57801e-03 ADIIS/DIIS @DF-RKS iter 2: -3455.66395830066313 4.31045e+01 8.13028e-03 ADIIS/DIIS @DF-RKS iter 3: -3418.80126872001347 3.68627e+01 1.02772e-02 ADIIS/DIIS @DF-RKS iter 4: -3501.13856230089277 -8.23373e+01 1.70751e-03 ADIIS/DIIS @DF-RKS iter 5: -3501.72569125966947 -5.87129e-01 9.64893e-04 ADIIS/DIIS @DF-RKS iter 6: -3501.93249554219574 -2.06804e-01 4.71664e-04 ADIIS/DIIS @DF-RKS iter 7: -3501.47315515198170 4.59340e-01 9.85245e-04 ADIIS/DIIS @DF-RKS iter 8: -3501.95023631295680 -4.77081e-01 4.26397e-04 ADIIS/DIIS @DF-RKS iter 9: -3501.54869880718024 4.01538e-01 8.43890e-04 ADIIS/DIIS @DF-RKS iter 10: -3501.57203662958591 -2.33378e-02 8.05363e-04 ADIIS/DIIS @DF-RKS iter 11: -3501.97811437318569 -4.06078e-01 2.87898e-04 ADIIS/DIIS @DF-RKS iter 12: -3501.98823303052177 -1.01187e-02 2.72020e-04 ADIIS/DIIS @DF-RKS iter 13: -3501.99926732535914 -1.10343e-02 2.48942e-04 ADIIS/DIIS @DF-RKS iter 14: -3501.98920858237489 1.00587e-02 2.81397e-04 ADIIS/DIIS @DF-RKS iter 15: -3502.02620815438286 -3.69996e-02 1.62351e-04 ADIIS/DIIS @DF-RKS iter 16: -3501.70262808480766 3.23580e-01 7.68755e-04 ADIIS/DIIS @DF-RKS iter 17: -3501.81115949654850 -1.08531e-01 6.73964e-04 ADIIS/DIIS @DF-RKS iter 18: -3501.77452168015725 3.66378e-02 7.13570e-04 ADIIS/DIIS @DF-RKS iter 19: -3501.76186351250635 1.26582e-02 7.25643e-04 ADIIS/DIIS @DF-RKS iter 20: -3501.76655027625839 -4.68676e-03 7.21154e-04 ADIIS/DIIS @DF-RKS iter 21: -3501.78660818447133 -2.00579e-02 7.01618e-04 ADIIS/DIIS @DF-RKS iter 22: -3501.78528797754007 1.32021e-03 7.03053e-04 ADIIS/DIIS @DF-RKS iter 23: -3501.85712336480037 -7.18354e-02 6.16735e-04 ADIIS/DIIS @DF-RKS iter 24: -3502.03545810969854 -1.78335e-01 1.21524e-04 ADIIS/DIIS @DF-RKS iter 25: -3502.03052906181483 4.92905e-03 1.53731e-04 ADIIS/DIIS @DF-RKS iter 26: -3502.04022291425690 -9.69385e-03 4.42617e-05 DIIS @DF-RKS iter 27: -3502.04100126702315 -7.78353e-04 2.09294e-05 DIIS @DF-RKS iter 28: -3502.04050320293436 4.98064e-04 3.72191e-05 DIIS @DF-RKS iter 29: -3502.04111864090373 -6.15438e-04 1.13116e-05 DIIS @DF-RKS iter 30: -3502.04117246160104 -5.38207e-05 3.90293e-06 DIIS @DF-RKS iter 31: -3502.04117925213814 -6.79054e-06 1.39340e-06 DIIS @DF-RKS iter 32: -3502.04118027839513 -1.02626e-06 4.35638e-07 DIIS @DF-RKS iter 33: -3502.04118059505117 -3.16656e-07 1.22352e-07 DIIS @DF-RKS iter 34: -3502.04118084788024 -2.52829e-07 1.32104e-07 DIIS @DF-RKS iter 35: -3502.04118111496837 -2.67088e-07 1.62028e-07 DIIS @DF-RKS iter 36: -3502.04118117464259 -5.96742e-08 9.32876e-08 DIIS @DF-RKS iter 37: -3502.04118135474801 -1.80105e-07 9.68383e-08 DIIS @DF-RKS iter 38: -3502.04118138326430 -2.85163e-08 9.34975e-08 DIIS @DF-RKS iter 39: -3502.04118088681571 4.96449e-07 1.50968e-07 DIIS @DF-RKS iter 40: -3502.04118051540536 3.71410e-07 1.18995e-07 DIIS @DF-RKS iter 41: -3502.04118189308883 -1.37768e-06 1.57693e-07 DIIS @DF-RKS iter 42: -3502.04118016887060 1.72422e-06 1.79799e-07 DIIS @DF-RKS iter 43: -3502.04111556047519 6.46084e-05 1.14052e-05 DIIS @DF-RKS iter 44: -3502.04117351334162 -5.79529e-05 3.32940e-06 DIIS @DF-RKS iter 45: -3502.04118049622548 -6.98288e-06 1.95093e-07 DIIS @DF-RKS iter 46: -3502.04117915889856 1.33733e-06 4.75601e-07 DIIS @DF-RKS iter 47: -3502.04117807749299 1.08141e-06 1.04494e-06 DIIS @DF-RKS iter 48: -3502.04117866494926 -5.87456e-07 7.42927e-07 DIIS @DF-RKS iter 49: -3502.04117880095191 -1.36003e-07 7.04776e-07 DIIS @DF-RKS iter 50: -3502.04117896743264 -1.66481e-07 5.92286e-07 DIIS @DF-RKS iter 51: -3502.04117871853032 2.48902e-07 7.39129e-07 DIIS @DF-RKS iter 52: -3502.04117982275557 -1.10423e-06 2.07525e-07 DIIS @DF-RKS iter 53: -3502.04117970512334 1.17632e-07 1.47638e-07 DIIS @DF-RKS iter 54: -3502.04118018955751 -4.84434e-07 4.62117e-07 DIIS @DF-RKS iter 55: -3502.04117906837791 1.12118e-06 1.76445e-07 DIIS @DF-RKS iter 56: -3502.04117971073583 -6.42358e-07 8.17123e-08 DIIS @DF-RKS iter 57: -3502.04117887835582 8.32380e-07 2.96026e-07 DIIS @DF-RKS iter 58: -3502.04117790379405 9.74562e-07 6.27596e-07 DIIS @DF-RKS iter 59: -3502.04117756106916 3.42725e-07 8.05998e-07 DIIS @DF-RKS iter 60: -3502.04117779092667 -2.29858e-07 3.66425e-07 DIIS @DF-RKS iter 61: -3502.04117697635911 8.14568e-07 9.40449e-07 DIIS @DF-RKS iter 62: -3502.04117805106853 -1.07471e-06 3.65899e-07 DIIS @DF-RKS iter 63: -3502.04117899927587 -9.48207e-07 3.23575e-07 DIIS @DF-RKS iter 64: -3502.04117920262070 -2.03345e-07 5.55912e-07 DIIS @DF-RKS iter 65: -3502.04118026504966 -1.06243e-06 1.20006e-06 DIIS @DF-RKS iter 66: -3502.04118066438832 -3.99339e-07 1.51650e-06 DIIS @DF-RKS iter 67: -3502.04117994275020 7.21638e-07 8.67635e-07 DIIS @DF-RKS iter 68: -3502.04117984699405 9.57561e-08 8.30540e-07 DIIS @DF-RKS iter 69: -3502.04117938670242 4.60292e-07 6.04204e-07 DIIS @DF-RKS iter 70: -3502.04117875829797 6.28404e-07 3.92452e-07 DIIS @DF-RKS iter 71: -3502.04117820017655 5.58121e-07 4.02157e-07 DIIS @DF-RKS iter 72: -3502.04117753581204 6.64365e-07 7.01595e-07 DIIS @DF-RKS iter 73: -3502.04117726774030 2.68072e-07 8.92505e-07 DIIS @DF-RKS iter 74: -3502.04117697340007 2.94340e-07 1.09043e-06 DIIS @DF-RKS iter 75: -3502.04117560326358 1.37014e-06 1.70843e-06 DIIS @DF-RKS iter 76: -3502.04117670559799 -1.10233e-06 1.21721e-06 DIIS @DF-RKS iter 77: -3502.04117735281125 -6.47213e-07 8.21788e-07 DIIS @DF-RKS iter 78: -3502.04117841112748 -1.05832e-06 3.41268e-07 DIIS @DF-RKS iter 79: -3502.04117911863204 -7.07505e-07 4.63071e-07 DIIS @DF-RKS iter 80: -3502.04117923100466 -1.12373e-07 4.90145e-07 DIIS @DF-RKS iter 81: -3502.04117934309443 -1.12090e-07 5.06917e-07 DIIS @DF-RKS iter 82: -3502.04117886127688 4.81818e-07 3.62884e-07 DIIS @DF-RKS iter 83: -3502.04117826977335 5.91504e-07 2.97745e-07 DIIS @DF-RKS iter 84: -3502.04117792675561 3.43018e-07 3.86134e-07 DIIS @DF-RKS iter 85: -3502.04117780132310 1.25433e-07 4.46675e-07 DIIS @DF-RKS iter 86: -3502.04117721701004 5.84313e-07 8.49172e-07 DIIS @DF-RKS iter 87: -3502.04117744873156 -2.31722e-07 7.00821e-07 DIIS @DF-RKS iter 88: -3502.04117766030095 -2.11569e-07 5.43268e-07 DIIS @DF-RKS iter 89: -3502.04117811878268 -4.58482e-07 3.23625e-07 DIIS @DF-RKS iter 90: -3502.04117811750530 1.27739e-09 3.21966e-07 DIIS @DF-RKS iter 91: -3502.04117809999161 1.75137e-08 3.29952e-07 DIIS @DF-RKS iter 92: -3502.04117839962919 -2.99638e-07 3.00849e-07 DIIS @DF-RKS iter 93: -3502.04117841952802 -1.98988e-08 3.00983e-07 DIIS @DF-RKS iter 94: -3502.04117837205831 4.74697e-08 3.00533e-07 DIIS @DF-RKS iter 95: -3502.04117802476640 3.47292e-07 3.62774e-07 DIIS @DF-RKS iter 96: -3502.04117808711817 -6.23518e-08 3.43262e-07 DIIS @DF-RKS iter 97: -3502.04117804155203 4.55661e-08 3.68138e-07 DIIS @DF-RKS iter 98: -3502.04117762983878 4.11713e-07 4.97532e-07 DIIS @DF-RKS iter 99: -3502.04117713438927 4.95450e-07 7.20000e-07 DIIS @DF-RKS iter 100: -3502.04117958740972 -2.45302e-06 1.01973e-06 DIIS @DF-RKS iter 101: -3502.04117997730009 -3.89890e-07 1.25730e-06 DIIS @DF-RKS iter 102: -3502.04117799643973 1.98086e-06 5.14046e-07 DIIS @DF-RKS iter 103: -3502.04117808935325 -9.29135e-08 5.78221e-07 DIIS @DF-RKS iter 104: -3502.04117827200662 -1.82653e-07 6.37810e-07 DIIS @DF-RKS iter 105: -3502.04117849359363 -2.21587e-07 8.75472e-07 DIIS @DF-RKS iter 106: -3502.04117849591967 -2.32603e-09 9.25913e-07 DIIS @DF-RKS iter 107: -3502.04117831109215 1.84828e-07 8.73997e-07 DIIS @DF-RKS iter 108: -3502.04117829728648 1.38057e-08 9.10085e-07 DIIS @DF-RKS iter 109: -3502.04117837823105 -8.09446e-08 6.91804e-07 DIIS @DF-RKS iter 110: -3502.04117778000727 5.98224e-07 3.25373e-08 DIIS @DF-RKS iter 111: -3502.04117657403276 1.20597e-06 8.90483e-07 DIIS @DF-RKS iter 112: -3502.04117809827085 -1.52424e-06 4.10780e-07 DIIS @DF-RKS iter 113: -3502.04117894830733 -8.50036e-07 9.15354e-07 DIIS @DF-RKS iter 114: -3502.04117768123751 1.26707e-06 3.72545e-07 DIIS @DF-RKS iter 115: -3502.04117769277855 -1.15410e-08 4.04168e-07 DIIS @DF-RKS iter 116: -3502.04117792564421 -2.32866e-07 3.18396e-07 DIIS @DF-RKS iter 117: -3502.04117787518999 5.04542e-08 3.42605e-07 DIIS @DF-RKS iter 118: -3502.04117792541410 -5.02241e-08 3.20371e-07 DIIS @DF-RKS iter 119: -3502.04117797153640 -4.61223e-08 3.20971e-07 DIIS @DF-RKS iter 120: -3502.04117798666357 -1.51272e-08 2.94762e-07 DIIS @DF-RKS iter 121: -3502.04117802898008 -4.23165e-08 2.97187e-07 DIIS @DF-RKS iter 122: -3502.04117650589569 1.52308e-06 9.48264e-07 DIIS @DF-RKS iter 123: -3502.04117785834478 -1.35245e-06 2.84412e-07 DIIS @DF-RKS iter 124: -3502.04117852258014 -6.64235e-07 3.51926e-07 DIIS @DF-RKS iter 125: -3502.04117810097114 4.21609e-07 2.88714e-07 DIIS @DF-RKS iter 126: -3502.04117822597527 -1.25004e-07 3.01123e-07 DIIS @DF-RKS iter 127: -3502.04117789419479 3.31780e-07 3.32224e-07 DIIS @DF-RKS iter 128: -3502.04117790500322 -1.08084e-08 3.29648e-07 DIIS @DF-RKS iter 129: -3502.04117796658556 -6.15823e-08 3.13982e-07 DIIS @DF-RKS iter 130: -3502.04117793645491 3.01306e-08 3.20894e-07 DIIS @DF-RKS iter 131: -3502.04117798840616 -5.19512e-08 3.04985e-07 DIIS @DF-RKS iter 132: -3502.04117841718380 -4.28778e-07 3.56271e-07 DIIS @DF-RKS iter 133: -3502.04117745906979 9.58114e-07 5.92879e-07 DIIS @DF-RKS iter 134: -3502.04117750603382 -4.69640e-08 6.12585e-07 DIIS @DF-RKS iter 135: -3502.04117788141639 -3.75383e-07 2.24368e-07 DIIS @DF-RKS iter 136: -3502.04117762918349 2.52233e-07 3.25422e-07 DIIS @DF-RKS iter 137: -3502.04117767805428 -4.88708e-08 3.00947e-07 DIIS @DF-RKS iter 138: -3502.04117744508903 2.32965e-07 4.01558e-07 DIIS @DF-RKS iter 139: -3502.04117747978034 -3.46913e-08 3.75647e-07 DIIS @DF-RKS iter 140: -3502.04117751570448 -3.59241e-08 3.61067e-07 DIIS @DF-RKS iter 141: -3502.04117765887622 -1.43172e-07 2.85911e-07 DIIS @DF-RKS iter 142: -3502.04117754681374 1.12062e-07 2.80518e-07 DIIS @DF-RKS iter 143: -3502.04117809809668 -5.51283e-07 1.70164e-07 DIIS @DF-RKS iter 144: -3502.04117810550952 -7.41284e-09 1.75607e-07 DIIS @DF-RKS iter 145: -3502.04117818469240 -7.91829e-08 2.05614e-07 DIIS @DF-RKS iter 146: -3502.04117826734364 -8.26512e-08 2.32443e-07 DIIS @DF-RKS iter 147: -3502.04117696561480 1.30173e-06 5.08306e-07 DIIS @DF-RKS iter 148: -3502.04117721897637 -2.53362e-07 4.25767e-07 DIIS @DF-RKS iter 149: -3502.04117792140869 -7.02432e-07 1.84388e-07 DIIS @DF-RKS iter 150: -3502.04117824164769 -3.20239e-07 2.48895e-07 DIIS @DF-RKS iter 151: -3502.04117884208472 -6.00437e-07 5.37576e-07 DIIS @DF-RKS iter 152: -3502.04117893822649 -9.61418e-08 5.79726e-07 DIIS @DF-RKS iter 153: -3502.04117898498998 -4.67635e-08 6.09920e-07 DIIS @DF-RKS iter 154: -3502.04117921325815 -2.28268e-07 7.93293e-07 DIIS @DF-RKS iter 155: -3502.04117891206533 3.01193e-07 6.10240e-07 DIIS @DF-RKS iter 156: -3502.04117811373271 7.98333e-07 3.04793e-07 DIIS @DF-RKS iter 157: -3502.04117818240866 -6.86759e-08 3.85175e-07 DIIS @DF-RKS iter 158: -3502.04117722198953 9.60419e-07 6.99465e-07 DIIS @DF-RKS iter 159: -3502.04117764803914 -4.26050e-07 4.52956e-07 DIIS @DF-RKS iter 160: -3502.04117783653237 -1.88493e-07 3.66722e-07 DIIS @DF-RKS iter 161: -3502.04117790680903 -7.02767e-08 3.49668e-07 DIIS @DF-RKS iter 162: -3502.04117786657935 4.02297e-08 3.62474e-07 DIIS @DF-RKS iter 163: -3502.04117785963217 6.94718e-09 3.62250e-07 DIIS @DF-RKS iter 164: -3502.04117787605082 -1.64187e-08 3.50415e-07 DIIS @DF-RKS iter 165: -3502.04117796773107 -9.16802e-08 3.19604e-07 DIIS @DF-RKS iter 166: -3502.04117847945736 -5.11726e-07 3.76983e-07 DIIS @DF-RKS iter 167: -3502.04117837481772 1.04640e-07 3.54645e-07 DIIS @DF-RKS iter 168: -3502.04117801327811 3.61540e-07 3.30783e-07 DIIS @DF-RKS iter 169: -3502.04117762153192 3.91746e-07 4.82882e-07 DIIS @DF-RKS iter 170: -3502.04117778915543 -1.67624e-07 3.86439e-07 DIIS @DF-RKS iter 171: -3502.04117776284329 2.63121e-08 3.96163e-07 DIIS @DF-RKS iter 172: -3502.04117776877183 -5.92854e-09 3.90155e-07 DIIS @DF-RKS iter 173: -3502.04117773446615 3.43057e-08 3.93975e-07 DIIS @DF-RKS iter 174: -3502.04117770875291 2.57132e-08 4.01842e-07 DIIS @DF-RKS iter 175: -3502.04117769608820 1.26647e-08 4.13697e-07 DIIS @DF-RKS iter 176: -3502.04117775407894 -5.79907e-08 3.45833e-07 DIIS @DF-RKS iter 177: -3502.04117796062656 -2.06548e-07 2.28031e-07 DIIS @DF-RKS iter 178: -3502.04117829720781 -3.36581e-07 2.05316e-07 DIIS @DF-RKS iter 179: -3502.04117819115345 1.06054e-07 1.98138e-07 DIIS @DF-RKS iter 180: -3502.04117934701344 -1.15586e-06 7.28347e-07 DIIS @DF-RKS iter 181: -3502.04118024439958 -8.97386e-07 1.36243e-06 DIIS @DF-RKS iter 182: -3502.04117784075243 2.40365e-06 3.56376e-07 DIIS @DF-RKS iter 183: -3502.04117738536979 4.55383e-07 5.97961e-07 DIIS @DF-RKS iter 184: -3502.04117662870203 7.56668e-07 9.93978e-07 DIIS @DF-RKS iter 185: -3502.04117746847714 -8.39775e-07 5.51097e-07 DIIS @DF-RKS iter 186: -3502.04117755592051 -8.74434e-08 4.83840e-07 DIIS @DF-RKS iter 187: -3502.04117789737074 -3.41450e-07 2.92979e-07 DIIS @DF-RKS iter 188: -3502.04117789118163 6.18911e-09 3.00188e-07 DIIS @DF-RKS iter 189: -3502.04117790704549 -1.58639e-08 2.96888e-07 DIIS @DF-RKS iter 190: -3502.04117790377950 3.26600e-09 2.99672e-07 DIIS @DF-RKS iter 191: -3502.04117784922164 5.45579e-08 3.18565e-07 DIIS @DF-RKS iter 192: -3502.04117828494918 -4.35728e-07 2.72264e-07 DIIS @DF-RKS iter 193: -3502.04117836910973 -8.41605e-08 2.80089e-07 DIIS @DF-RKS iter 194: -3502.04117843061567 -6.15059e-08 2.90714e-07 DIIS @DF-RKS iter 195: -3502.04117815007567 2.80540e-07 2.95412e-07 DIIS @DF-RKS iter 196: -3502.04117787654195 2.73534e-07 3.65494e-07 DIIS @DF-RKS iter 197: -3502.04117783736638 3.91756e-08 3.53625e-07 DIIS @DF-RKS iter 198: -3502.04117766049467 1.76872e-07 4.91119e-07 DIIS @DF-RKS iter 199: -3502.04117770140510 -4.09104e-08 4.96361e-07 DIIS @DF-RKS iter 200: -3502.04117748132330 2.20082e-07 5.05881e-07 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176050} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 15 September 2024 04:45PM Process ID: 282 Host: openff-qca-qm-jw-phos-659c487567-2qtrm PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.7177690828713406, 3.798958973494698, -9.302319406297052, 0.4957478807995852, 5.04167944124923, -8.757801589843186, 0.33314296908554974, 7.5186502512955435, -9.272992003622042, -1.8998430925220695, 8.668118342760055, -8.75358911651989, -3.998420261705856, 7.682064773019162, -7.776972528709501, -3.75635952173637, 5.209260986723967, -7.245651523176233, -1.5704516289136838, 3.7627840197886626, -7.705117683655521, -1.9243156981468474, 1.2630127229034875, -7.017808520395043, -4.275214552326344, 1.2105139595299041, -6.149811272333814, -5.464418440286579, 3.524638730674794, -6.23209403756815, -8.091055275550369, 3.947301352682276, -5.4102129034768485, -8.878316383341192, 5.449700907137869, -6.5927284368690655, -8.44595980392384, 4.668279324036211, -2.616554776720134, -8.31204451663685, 7.289825815551237, -2.372078774864894, -8.160447365401877, 8.536535413528238, 0.6528851399368403, -7.917678343799296, 11.365318252824816, 0.13839896656376072, -5.8723072902146445, 7.2613544148264095, 1.8788165430500299, -10.726894010896924, 7.732066008578779, 1.7734804338995867, -7.066596237323759, 3.681472476384276, -1.4156414166681337, -11.095964099846233, 3.524123770114433, -2.1238222747092705, -12.982943010442074, 5.194201293652831, -3.110395285730432, -11.433636402185632, 3.232225903410099, -0.10663495660917933, -11.04986931219328, 1.101360223066659, -3.6884033672676284, -10.206327002365823, -1.2589023133694883, -2.251805146958123, -10.19309696339942, -3.304539529479882, -3.9866453946511338, -9.771951096073712, -6.285489437345222, -3.0297300359823027, -6.868547268705464, -5.8038900245476395, -1.7319237641013971, -4.690800558706514, -7.585674232693087, -0.5513299246408963, -2.7743868752467287, -5.27587380304738, 0.4809308220411158, -1.8109082691992593, -3.6736271316809206, -1.4033719776055615, 0.48327272053554526, -2.337842972606445, -0.32395356834396233, 0.05335233262626785, -1.2937194899552544, 1.398785661955191, 1.8270466488725585, -0.6661531037035344, -2.2380642988667057, 3.3133184994647737, 1.1487392880942857, -0.8827592908007551, 0.47991293319245565, 0.26129456880839375, -3.508629872273609, 3.513195431815217, -2.5922056661407598, -3.5871780216730986, 5.686991395726141, -1.5998127826930624, -4.852346341553228, 2.3603814070036315, -3.6948753222090063, -4.909365088867543, 4.314125417298281, -4.321074095610109, -1.3936703256570655, 6.068903715399348, -3.634511078404573, -0.5292669098412616, 4.831470924695416, -6.9474161329323065, -2.2604804628850195, 7.308695177590049, -7.453835250938236, -2.90404462338946, 8.00148623082724, -9.822149197327944, -3.7333095219726684, 6.169969356022537, -11.711547403902793, -3.9674053708203476, 3.611343069202073, -11.14275146616565, -3.376516121948698, 1.7818650439569956, -13.313811068897868, -3.8095264900179306, -0.7052230643782079, -12.9418145757941, -3.6233275337967537, 2.7392009405441295, -15.39390031486663, -4.393881397148935, 2.976713453972862, -8.75992407980061, -2.491373241870031, 2.344413682839825, -4.308735105400875, 0.3402414374150683, -3.182928857357361, -8.798796758178307, -2.7200959602117245, -5.375387088604568, -9.130954158870825, 1.6995259080186724, -9.507152897141749, -7.789253340653083, -5.40917009143094, -11.586349275984432, -6.894205367403332, -0.9404300205793854, -12.897942114778958, 0.7115369561685005, -4.525955073451333, -9.342197229459364, 1.627159142164597, -5.798378284048163, 4.129569831889568, 4.735516938362491, -10.173498366763223, 2.7625058383474546, 1.9047993993713603, -9.106513399865731, -1.969810874825655, 10.676338170023916, -9.20055455221152, -5.272685298505242, -0.4415032457828085, -5.474482273783289, -12.61736595785065, 6.775904266858447, -2.2219649238464845, -11.549776742381928, -1.590293560368431, -0.7032557112538905, -8.315807509472831, -1.0273791146299707, -1.42493539160058, -1.2145174742418288, -4.770626571604519, -3.061180156941286, -3.2598606208974545, -2.337260232021404, -2.04066689979885, 4.131910729150437, 2.2305761618462063, -2.1144280855272557, 5.078260901263465, -0.4921668152672396, -6.1797915289691545, 8.617167566758495, -5.895676017918855, -2.6917404355249235, 9.970798190689512, -10.172906465367666, -4.199194891839386, 6.600298856745794, -13.60277363052355, -4.6230010038637674, -1.783089715581085, -11.25060478542897, -3.2940366879209213, -1.7716534383036273, --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-23 12:06 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	216	73	0	29	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18928	122	32	122	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 69 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175797, 137175800, 137175802, 137175805, 137175807, 137175814, 137175821, 137175826, 137175829, 137175830, 137175835, 137175836, 137175839, 137175840, 137175959, 137176016, 137176020, 137176023, 137176026, 137176028, 137176031, 137176032, 137176033, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176068, 137176070, 137176071, 137176072, 137176073, 137176075, 137176076, 137176077, 137176079, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176098, 137176100, 137176101, 137176106, 137176107, 137176110, 137176125, 137176127, 137176128, 137176130, 137176131, 137176132, 137176135, 137176137, 137176140, 137176143, 137176144, 137176145, 137176147, 137176150, 137176152, 137176153, 137176154, 137176155} ------------------------------------- ------------------------------------- count : 14 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175510, 137175673, 137175764, 137190303, 137230744, 137706489, 137868191, 137937470, 138136308, 138252264, 138332179, 138334340, 138411498} ------------------------------------- ------------------------------------- count : 4 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176091, 137176044, 137176102, 137175791} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 12 September 2024 06:30PM Process ID: 62 Host: openff-qca-qm-jw-phos-659c487567-xrq9n PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.2275248857060275, 6.303001243871539, -3.4290986676748356, -0.26526248710249817, 7.2022221098486385, -3.410990818549023, -0.7170220009774907, 9.719052447988648, -3.3471777609309914, -3.1614195727495242, 10.479092632194066, -3.333327136775035, -5.280363094163418, 9.06045222854682, -3.374067516190308, -4.699613596205645, 6.592773248313813, -3.436441951863538, -2.299432734487366, 5.534321492846198, -3.4588973912646646, -2.4374247283070067, 2.9436956361666473, -3.5276398075490296, -4.875438372227543, 2.439402311338018, -3.5459823468342577, -6.325299296959671, 4.585625548570915, -3.492776758119292, -9.085019243937657, 4.681235950851805, -3.5024241601323896, -9.593860967339877, 6.427535491609368, -4.55949740244139, -10.271105539414826, 4.606299025639352, -0.883975930197281, -10.362725024725194, 7.026362584957228, 0.2369365147524986, -10.680423504019084, 7.236193229740596, 3.3468730417207198, -10.702764414770412, 10.077684874200289, 3.8413672172764723, -8.367130679611945, 5.876207618195295, 4.410185638050971, -13.19032591219842, 5.927373986293814, 3.909602414035836, -9.226925478643535, 3.3291229837907794, 0.3707665852370336, -12.866420691820643, 3.5354793729283025, -1.4648949992601101, -14.430979280429634, 5.476146849991827, -2.49901653352265, -13.826526154731818, 2.7629993062693377, 0.19510925450468847, -12.285067073356789, 1.6095055183743618, -3.5295421684880157, -11.70508180292896, -1.00728786994462, -2.4848615141756643, -11.188003282846962, -2.65883573664758, -4.528158699535196, -10.49335411521174, -5.612182785024552, -3.9187891205494214, -7.5226295763185895, -5.237138280646338, -3.146109001450362, -5.399689448730368, -7.3027155709785045, -2.2649861788622285, -3.008079588682923, -5.377336175847948, -1.8700483320660277, -3.2225074931441435, -3.3893725923672062, -0.087186452445171, -0.7728839358002936, -1.8805203337943412, -0.06942541884873861, -0.47025684738010753, -1.0082505737153526, -1.9267285141911172, 1.4992959821207592, -3.4405735931675916, 0.7575037461003259, 3.7369896848199082, -2.3350919552965226, -0.2717777861935814, 1.4361979124242306, -5.419976512490863, 0.16389021666154804, 1.4724025009378432, -3.081371809275347, 3.6010565465247932, 3.8539725723785097, -3.529310299671536, 4.732546845157335, 0.0758457484062387, -4.344068469681252, 4.470353898253283, 0.6659253444050093, -0.3264713876079624, 3.8420273135703664, 2.285110561588507, 1.0353766656700356, 3.731160603077053, -0.5888702955900197, 0.2582082305897525, 6.334764682249709, 0.8577716397506896, 1.0099107522108364, 8.28219419243635, -0.24577266844116183, 1.5618851716781426, 10.595565874864397, -2.8535982465649963, 1.3234817511147792, 10.854674503061078, -4.306937763571577, 0.5400824033242533, 8.800758887475789, -7.035908829728528, 0.290977250967746, 9.049442994330256, -8.409097617397805, -0.49382865351749483, 6.952398377098745, -8.123826391175978, 0.7948101861193729, 11.070697503613145, -3.106051172223169, 0.012230246849149414, 6.529918259685361, -1.017422680612044, 0.13892715097269184, 1.7562352108342745, -4.80749657898814, -9.009671112753809, -4.477740939911643, -6.162331073646417, -8.394216206953224, 0.264651715285643, -10.619760354445857, -7.081805442563547, -6.365511198574747, -11.948414224184484, -6.4749503712410625, -1.6143885986931872, -13.820601242797158, 1.4795783973036636, -4.91987861785156, -10.066839218372706, 2.5272120523507327, -4.84034320304287, 3.6935784963422025, 7.52715582513972, -3.4842008918247642, 2.5756403850193723, 4.429005582014957, -3.5672799857679456, -3.4538036017229663, 12.508174631214642, -3.281128206571606, -5.700653094923477, 0.5702689012361193, -3.59811167720262, -14.5310887385627, 6.788707191670841, -1.2244744824081906, -13.324321582917193, -1.7248862393747066, -1.427764543680746, -10.055471190223667, -0.9236980403723728, -1.2490778467252008, -4.813547092665353, -2.179355921049046, -0.6195493675166772, -3.5874152605616767, -4.199978784072669, 1.7816468122642166, 5.135869819492701, -3.3732689482121403, 0.2927367917442525, 4.317141784947137, -5.268923321710861, 4.357607249344738, 2.872025840846263, 1.1555487968259308, 7.947488692956564, 0.9075006763036693, 2.1683756958344693, 12.178172368404963, -3.7369036729631504, 1.7514908561750668, 12.658258434659421, -7.5983927750737505, -0.8665732744307648, 5.257498929220719, -10.317298977897725, -0.6658513211901392, 7.019519908504977, -4.099255793255265, -0.60153250817514, 4.84842781995643], 'id': 122268016, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b3b0ef9e49d607009646518eaa33ee14ed34f0fc'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpo0iro_ak_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-659c487567-xrq9n *** at Thu Sep 12 18:30:55 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 8 Threads, 24576 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.227524885706 6.303001243872 -3.429098667675 14.003074004430 C -0.265262487102 7.202222109849 -3.410990818549 12.000000000000 N -0.717022000977 9.719052447989 -3.347177760931 14.003074004430 C -3.161419572750 10.479092632194 -3.333327136775 12.000000000000 N -5.280363094163 9.060452228547 -3.374067516190 14.003074004430 C -4.699613596206 6.592773248314 -3.436441951864 12.000000000000 C -2.299432734487 5.534321492846 -3.458897391265 12.000000000000 N -2.437424728307 2.943695636167 -3.527639807549 14.003074004430 C -4.875438372228 2.439402311338 -3.545982346834 12.000000000000 N -6.325299296960 4.585625548571 -3.492776758119 14.003074004430 C -9.085019243938 4.681235950852 -3.502424160132 12.000000000000 H -9.593860967340 6.427535491609 -4.559497402441 1.007825032230 C -10.271105539415 4.606299025639 -0.883975930197 12.000000000000 O -10.362725024725 7.026362584957 0.236936514752 15.994914619570 P -10.680423504019 7.236193229741 3.346873041721 30.973761998420 O -10.702764414770 10.077684874200 3.841367217276 15.994914619570 O -8.367130679612 5.876207618195 4.410185638051 15.994914619570 O -13.190325912198 5.927373986294 3.909602414036 15.994914619570 H -9.226925478644 3.329122983791 0.370766585237 1.007825032230 C -12.866420691821 3.535479372928 -1.464894999260 12.000000000000 O -14.430979280430 5.476146849992 -2.499016533523 15.994914619570 H -13.826526154732 2.762999306269 0.195109254505 1.007825032230 C -12.285067073357 1.609505518374 -3.529542168488 12.000000000000 C -11.705081802929 -1.007287869945 -2.484861514176 12.000000000000 O -11.188003282847 -2.658835736648 -4.528158699535 15.994914619570 P -10.493354115212 -5.612182785025 -3.918789120549 30.973761998420 O -7.522629576319 -5.237138280646 -3.146109001450 15.994914619570 P -5.399689448730 -7.302715570979 -2.264986178862 30.973761998420 O -3.008079588683 -5.377336175848 -1.870048332066 15.994914619570 C -3.222507493144 -3.389372592367 -0.087186452445 12.000000000000 C -0.772883935800 -1.880520333794 -0.069425418849 12.000000000000 H -0.470256847380 -1.008250573715 -1.926728514191 1.007825032230 C 1.499295982121 -3.440573593168 0.757503746100 12.000000000000 O 3.736989684820 -2.335091955297 -0.271777786194 15.994914619570 H 1.436197912424 -5.419976512491 0.163890216662 1.007825032230 C 1.472402500938 -3.081371809275 3.601056546525 12.000000000000 O 3.853972572379 -3.529310299672 4.732546845157 15.994914619570 H 0.075845748406 -4.344068469681 4.470353898253 1.007825032230 C 0.665925344405 -0.326471387608 3.842027313570 12.000000000000 H 2.285110561589 1.035376665670 3.731160603077 1.007825032230 N -0.588870295590 0.258208230590 6.334764682250 14.003074004430 C 0.857771639751 1.009910752211 8.282194192436 12.000000000000 C -0.245772668441 1.561885171678 10.595565874864 12.000000000000 C -2.853598246565 1.323481751115 10.854674503061 12.000000000000 C -4.306937763572 0.540082403324 8.800758887476 12.000000000000 C -7.035908829729 0.290977250968 9.049442994330 12.000000000000 N -8.409097617398 -0.493828653517 6.952398377099 14.003074004430 O -8.123826391176 0.794810186119 11.070697503613 15.994914619570 C -3.106051172223 0.012230246849 6.529918259685 12.000000000000 O -1.017422680612 0.138927150973 1.756235210834 15.994914619570 O -4.807496578988 -9.009671112754 -4.477740939912 15.994914619570 O -6.162331073646 -8.394216206953 0.264651715286 15.994914619570 O -10.619760354446 -7.081805442564 -6.365511198575 15.994914619570 O -11.948414224184 -6.474950371241 -1.614388598693 15.994914619570 H -13.820601242797 1.479578397304 -4.919878617852 1.007825032230 O -10.066839218373 2.527212052351 -4.840343203043 15.994914619570 H 3.693578496342 7.527155825140 -3.484200891825 1.007825032230 H 2.575640385019 4.429005582015 -3.567279985768 1.007825032230 H -3.453803601723 12.508174631215 -3.281128206572 1.007825032230 H -5.700653094923 0.570268901236 -3.598111677203 1.007825032230 H -14.531088738563 6.788707191671 -1.224474482408 1.007825032230 H -13.324321582917 -1.724886239375 -1.427764543681 1.007825032230 H -10.055471190224 -0.923698040372 -1.249077846725 1.007825032230 H -4.813547092665 -2.179355921049 -0.619549367517 1.007825032230 H -3.587415260562 -4.199978784073 1.781646812264 1.007825032230 H 5.135869819493 -3.373268948212 0.292736791744 1.007825032230 H 4.317141784947 -5.268923321711 4.357607249345 1.007825032230 H 2.872025840846 1.155548796826 7.947488692957 1.007825032230 H 0.907500676304 2.168375695834 12.178172368405 1.007825032230 H -3.736903672963 1.751490856175 12.658258434659 1.007825032230 H -7.598392775074 -0.866573274431 5.257498929221 1.007825032230 H -10.317298977898 -0.665851321190 7.019519908505 1.007825032230 H -4.099255793255 -0.601532508175 4.848427819956 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00164 B = 0.00101 C = 0.00091 [cm^-1] Rotational constants: A = 49.21363 B = 30.30426 C = 27.41600 [MHz] Nuclear repulsion = 7729.797014141512591 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1467750 Total Blocks = 10015 Max Points = 256 Max Functions = 441 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 10.494 GiB; user supplied 10.494 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 10745 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 40.2022 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 5.316 [GiB]. Minimum eigenvalue in the overlap matrix is 8.1182514943E-04. Reciprocal condition number of the overlap matrix is 1.1425474730E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.77542923541205 -3.50178e+03 0.00000e+00 @DF-RKS iter 1: -3498.76848415887343 3.00695e+00 3.57801e-03 ADIIS/DIIS @DF-RKS iter 2: -3455.66395830066313 4.31045e+01 8.13028e-03 ADIIS/DIIS @DF-RKS iter 3: -3418.80126872001347 3.68627e+01 1.02772e-02 ADIIS/DIIS @DF-RKS iter 4: -3501.13856230089277 -8.23373e+01 1.70751e-03 ADIIS/DIIS @DF-RKS iter 5: -3501.72569125966947 -5.87129e-01 9.64893e-04 ADIIS/DIIS @DF-RKS iter 6: -3501.93249554219574 -2.06804e-01 4.71664e-04 ADIIS/DIIS @DF-RKS iter 7: -3501.47315515198170 4.59340e-01 9.85245e-04 ADIIS/DIIS @DF-RKS iter 8: -3501.95023631295680 -4.77081e-01 4.26397e-04 ADIIS/DIIS @DF-RKS iter 9: -3501.54869880718024 4.01538e-01 8.43890e-04 ADIIS/DIIS @DF-RKS iter 10: -3501.57203662958591 -2.33378e-02 8.05363e-04 ADIIS/DIIS @DF-RKS iter 11: -3501.97811437318569 -4.06078e-01 2.87898e-04 ADIIS/DIIS @DF-RKS iter 12: -3501.98823303052177 -1.01187e-02 2.72020e-04 ADIIS/DIIS @DF-RKS iter 13: -3501.99926732535914 -1.10343e-02 2.48942e-04 ADIIS/DIIS @DF-RKS iter 14: -3501.98920858237489 1.00587e-02 2.81397e-04 ADIIS/DIIS @DF-RKS iter 15: -3502.02620815438286 -3.69996e-02 1.62351e-04 ADIIS/DIIS @DF-RKS iter 16: -3501.70262808480766 3.23580e-01 7.68755e-04 ADIIS/DIIS @DF-RKS iter 17: -3501.81115949654850 -1.08531e-01 6.73964e-04 ADIIS/DIIS @DF-RKS iter 18: -3501.77452168015725 3.66378e-02 7.13570e-04 ADIIS/DIIS @DF-RKS iter 19: -3501.76186351250635 1.26582e-02 7.25643e-04 ADIIS/DIIS @DF-RKS iter 20: -3501.76655027625839 -4.68676e-03 7.21154e-04 ADIIS/DIIS @DF-RKS iter 21: -3501.78660818447133 -2.00579e-02 7.01618e-04 ADIIS/DIIS @DF-RKS iter 22: -3501.78528797754007 1.32021e-03 7.03053e-04 ADIIS/DIIS @DF-RKS iter 23: -3501.85712336480037 -7.18354e-02 6.16735e-04 ADIIS/DIIS @DF-RKS iter 24: -3502.03545810969854 -1.78335e-01 1.21524e-04 ADIIS/DIIS @DF-RKS iter 25: -3502.03052906181483 4.92905e-03 1.53731e-04 ADIIS/DIIS @DF-RKS iter 26: -3502.04022291425690 -9.69385e-03 4.42617e-05 DIIS @DF-RKS iter 27: -3502.04100126702315 -7.78353e-04 2.09294e-05 DIIS @DF-RKS iter 28: -3502.04050320293436 4.98064e-04 3.72191e-05 DIIS @DF-RKS iter 29: -3502.04111864090373 -6.15438e-04 1.13116e-05 DIIS @DF-RKS iter 30: -3502.04117246160104 -5.38207e-05 3.90293e-06 DIIS @DF-RKS iter 31: -3502.04117925213814 -6.79054e-06 1.39340e-06 DIIS @DF-RKS iter 32: -3502.04118027839513 -1.02626e-06 4.35638e-07 DIIS @DF-RKS iter 33: -3502.04118059505117 -3.16656e-07 1.22352e-07 DIIS @DF-RKS iter 34: -3502.04118084788024 -2.52829e-07 1.32104e-07 DIIS @DF-RKS iter 35: -3502.04118111496837 -2.67088e-07 1.62028e-07 DIIS @DF-RKS iter 36: -3502.04118117464259 -5.96742e-08 9.32876e-08 DIIS @DF-RKS iter 37: -3502.04118135474801 -1.80105e-07 9.68383e-08 DIIS @DF-RKS iter 38: -3502.04118138326430 -2.85163e-08 9.34975e-08 DIIS @DF-RKS iter 39: -3502.04118088681571 4.96449e-07 1.50968e-07 DIIS @DF-RKS iter 40: -3502.04118051540536 3.71410e-07 1.18995e-07 DIIS @DF-RKS iter 41: -3502.04118189308883 -1.37768e-06 1.57693e-07 DIIS @DF-RKS iter 42: -3502.04118016887060 1.72422e-06 1.79799e-07 DIIS @DF-RKS iter 43: -3502.04111556047519 6.46084e-05 1.14052e-05 DIIS @DF-RKS iter 44: -3502.04117351334162 -5.79529e-05 3.32940e-06 DIIS @DF-RKS iter 45: -3502.04118049622548 -6.98288e-06 1.95093e-07 DIIS @DF-RKS iter 46: -3502.04117915889856 1.33733e-06 4.75601e-07 DIIS @DF-RKS iter 47: -3502.04117807749299 1.08141e-06 1.04494e-06 DIIS @DF-RKS iter 48: -3502.04117866494926 -5.87456e-07 7.42927e-07 DIIS @DF-RKS iter 49: -3502.04117880095191 -1.36003e-07 7.04776e-07 DIIS @DF-RKS iter 50: -3502.04117896743264 -1.66481e-07 5.92286e-07 DIIS @DF-RKS iter 51: -3502.04117871853032 2.48902e-07 7.39129e-07 DIIS @DF-RKS iter 52: -3502.04117982275557 -1.10423e-06 2.07525e-07 DIIS @DF-RKS iter 53: -3502.04117970512334 1.17632e-07 1.47638e-07 DIIS @DF-RKS iter 54: -3502.04118018955751 -4.84434e-07 4.62117e-07 DIIS @DF-RKS iter 55: -3502.04117906837791 1.12118e-06 1.76445e-07 DIIS @DF-RKS iter 56: -3502.04117971073583 -6.42358e-07 8.17123e-08 DIIS @DF-RKS iter 57: -3502.04117887835582 8.32380e-07 2.96026e-07 DIIS @DF-RKS iter 58: -3502.04117790379405 9.74562e-07 6.27596e-07 DIIS @DF-RKS iter 59: -3502.04117756106916 3.42725e-07 8.05998e-07 DIIS @DF-RKS iter 60: -3502.04117779092667 -2.29858e-07 3.66425e-07 DIIS @DF-RKS iter 61: -3502.04117697635911 8.14568e-07 9.40449e-07 DIIS @DF-RKS iter 62: -3502.04117805106853 -1.07471e-06 3.65899e-07 DIIS @DF-RKS iter 63: -3502.04117899927587 -9.48207e-07 3.23575e-07 DIIS @DF-RKS iter 64: -3502.04117920262070 -2.03345e-07 5.55912e-07 DIIS @DF-RKS iter 65: -3502.04118026504966 -1.06243e-06 1.20006e-06 DIIS @DF-RKS iter 66: -3502.04118066438832 -3.99339e-07 1.51650e-06 DIIS @DF-RKS iter 67: -3502.04117994275020 7.21638e-07 8.67635e-07 DIIS @DF-RKS iter 68: -3502.04117984699405 9.57561e-08 8.30540e-07 DIIS @DF-RKS iter 69: -3502.04117938670242 4.60292e-07 6.04204e-07 DIIS @DF-RKS iter 70: -3502.04117875829797 6.28404e-07 3.92452e-07 DIIS @DF-RKS iter 71: -3502.04117820017655 5.58121e-07 4.02157e-07 DIIS @DF-RKS iter 72: -3502.04117753581204 6.64365e-07 7.01595e-07 DIIS @DF-RKS iter 73: -3502.04117726774030 2.68072e-07 8.92505e-07 DIIS @DF-RKS iter 74: -3502.04117697340007 2.94340e-07 1.09043e-06 DIIS @DF-RKS iter 75: -3502.04117560326358 1.37014e-06 1.70843e-06 DIIS @DF-RKS iter 76: -3502.04117670559799 -1.10233e-06 1.21721e-06 DIIS @DF-RKS iter 77: -3502.04117735281125 -6.47213e-07 8.21788e-07 DIIS @DF-RKS iter 78: -3502.04117841112748 -1.05832e-06 3.41268e-07 DIIS @DF-RKS iter 79: -3502.04117911863204 -7.07505e-07 4.63071e-07 DIIS @DF-RKS iter 80: -3502.04117923100466 -1.12373e-07 4.90145e-07 DIIS @DF-RKS iter 81: -3502.04117934309443 -1.12090e-07 5.06917e-07 DIIS @DF-RKS iter 82: -3502.04117886127688 4.81818e-07 3.62884e-07 DIIS @DF-RKS iter 83: -3502.04117826977335 5.91504e-07 2.97745e-07 DIIS @DF-RKS iter 84: -3502.04117792675561 3.43018e-07 3.86134e-07 DIIS @DF-RKS iter 85: -3502.04117780132310 1.25433e-07 4.46675e-07 DIIS @DF-RKS iter 86: -3502.04117721701004 5.84313e-07 8.49172e-07 DIIS @DF-RKS iter 87: -3502.04117744873156 -2.31722e-07 7.00821e-07 DIIS @DF-RKS iter 88: -3502.04117766030095 -2.11569e-07 5.43268e-07 DIIS @DF-RKS iter 89: -3502.04117811878268 -4.58482e-07 3.23625e-07 DIIS @DF-RKS iter 90: -3502.04117811750530 1.27739e-09 3.21966e-07 DIIS @DF-RKS iter 91: -3502.04117809999161 1.75137e-08 3.29952e-07 DIIS @DF-RKS iter 92: -3502.04117839962919 -2.99638e-07 3.00849e-07 DIIS @DF-RKS iter 93: -3502.04117841952802 -1.98988e-08 3.00983e-07 DIIS @DF-RKS iter 94: -3502.04117837205831 4.74697e-08 3.00533e-07 DIIS @DF-RKS iter 95: -3502.04117802476640 3.47292e-07 3.62774e-07 DIIS @DF-RKS iter 96: -3502.04117808711817 -6.23518e-08 3.43262e-07 DIIS @DF-RKS iter 97: -3502.04117804155203 4.55661e-08 3.68138e-07 DIIS @DF-RKS iter 98: -3502.04117762983878 4.11713e-07 4.97532e-07 DIIS @DF-RKS iter 99: -3502.04117713438927 4.95450e-07 7.20000e-07 DIIS @DF-RKS iter 100: -3502.04117958740972 -2.45302e-06 1.01973e-06 DIIS @DF-RKS iter 101: -3502.04117997730009 -3.89890e-07 1.25730e-06 DIIS @DF-RKS iter 102: -3502.04117799643973 1.98086e-06 5.14046e-07 DIIS @DF-RKS iter 103: -3502.04117808935325 -9.29135e-08 5.78221e-07 DIIS @DF-RKS iter 104: -3502.04117827200662 -1.82653e-07 6.37810e-07 DIIS @DF-RKS iter 105: -3502.04117849359363 -2.21587e-07 8.75472e-07 DIIS @DF-RKS iter 106: -3502.04117849591967 -2.32603e-09 9.25913e-07 DIIS @DF-RKS iter 107: -3502.04117831109215 1.84828e-07 8.73997e-07 DIIS @DF-RKS iter 108: -3502.04117829728648 1.38057e-08 9.10085e-07 DIIS @DF-RKS iter 109: -3502.04117837823105 -8.09446e-08 6.91804e-07 DIIS @DF-RKS iter 110: -3502.04117778000727 5.98224e-07 3.25373e-08 DIIS @DF-RKS iter 111: -3502.04117657403276 1.20597e-06 8.90483e-07 DIIS @DF-RKS iter 112: -3502.04117809827085 -1.52424e-06 4.10780e-07 DIIS @DF-RKS iter 113: -3502.04117894830733 -8.50036e-07 9.15354e-07 DIIS @DF-RKS iter 114: -3502.04117768123751 1.26707e-06 3.72545e-07 DIIS @DF-RKS iter 115: -3502.04117769277855 -1.15410e-08 4.04168e-07 DIIS @DF-RKS iter 116: -3502.04117792564421 -2.32866e-07 3.18396e-07 DIIS @DF-RKS iter 117: -3502.04117787518999 5.04542e-08 3.42605e-07 DIIS @DF-RKS iter 118: -3502.04117792541410 -5.02241e-08 3.20371e-07 DIIS @DF-RKS iter 119: -3502.04117797153640 -4.61223e-08 3.20971e-07 DIIS @DF-RKS iter 120: -3502.04117798666357 -1.51272e-08 2.94762e-07 DIIS @DF-RKS iter 121: -3502.04117802898008 -4.23165e-08 2.97187e-07 DIIS @DF-RKS iter 122: -3502.04117650589569 1.52308e-06 9.48264e-07 DIIS @DF-RKS iter 123: -3502.04117785834478 -1.35245e-06 2.84412e-07 DIIS @DF-RKS iter 124: -3502.04117852258014 -6.64235e-07 3.51926e-07 DIIS @DF-RKS iter 125: -3502.04117810097114 4.21609e-07 2.88714e-07 DIIS @DF-RKS iter 126: -3502.04117822597527 -1.25004e-07 3.01123e-07 DIIS @DF-RKS iter 127: -3502.04117789419479 3.31780e-07 3.32224e-07 DIIS @DF-RKS iter 128: -3502.04117790500322 -1.08084e-08 3.29648e-07 DIIS @DF-RKS iter 129: -3502.04117796658556 -6.15823e-08 3.13982e-07 DIIS @DF-RKS iter 130: -3502.04117793645491 3.01306e-08 3.20894e-07 DIIS @DF-RKS iter 131: -3502.04117798840616 -5.19512e-08 3.04985e-07 DIIS @DF-RKS iter 132: -3502.04117841718380 -4.28778e-07 3.56271e-07 DIIS @DF-RKS iter 133: -3502.04117745906979 9.58114e-07 5.92879e-07 DIIS @DF-RKS iter 134: -3502.04117750603382 -4.69640e-08 6.12585e-07 DIIS @DF-RKS iter 135: -3502.04117788141639 -3.75383e-07 2.24368e-07 DIIS @DF-RKS iter 136: -3502.04117762918349 2.52233e-07 3.25422e-07 DIIS @DF-RKS iter 137: -3502.04117767805428 -4.88708e-08 3.00947e-07 DIIS @DF-RKS iter 138: -3502.04117744508903 2.32965e-07 4.01558e-07 DIIS @DF-RKS iter 139: -3502.04117747978034 -3.46913e-08 3.75647e-07 DIIS @DF-RKS iter 140: -3502.04117751570448 -3.59241e-08 3.61067e-07 DIIS @DF-RKS iter 141: -3502.04117765887622 -1.43172e-07 2.85911e-07 DIIS @DF-RKS iter 142: -3502.04117754681374 1.12062e-07 2.80518e-07 DIIS @DF-RKS iter 143: -3502.04117809809668 -5.51283e-07 1.70164e-07 DIIS @DF-RKS iter 144: -3502.04117810550952 -7.41284e-09 1.75607e-07 DIIS @DF-RKS iter 145: -3502.04117818469240 -7.91829e-08 2.05614e-07 DIIS @DF-RKS iter 146: -3502.04117826734364 -8.26512e-08 2.32443e-07 DIIS @DF-RKS iter 147: -3502.04117696561480 1.30173e-06 5.08306e-07 DIIS @DF-RKS iter 148: -3502.04117721897637 -2.53362e-07 4.25767e-07 DIIS @DF-RKS iter 149: -3502.04117792140869 -7.02432e-07 1.84388e-07 DIIS @DF-RKS iter 150: -3502.04117824164769 -3.20239e-07 2.48895e-07 DIIS @DF-RKS iter 151: -3502.04117884208472 -6.00437e-07 5.37576e-07 DIIS @DF-RKS iter 152: -3502.04117893822649 -9.61418e-08 5.79726e-07 DIIS @DF-RKS iter 153: -3502.04117898498998 -4.67635e-08 6.09920e-07 DIIS @DF-RKS iter 154: -3502.04117921325815 -2.28268e-07 7.93293e-07 DIIS @DF-RKS iter 155: -3502.04117891206533 3.01193e-07 6.10240e-07 DIIS @DF-RKS iter 156: -3502.04117811373271 7.98333e-07 3.04793e-07 DIIS @DF-RKS iter 157: -3502.04117818240866 -6.86759e-08 3.85175e-07 DIIS @DF-RKS iter 158: -3502.04117722198953 9.60419e-07 6.99465e-07 DIIS @DF-RKS iter 159: -3502.04117764803914 -4.26050e-07 4.52956e-07 DIIS @DF-RKS iter 160: -3502.04117783653237 -1.88493e-07 3.66722e-07 DIIS @DF-RKS iter 161: -3502.04117790680903 -7.02767e-08 3.49668e-07 DIIS @DF-RKS iter 162: -3502.04117786657935 4.02297e-08 3.62474e-07 DIIS @DF-RKS iter 163: -3502.04117785963217 6.94718e-09 3.62250e-07 DIIS @DF-RKS iter 164: -3502.04117787605082 -1.64187e-08 3.50415e-07 DIIS @DF-RKS iter 165: -3502.04117796773107 -9.16802e-08 3.19604e-07 DIIS @DF-RKS iter 166: -3502.04117847945736 -5.11726e-07 3.76983e-07 DIIS @DF-RKS iter 167: -3502.04117837481772 1.04640e-07 3.54645e-07 DIIS @DF-RKS iter 168: -3502.04117801327811 3.61540e-07 3.30783e-07 DIIS @DF-RKS iter 169: -3502.04117762153192 3.91746e-07 4.82882e-07 DIIS @DF-RKS iter 170: -3502.04117778915543 -1.67624e-07 3.86439e-07 DIIS @DF-RKS iter 171: -3502.04117776284329 2.63121e-08 3.96163e-07 DIIS @DF-RKS iter 172: -3502.04117776877183 -5.92854e-09 3.90155e-07 DIIS @DF-RKS iter 173: -3502.04117773446615 3.43057e-08 3.93975e-07 DIIS @DF-RKS iter 174: -3502.04117770875291 2.57132e-08 4.01842e-07 DIIS @DF-RKS iter 175: -3502.04117769608820 1.26647e-08 4.13697e-07 DIIS @DF-RKS iter 176: -3502.04117775407894 -5.79907e-08 3.45833e-07 DIIS @DF-RKS iter 177: -3502.04117796062656 -2.06548e-07 2.28031e-07 DIIS @DF-RKS iter 178: -3502.04117829720781 -3.36581e-07 2.05316e-07 DIIS @DF-RKS iter 179: -3502.04117819115345 1.06054e-07 1.98138e-07 DIIS @DF-RKS iter 180: -3502.04117934701344 -1.15586e-06 7.28347e-07 DIIS @DF-RKS iter 181: -3502.04118024439958 -8.97386e-07 1.36243e-06 DIIS @DF-RKS iter 182: -3502.04117784075243 2.40365e-06 3.56376e-07 DIIS @DF-RKS iter 183: -3502.04117738536979 4.55383e-07 5.97961e-07 DIIS @DF-RKS iter 184: -3502.04117662870203 7.56668e-07 9.93978e-07 DIIS @DF-RKS iter 185: -3502.04117746847714 -8.39775e-07 5.51097e-07 DIIS @DF-RKS iter 186: -3502.04117755592051 -8.74434e-08 4.83840e-07 DIIS @DF-RKS iter 187: -3502.04117789737074 -3.41450e-07 2.92979e-07 DIIS @DF-RKS iter 188: -3502.04117789118163 6.18911e-09 3.00188e-07 DIIS @DF-RKS iter 189: -3502.04117790704549 -1.58639e-08 2.96888e-07 DIIS @DF-RKS iter 190: -3502.04117790377950 3.26600e-09 2.99672e-07 DIIS @DF-RKS iter 191: -3502.04117784922164 5.45579e-08 3.18565e-07 DIIS @DF-RKS iter 192: -3502.04117828494918 -4.35728e-07 2.72264e-07 DIIS @DF-RKS iter 193: -3502.04117836910973 -8.41605e-08 2.80089e-07 DIIS @DF-RKS iter 194: -3502.04117843061567 -6.15059e-08 2.90714e-07 DIIS @DF-RKS iter 195: -3502.04117815007567 2.80540e-07 2.95412e-07 DIIS @DF-RKS iter 196: -3502.04117787654195 2.73534e-07 3.65494e-07 DIIS @DF-RKS iter 197: -3502.04117783736638 3.91756e-08 3.53625e-07 DIIS @DF-RKS iter 198: -3502.04117766049467 1.76872e-07 4.91119e-07 DIIS @DF-RKS iter 199: -3502.04117770140510 -4.09104e-08 4.96361e-07 DIIS @DF-RKS iter 200: -3502.04117748132330 2.20082e-07 5.05881e-07 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176050} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 22 September 2024 09:55PM Process ID: 228 Host: openff-qca-qm-jw-phos-dc7495cbc-7ldv9 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 52, 1.0], [0, 53, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 54, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 55, 1.0], [9, 10, 1.0], [10, 51, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 56, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 57, 1.0], [18, 19, 1.0], [18, 50, 1.0], [18, 51, 1.0], [19, 20, 1.0], [19, 58, 1.0], [19, 59, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 48, 1.0], [21, 49, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 46, 1.0], [23, 47, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 60, 1.0], [25, 61, 1.0], [26, 45, 1.0], [26, 27, 1.0], [26, 28, 1.0], [28, 29, 1.0], [28, 30, 1.0], [28, 31, 1.0], [29, 62, 1.0], [31, 32, 1.0], [31, 33, 1.0], [31, 34, 1.0], [32, 63, 1.0], [34, 35, 1.0], [34, 36, 1.0], [34, 45, 1.0], [36, 44, 1.0], [36, 37, 2.0], [37, 38, 1.0], [37, 64, 1.0], [38, 39, 2.0], [38, 65, 1.0], [39, 40, 1.0], [39, 66, 1.0], [40, 41, 1.0], [40, 44, 2.0], [41, 42, 1.0], [41, 43, 2.0], [42, 67, 1.0], [42, 68, 1.0], [44, 69, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:66][c:39]1[c:40]([c:41]([c:45]([n+:37]([c:38]1[H:65])[C@:35]2([C@:32]([C@:29]([C@@:27]([O:46]2)([H:28])[C:26]([H:61])([H:62])[O:25][P:24](=[O:48])([O-:47])[O:23][P:22](=[O:50])([O-:49])[O:21][C:20]([H:59])([H:60])[C@:19]3([C@:16]([C@:13]([C@@:11]([O:52]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:55])[N:1]([H:53])[H:54])[N:8]=[C:9]4[H:56])([H:15])[O:14][H:57])([H:18])[O:17][H:58])[H:51])([H:31])[O:30][H:63])([H:34])[O:33][H:64])[H:36])[H:70])[C:42](=[O:44])[N:43]([H:68])[H:69])[H:67]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [1.9881334802330506, 4.034188338655835, -9.045854800229375, -0.07265922827280756, 5.312839183084864, -8.234960751621292, -0.06504504854811324, 7.854984521757522, -8.248165966541439, -2.1584239426192764, 9.048893335822024, -7.4225831475684, -4.3227271337589475, 8.073650251941235, -6.556713116894859, -4.276047726901791, 5.530919229595965, -6.5634019621298885, -2.2366810387934284, 4.023678977355646, -7.370757068230677, -2.796965763033565, 1.4685730493583293, -7.143285714501843, -5.110469023416951, 1.427066979470155, -6.222305971252402, -6.110649418483562, 3.8143375897878875, -5.829189940082566, -8.634664670183348, 4.236908113996865, -4.833746633333931, -9.360787912099335, 5.975924465726084, -5.688213532196785, -8.811077204891774, 4.340490701117363, -1.9521918947443089, -8.313058206354583, 6.826858791112927, -1.0228320663993347, -7.473690447033027, 3.0101937881755276, -1.0907858362252671, -11.53124448525382, 3.399499153075723, -1.5255002001394693, -13.317136830239559, 5.36780205956681, -2.072462035187378, -11.86007939355152, 2.718926041947822, 0.4070259208716835, -11.751967833486985, 1.3630570682584866, -3.5535775209235747, -10.876432130763192, -1.2187401914359688, -2.6288129778287077, -11.067564770402747, -2.9478695992235, -4.655635736401554, -10.088087182083418, -5.87314156387512, -4.053787173495709, -7.1060030866204436, -5.063423822074068, -3.3317913657573612, -4.667783252449658, -6.770342794225747, -2.4085029265014293, -2.308174933803312, -5.064466848208209, -3.611993616470289, -2.29021164549293, -4.662728207514263, -6.244543647402496, 0.23634902200549696, -3.4141102786515263, -6.766516170552182, 0.44316684794177674, -1.666286034830073, -5.709382855574487, 0.8406037240601717, -2.9985707997786486, -9.553799281245945, 2.7221056249009674, -1.0430385012486565, -9.767508837655157, -0.7893390249512415, -2.4841970813949805, -10.718753693243531, 1.9752574096735684, -5.594538156686796, -10.247892966689761, 3.603276218905997, -5.627032116554878, -12.404223023390289, 0.43568772612197226, -6.951990051153568, -10.542542493137699, 3.424535470491678, -6.234172607844498, -7.839838290173028, 5.3544989745069635, -5.485820489030984, -7.857233122898124, 3.62901261924968, -9.025293486470298, -7.418024286486529, 5.66786150382337, -10.265626303932667, -8.366700295146059, 5.8931663631636395, -12.841591269326786, -7.990526685719755, 4.003930711343036, -14.128370873962256, -6.648762373317065, 1.895064970467247, -12.810486653924281, -5.703344973672153, -0.027839809482377267, -14.417845420402346, -4.31711497438137, -2.1403403043780544, -13.349057244656139, -3.424368806898184, 0.4560187919162953, -16.698231873943982, -4.078476364942892, 1.7466598893895426, -10.220218367421635, --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-23 19:46 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	217	88	0	13	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18953	98	66	105	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 69 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175797, 137175800, 137175802, 137175805, 137175807, 137175814, 137175821, 137175826, 137175829, 137175830, 137175835, 137175836, 137175839, 137175840, 137175959, 137176016, 137176020, 137176023, 137176026, 137176028, 137176031, 137176032, 137176033, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176068, 137176070, 137176071, 137176072, 137176073, 137176075, 137176076, 137176077, 137176079, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176098, 137176100, 137176101, 137176106, 137176107, 137176110, 137176125, 137176127, 137176128, 137176130, 137176131, 137176132, 137176135, 137176137, 137176140, 137176143, 137176144, 137176145, 137176147, 137176150, 137176152, 137176153, 137176154, 137176155} ------------------------------------- ------------------------------------- count : 8 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175495, 137175513, 137190303, 137230744, 137589884, 137868191, 137937470, 138329292} ------------------------------------- ------------------------------------- count : 4 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176091, 137176044, 137176102, 137175791} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 12 September 2024 06:30PM Process ID: 62 Host: openff-qca-qm-jw-phos-659c487567-xrq9n PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.2275248857060275, 6.303001243871539, -3.4290986676748356, -0.26526248710249817, 7.2022221098486385, -3.410990818549023, -0.7170220009774907, 9.719052447988648, -3.3471777609309914, -3.1614195727495242, 10.479092632194066, -3.333327136775035, -5.280363094163418, 9.06045222854682, -3.374067516190308, -4.699613596205645, 6.592773248313813, -3.436441951863538, -2.299432734487366, 5.534321492846198, -3.4588973912646646, -2.4374247283070067, 2.9436956361666473, -3.5276398075490296, -4.875438372227543, 2.439402311338018, -3.5459823468342577, -6.325299296959671, 4.585625548570915, -3.492776758119292, -9.085019243937657, 4.681235950851805, -3.5024241601323896, -9.593860967339877, 6.427535491609368, -4.55949740244139, -10.271105539414826, 4.606299025639352, -0.883975930197281, -10.362725024725194, 7.026362584957228, 0.2369365147524986, -10.680423504019084, 7.236193229740596, 3.3468730417207198, -10.702764414770412, 10.077684874200289, 3.8413672172764723, -8.367130679611945, 5.876207618195295, 4.410185638050971, -13.19032591219842, 5.927373986293814, 3.909602414035836, -9.226925478643535, 3.3291229837907794, 0.3707665852370336, -12.866420691820643, 3.5354793729283025, -1.4648949992601101, -14.430979280429634, 5.476146849991827, -2.49901653352265, -13.826526154731818, 2.7629993062693377, 0.19510925450468847, -12.285067073356789, 1.6095055183743618, -3.5295421684880157, -11.70508180292896, -1.00728786994462, -2.4848615141756643, -11.188003282846962, -2.65883573664758, -4.528158699535196, -10.49335411521174, -5.612182785024552, -3.9187891205494214, -7.5226295763185895, -5.237138280646338, -3.146109001450362, -5.399689448730368, -7.3027155709785045, -2.2649861788622285, -3.008079588682923, -5.377336175847948, -1.8700483320660277, -3.2225074931441435, -3.3893725923672062, -0.087186452445171, -0.7728839358002936, -1.8805203337943412, -0.06942541884873861, -0.47025684738010753, -1.0082505737153526, -1.9267285141911172, 1.4992959821207592, -3.4405735931675916, 0.7575037461003259, 3.7369896848199082, -2.3350919552965226, -0.2717777861935814, 1.4361979124242306, -5.419976512490863, 0.16389021666154804, 1.4724025009378432, -3.081371809275347, 3.6010565465247932, 3.8539725723785097, -3.529310299671536, 4.732546845157335, 0.0758457484062387, -4.344068469681252, 4.470353898253283, 0.6659253444050093, -0.3264713876079624, 3.8420273135703664, 2.285110561588507, 1.0353766656700356, 3.731160603077053, -0.5888702955900197, 0.2582082305897525, 6.334764682249709, 0.8577716397506896, 1.0099107522108364, 8.28219419243635, -0.24577266844116183, 1.5618851716781426, 10.595565874864397, -2.8535982465649963, 1.3234817511147792, 10.854674503061078, -4.306937763571577, 0.5400824033242533, 8.800758887475789, -7.035908829728528, 0.290977250967746, 9.049442994330256, -8.409097617397805, -0.49382865351749483, 6.952398377098745, -8.123826391175978, 0.7948101861193729, 11.070697503613145, -3.106051172223169, 0.012230246849149414, 6.529918259685361, -1.017422680612044, 0.13892715097269184, 1.7562352108342745, -4.80749657898814, -9.009671112753809, -4.477740939911643, -6.162331073646417, -8.394216206953224, 0.264651715285643, -10.619760354445857, -7.081805442563547, -6.365511198574747, -11.948414224184484, -6.4749503712410625, -1.6143885986931872, -13.820601242797158, 1.4795783973036636, -4.91987861785156, -10.066839218372706, 2.5272120523507327, -4.84034320304287, 3.6935784963422025, 7.52715582513972, -3.4842008918247642, 2.5756403850193723, 4.429005582014957, -3.5672799857679456, -3.4538036017229663, 12.508174631214642, -3.281128206571606, -5.700653094923477, 0.5702689012361193, -3.59811167720262, -14.5310887385627, 6.788707191670841, -1.2244744824081906, -13.324321582917193, -1.7248862393747066, -1.427764543680746, -10.055471190223667, -0.9236980403723728, -1.2490778467252008, -4.813547092665353, -2.179355921049046, -0.6195493675166772, -3.5874152605616767, -4.199978784072669, 1.7816468122642166, 5.135869819492701, -3.3732689482121403, 0.2927367917442525, 4.317141784947137, -5.268923321710861, 4.357607249344738, 2.872025840846263, 1.1555487968259308, 7.947488692956564, 0.9075006763036693, 2.1683756958344693, 12.178172368404963, -3.7369036729631504, 1.7514908561750668, 12.658258434659421, -7.5983927750737505, -0.8665732744307648, 5.257498929220719, -10.317298977897725, -0.6658513211901392, 7.019519908504977, -4.099255793255265, -0.60153250817514, 4.84842781995643], 'id': 122268016, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b3b0ef9e49d607009646518eaa33ee14ed34f0fc'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpo0iro_ak_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-659c487567-xrq9n *** at Thu Sep 12 18:30:55 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 8 Threads, 24576 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.227524885706 6.303001243872 -3.429098667675 14.003074004430 C -0.265262487102 7.202222109849 -3.410990818549 12.000000000000 N -0.717022000977 9.719052447989 -3.347177760931 14.003074004430 C -3.161419572750 10.479092632194 -3.333327136775 12.000000000000 N -5.280363094163 9.060452228547 -3.374067516190 14.003074004430 C -4.699613596206 6.592773248314 -3.436441951864 12.000000000000 C -2.299432734487 5.534321492846 -3.458897391265 12.000000000000 N -2.437424728307 2.943695636167 -3.527639807549 14.003074004430 C -4.875438372228 2.439402311338 -3.545982346834 12.000000000000 N -6.325299296960 4.585625548571 -3.492776758119 14.003074004430 C -9.085019243938 4.681235950852 -3.502424160132 12.000000000000 H -9.593860967340 6.427535491609 -4.559497402441 1.007825032230 C -10.271105539415 4.606299025639 -0.883975930197 12.000000000000 O -10.362725024725 7.026362584957 0.236936514752 15.994914619570 P -10.680423504019 7.236193229741 3.346873041721 30.973761998420 O -10.702764414770 10.077684874200 3.841367217276 15.994914619570 O -8.367130679612 5.876207618195 4.410185638051 15.994914619570 O -13.190325912198 5.927373986294 3.909602414036 15.994914619570 H -9.226925478644 3.329122983791 0.370766585237 1.007825032230 C -12.866420691821 3.535479372928 -1.464894999260 12.000000000000 O -14.430979280430 5.476146849992 -2.499016533523 15.994914619570 H -13.826526154732 2.762999306269 0.195109254505 1.007825032230 C -12.285067073357 1.609505518374 -3.529542168488 12.000000000000 C -11.705081802929 -1.007287869945 -2.484861514176 12.000000000000 O -11.188003282847 -2.658835736648 -4.528158699535 15.994914619570 P -10.493354115212 -5.612182785025 -3.918789120549 30.973761998420 O -7.522629576319 -5.237138280646 -3.146109001450 15.994914619570 P -5.399689448730 -7.302715570979 -2.264986178862 30.973761998420 O -3.008079588683 -5.377336175848 -1.870048332066 15.994914619570 C -3.222507493144 -3.389372592367 -0.087186452445 12.000000000000 C -0.772883935800 -1.880520333794 -0.069425418849 12.000000000000 H -0.470256847380 -1.008250573715 -1.926728514191 1.007825032230 C 1.499295982121 -3.440573593168 0.757503746100 12.000000000000 O 3.736989684820 -2.335091955297 -0.271777786194 15.994914619570 H 1.436197912424 -5.419976512491 0.163890216662 1.007825032230 C 1.472402500938 -3.081371809275 3.601056546525 12.000000000000 O 3.853972572379 -3.529310299672 4.732546845157 15.994914619570 H 0.075845748406 -4.344068469681 4.470353898253 1.007825032230 C 0.665925344405 -0.326471387608 3.842027313570 12.000000000000 H 2.285110561589 1.035376665670 3.731160603077 1.007825032230 N -0.588870295590 0.258208230590 6.334764682250 14.003074004430 C 0.857771639751 1.009910752211 8.282194192436 12.000000000000 C -0.245772668441 1.561885171678 10.595565874864 12.000000000000 C -2.853598246565 1.323481751115 10.854674503061 12.000000000000 C -4.306937763572 0.540082403324 8.800758887476 12.000000000000 C -7.035908829729 0.290977250968 9.049442994330 12.000000000000 N -8.409097617398 -0.493828653517 6.952398377099 14.003074004430 O -8.123826391176 0.794810186119 11.070697503613 15.994914619570 C -3.106051172223 0.012230246849 6.529918259685 12.000000000000 O -1.017422680612 0.138927150973 1.756235210834 15.994914619570 O -4.807496578988 -9.009671112754 -4.477740939912 15.994914619570 O -6.162331073646 -8.394216206953 0.264651715286 15.994914619570 O -10.619760354446 -7.081805442564 -6.365511198575 15.994914619570 O -11.948414224184 -6.474950371241 -1.614388598693 15.994914619570 H -13.820601242797 1.479578397304 -4.919878617852 1.007825032230 O -10.066839218373 2.527212052351 -4.840343203043 15.994914619570 H 3.693578496342 7.527155825140 -3.484200891825 1.007825032230 H 2.575640385019 4.429005582015 -3.567279985768 1.007825032230 H -3.453803601723 12.508174631215 -3.281128206572 1.007825032230 H -5.700653094923 0.570268901236 -3.598111677203 1.007825032230 H -14.531088738563 6.788707191671 -1.224474482408 1.007825032230 H -13.324321582917 -1.724886239375 -1.427764543681 1.007825032230 H -10.055471190224 -0.923698040372 -1.249077846725 1.007825032230 H -4.813547092665 -2.179355921049 -0.619549367517 1.007825032230 H -3.587415260562 -4.199978784073 1.781646812264 1.007825032230 H 5.135869819493 -3.373268948212 0.292736791744 1.007825032230 H 4.317141784947 -5.268923321711 4.357607249345 1.007825032230 H 2.872025840846 1.155548796826 7.947488692957 1.007825032230 H 0.907500676304 2.168375695834 12.178172368405 1.007825032230 H -3.736903672963 1.751490856175 12.658258434659 1.007825032230 H -7.598392775074 -0.866573274431 5.257498929221 1.007825032230 H -10.317298977898 -0.665851321190 7.019519908505 1.007825032230 H -4.099255793255 -0.601532508175 4.848427819956 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00164 B = 0.00101 C = 0.00091 [cm^-1] Rotational constants: A = 49.21363 B = 30.30426 C = 27.41600 [MHz] Nuclear repulsion = 7729.797014141512591 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1467750 Total Blocks = 10015 Max Points = 256 Max Functions = 441 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 10.494 GiB; user supplied 10.494 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 10745 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 40.2022 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 5.316 [GiB]. Minimum eigenvalue in the overlap matrix is 8.1182514943E-04. Reciprocal condition number of the overlap matrix is 1.1425474730E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.77542923541205 -3.50178e+03 0.00000e+00 @DF-RKS iter 1: -3498.76848415887343 3.00695e+00 3.57801e-03 ADIIS/DIIS @DF-RKS iter 2: -3455.66395830066313 4.31045e+01 8.13028e-03 ADIIS/DIIS @DF-RKS iter 3: -3418.80126872001347 3.68627e+01 1.02772e-02 ADIIS/DIIS @DF-RKS iter 4: -3501.13856230089277 -8.23373e+01 1.70751e-03 ADIIS/DIIS @DF-RKS iter 5: -3501.72569125966947 -5.87129e-01 9.64893e-04 ADIIS/DIIS @DF-RKS iter 6: -3501.93249554219574 -2.06804e-01 4.71664e-04 ADIIS/DIIS @DF-RKS iter 7: -3501.47315515198170 4.59340e-01 9.85245e-04 ADIIS/DIIS @DF-RKS iter 8: -3501.95023631295680 -4.77081e-01 4.26397e-04 ADIIS/DIIS @DF-RKS iter 9: -3501.54869880718024 4.01538e-01 8.43890e-04 ADIIS/DIIS @DF-RKS iter 10: -3501.57203662958591 -2.33378e-02 8.05363e-04 ADIIS/DIIS @DF-RKS iter 11: -3501.97811437318569 -4.06078e-01 2.87898e-04 ADIIS/DIIS @DF-RKS iter 12: -3501.98823303052177 -1.01187e-02 2.72020e-04 ADIIS/DIIS @DF-RKS iter 13: -3501.99926732535914 -1.10343e-02 2.48942e-04 ADIIS/DIIS @DF-RKS iter 14: -3501.98920858237489 1.00587e-02 2.81397e-04 ADIIS/DIIS @DF-RKS iter 15: -3502.02620815438286 -3.69996e-02 1.62351e-04 ADIIS/DIIS @DF-RKS iter 16: -3501.70262808480766 3.23580e-01 7.68755e-04 ADIIS/DIIS @DF-RKS iter 17: -3501.81115949654850 -1.08531e-01 6.73964e-04 ADIIS/DIIS @DF-RKS iter 18: -3501.77452168015725 3.66378e-02 7.13570e-04 ADIIS/DIIS @DF-RKS iter 19: -3501.76186351250635 1.26582e-02 7.25643e-04 ADIIS/DIIS @DF-RKS iter 20: -3501.76655027625839 -4.68676e-03 7.21154e-04 ADIIS/DIIS @DF-RKS iter 21: -3501.78660818447133 -2.00579e-02 7.01618e-04 ADIIS/DIIS @DF-RKS iter 22: -3501.78528797754007 1.32021e-03 7.03053e-04 ADIIS/DIIS @DF-RKS iter 23: -3501.85712336480037 -7.18354e-02 6.16735e-04 ADIIS/DIIS @DF-RKS iter 24: -3502.03545810969854 -1.78335e-01 1.21524e-04 ADIIS/DIIS @DF-RKS iter 25: -3502.03052906181483 4.92905e-03 1.53731e-04 ADIIS/DIIS @DF-RKS iter 26: -3502.04022291425690 -9.69385e-03 4.42617e-05 DIIS @DF-RKS iter 27: -3502.04100126702315 -7.78353e-04 2.09294e-05 DIIS @DF-RKS iter 28: -3502.04050320293436 4.98064e-04 3.72191e-05 DIIS @DF-RKS iter 29: -3502.04111864090373 -6.15438e-04 1.13116e-05 DIIS @DF-RKS iter 30: -3502.04117246160104 -5.38207e-05 3.90293e-06 DIIS @DF-RKS iter 31: -3502.04117925213814 -6.79054e-06 1.39340e-06 DIIS @DF-RKS iter 32: -3502.04118027839513 -1.02626e-06 4.35638e-07 DIIS @DF-RKS iter 33: -3502.04118059505117 -3.16656e-07 1.22352e-07 DIIS @DF-RKS iter 34: -3502.04118084788024 -2.52829e-07 1.32104e-07 DIIS @DF-RKS iter 35: -3502.04118111496837 -2.67088e-07 1.62028e-07 DIIS @DF-RKS iter 36: -3502.04118117464259 -5.96742e-08 9.32876e-08 DIIS @DF-RKS iter 37: -3502.04118135474801 -1.80105e-07 9.68383e-08 DIIS @DF-RKS iter 38: -3502.04118138326430 -2.85163e-08 9.34975e-08 DIIS @DF-RKS iter 39: -3502.04118088681571 4.96449e-07 1.50968e-07 DIIS @DF-RKS iter 40: -3502.04118051540536 3.71410e-07 1.18995e-07 DIIS @DF-RKS iter 41: -3502.04118189308883 -1.37768e-06 1.57693e-07 DIIS @DF-RKS iter 42: -3502.04118016887060 1.72422e-06 1.79799e-07 DIIS @DF-RKS iter 43: -3502.04111556047519 6.46084e-05 1.14052e-05 DIIS @DF-RKS iter 44: -3502.04117351334162 -5.79529e-05 3.32940e-06 DIIS @DF-RKS iter 45: -3502.04118049622548 -6.98288e-06 1.95093e-07 DIIS @DF-RKS iter 46: -3502.04117915889856 1.33733e-06 4.75601e-07 DIIS @DF-RKS iter 47: -3502.04117807749299 1.08141e-06 1.04494e-06 DIIS @DF-RKS iter 48: -3502.04117866494926 -5.87456e-07 7.42927e-07 DIIS @DF-RKS iter 49: -3502.04117880095191 -1.36003e-07 7.04776e-07 DIIS @DF-RKS iter 50: -3502.04117896743264 -1.66481e-07 5.92286e-07 DIIS @DF-RKS iter 51: -3502.04117871853032 2.48902e-07 7.39129e-07 DIIS @DF-RKS iter 52: -3502.04117982275557 -1.10423e-06 2.07525e-07 DIIS @DF-RKS iter 53: -3502.04117970512334 1.17632e-07 1.47638e-07 DIIS @DF-RKS iter 54: -3502.04118018955751 -4.84434e-07 4.62117e-07 DIIS @DF-RKS iter 55: -3502.04117906837791 1.12118e-06 1.76445e-07 DIIS @DF-RKS iter 56: -3502.04117971073583 -6.42358e-07 8.17123e-08 DIIS @DF-RKS iter 57: -3502.04117887835582 8.32380e-07 2.96026e-07 DIIS @DF-RKS iter 58: -3502.04117790379405 9.74562e-07 6.27596e-07 DIIS @DF-RKS iter 59: -3502.04117756106916 3.42725e-07 8.05998e-07 DIIS @DF-RKS iter 60: -3502.04117779092667 -2.29858e-07 3.66425e-07 DIIS @DF-RKS iter 61: -3502.04117697635911 8.14568e-07 9.40449e-07 DIIS @DF-RKS iter 62: -3502.04117805106853 -1.07471e-06 3.65899e-07 DIIS @DF-RKS iter 63: -3502.04117899927587 -9.48207e-07 3.23575e-07 DIIS @DF-RKS iter 64: -3502.04117920262070 -2.03345e-07 5.55912e-07 DIIS @DF-RKS iter 65: -3502.04118026504966 -1.06243e-06 1.20006e-06 DIIS @DF-RKS iter 66: -3502.04118066438832 -3.99339e-07 1.51650e-06 DIIS @DF-RKS iter 67: -3502.04117994275020 7.21638e-07 8.67635e-07 DIIS @DF-RKS iter 68: -3502.04117984699405 9.57561e-08 8.30540e-07 DIIS @DF-RKS iter 69: -3502.04117938670242 4.60292e-07 6.04204e-07 DIIS @DF-RKS iter 70: -3502.04117875829797 6.28404e-07 3.92452e-07 DIIS @DF-RKS iter 71: -3502.04117820017655 5.58121e-07 4.02157e-07 DIIS @DF-RKS iter 72: -3502.04117753581204 6.64365e-07 7.01595e-07 DIIS @DF-RKS iter 73: -3502.04117726774030 2.68072e-07 8.92505e-07 DIIS @DF-RKS iter 74: -3502.04117697340007 2.94340e-07 1.09043e-06 DIIS @DF-RKS iter 75: -3502.04117560326358 1.37014e-06 1.70843e-06 DIIS @DF-RKS iter 76: -3502.04117670559799 -1.10233e-06 1.21721e-06 DIIS @DF-RKS iter 77: -3502.04117735281125 -6.47213e-07 8.21788e-07 DIIS @DF-RKS iter 78: -3502.04117841112748 -1.05832e-06 3.41268e-07 DIIS @DF-RKS iter 79: -3502.04117911863204 -7.07505e-07 4.63071e-07 DIIS @DF-RKS iter 80: -3502.04117923100466 -1.12373e-07 4.90145e-07 DIIS @DF-RKS iter 81: -3502.04117934309443 -1.12090e-07 5.06917e-07 DIIS @DF-RKS iter 82: -3502.04117886127688 4.81818e-07 3.62884e-07 DIIS @DF-RKS iter 83: -3502.04117826977335 5.91504e-07 2.97745e-07 DIIS @DF-RKS iter 84: -3502.04117792675561 3.43018e-07 3.86134e-07 DIIS @DF-RKS iter 85: -3502.04117780132310 1.25433e-07 4.46675e-07 DIIS @DF-RKS iter 86: -3502.04117721701004 5.84313e-07 8.49172e-07 DIIS @DF-RKS iter 87: -3502.04117744873156 -2.31722e-07 7.00821e-07 DIIS @DF-RKS iter 88: -3502.04117766030095 -2.11569e-07 5.43268e-07 DIIS @DF-RKS iter 89: -3502.04117811878268 -4.58482e-07 3.23625e-07 DIIS @DF-RKS iter 90: -3502.04117811750530 1.27739e-09 3.21966e-07 DIIS @DF-RKS iter 91: -3502.04117809999161 1.75137e-08 3.29952e-07 DIIS @DF-RKS iter 92: -3502.04117839962919 -2.99638e-07 3.00849e-07 DIIS @DF-RKS iter 93: -3502.04117841952802 -1.98988e-08 3.00983e-07 DIIS @DF-RKS iter 94: -3502.04117837205831 4.74697e-08 3.00533e-07 DIIS @DF-RKS iter 95: -3502.04117802476640 3.47292e-07 3.62774e-07 DIIS @DF-RKS iter 96: -3502.04117808711817 -6.23518e-08 3.43262e-07 DIIS @DF-RKS iter 97: -3502.04117804155203 4.55661e-08 3.68138e-07 DIIS @DF-RKS iter 98: -3502.04117762983878 4.11713e-07 4.97532e-07 DIIS @DF-RKS iter 99: -3502.04117713438927 4.95450e-07 7.20000e-07 DIIS @DF-RKS iter 100: -3502.04117958740972 -2.45302e-06 1.01973e-06 DIIS @DF-RKS iter 101: -3502.04117997730009 -3.89890e-07 1.25730e-06 DIIS @DF-RKS iter 102: -3502.04117799643973 1.98086e-06 5.14046e-07 DIIS @DF-RKS iter 103: -3502.04117808935325 -9.29135e-08 5.78221e-07 DIIS @DF-RKS iter 104: -3502.04117827200662 -1.82653e-07 6.37810e-07 DIIS @DF-RKS iter 105: -3502.04117849359363 -2.21587e-07 8.75472e-07 DIIS @DF-RKS iter 106: -3502.04117849591967 -2.32603e-09 9.25913e-07 DIIS @DF-RKS iter 107: -3502.04117831109215 1.84828e-07 8.73997e-07 DIIS @DF-RKS iter 108: -3502.04117829728648 1.38057e-08 9.10085e-07 DIIS @DF-RKS iter 109: -3502.04117837823105 -8.09446e-08 6.91804e-07 DIIS @DF-RKS iter 110: -3502.04117778000727 5.98224e-07 3.25373e-08 DIIS @DF-RKS iter 111: -3502.04117657403276 1.20597e-06 8.90483e-07 DIIS @DF-RKS iter 112: -3502.04117809827085 -1.52424e-06 4.10780e-07 DIIS @DF-RKS iter 113: -3502.04117894830733 -8.50036e-07 9.15354e-07 DIIS @DF-RKS iter 114: -3502.04117768123751 1.26707e-06 3.72545e-07 DIIS @DF-RKS iter 115: -3502.04117769277855 -1.15410e-08 4.04168e-07 DIIS @DF-RKS iter 116: -3502.04117792564421 -2.32866e-07 3.18396e-07 DIIS @DF-RKS iter 117: -3502.04117787518999 5.04542e-08 3.42605e-07 DIIS @DF-RKS iter 118: -3502.04117792541410 -5.02241e-08 3.20371e-07 DIIS @DF-RKS iter 119: -3502.04117797153640 -4.61223e-08 3.20971e-07 DIIS @DF-RKS iter 120: -3502.04117798666357 -1.51272e-08 2.94762e-07 DIIS @DF-RKS iter 121: -3502.04117802898008 -4.23165e-08 2.97187e-07 DIIS @DF-RKS iter 122: -3502.04117650589569 1.52308e-06 9.48264e-07 DIIS @DF-RKS iter 123: -3502.04117785834478 -1.35245e-06 2.84412e-07 DIIS @DF-RKS iter 124: -3502.04117852258014 -6.64235e-07 3.51926e-07 DIIS @DF-RKS iter 125: -3502.04117810097114 4.21609e-07 2.88714e-07 DIIS @DF-RKS iter 126: -3502.04117822597527 -1.25004e-07 3.01123e-07 DIIS @DF-RKS iter 127: -3502.04117789419479 3.31780e-07 3.32224e-07 DIIS @DF-RKS iter 128: -3502.04117790500322 -1.08084e-08 3.29648e-07 DIIS @DF-RKS iter 129: -3502.04117796658556 -6.15823e-08 3.13982e-07 DIIS @DF-RKS iter 130: -3502.04117793645491 3.01306e-08 3.20894e-07 DIIS @DF-RKS iter 131: -3502.04117798840616 -5.19512e-08 3.04985e-07 DIIS @DF-RKS iter 132: -3502.04117841718380 -4.28778e-07 3.56271e-07 DIIS @DF-RKS iter 133: -3502.04117745906979 9.58114e-07 5.92879e-07 DIIS @DF-RKS iter 134: -3502.04117750603382 -4.69640e-08 6.12585e-07 DIIS @DF-RKS iter 135: -3502.04117788141639 -3.75383e-07 2.24368e-07 DIIS @DF-RKS iter 136: -3502.04117762918349 2.52233e-07 3.25422e-07 DIIS @DF-RKS iter 137: -3502.04117767805428 -4.88708e-08 3.00947e-07 DIIS @DF-RKS iter 138: -3502.04117744508903 2.32965e-07 4.01558e-07 DIIS @DF-RKS iter 139: -3502.04117747978034 -3.46913e-08 3.75647e-07 DIIS @DF-RKS iter 140: -3502.04117751570448 -3.59241e-08 3.61067e-07 DIIS @DF-RKS iter 141: -3502.04117765887622 -1.43172e-07 2.85911e-07 DIIS @DF-RKS iter 142: -3502.04117754681374 1.12062e-07 2.80518e-07 DIIS @DF-RKS iter 143: -3502.04117809809668 -5.51283e-07 1.70164e-07 DIIS @DF-RKS iter 144: -3502.04117810550952 -7.41284e-09 1.75607e-07 DIIS @DF-RKS iter 145: -3502.04117818469240 -7.91829e-08 2.05614e-07 DIIS @DF-RKS iter 146: -3502.04117826734364 -8.26512e-08 2.32443e-07 DIIS @DF-RKS iter 147: -3502.04117696561480 1.30173e-06 5.08306e-07 DIIS @DF-RKS iter 148: -3502.04117721897637 -2.53362e-07 4.25767e-07 DIIS @DF-RKS iter 149: -3502.04117792140869 -7.02432e-07 1.84388e-07 DIIS @DF-RKS iter 150: -3502.04117824164769 -3.20239e-07 2.48895e-07 DIIS @DF-RKS iter 151: -3502.04117884208472 -6.00437e-07 5.37576e-07 DIIS @DF-RKS iter 152: -3502.04117893822649 -9.61418e-08 5.79726e-07 DIIS @DF-RKS iter 153: -3502.04117898498998 -4.67635e-08 6.09920e-07 DIIS @DF-RKS iter 154: -3502.04117921325815 -2.28268e-07 7.93293e-07 DIIS @DF-RKS iter 155: -3502.04117891206533 3.01193e-07 6.10240e-07 DIIS @DF-RKS iter 156: -3502.04117811373271 7.98333e-07 3.04793e-07 DIIS @DF-RKS iter 157: -3502.04117818240866 -6.86759e-08 3.85175e-07 DIIS @DF-RKS iter 158: -3502.04117722198953 9.60419e-07 6.99465e-07 DIIS @DF-RKS iter 159: -3502.04117764803914 -4.26050e-07 4.52956e-07 DIIS @DF-RKS iter 160: -3502.04117783653237 -1.88493e-07 3.66722e-07 DIIS @DF-RKS iter 161: -3502.04117790680903 -7.02767e-08 3.49668e-07 DIIS @DF-RKS iter 162: -3502.04117786657935 4.02297e-08 3.62474e-07 DIIS @DF-RKS iter 163: -3502.04117785963217 6.94718e-09 3.62250e-07 DIIS @DF-RKS iter 164: -3502.04117787605082 -1.64187e-08 3.50415e-07 DIIS @DF-RKS iter 165: -3502.04117796773107 -9.16802e-08 3.19604e-07 DIIS @DF-RKS iter 166: -3502.04117847945736 -5.11726e-07 3.76983e-07 DIIS @DF-RKS iter 167: -3502.04117837481772 1.04640e-07 3.54645e-07 DIIS @DF-RKS iter 168: -3502.04117801327811 3.61540e-07 3.30783e-07 DIIS @DF-RKS iter 169: -3502.04117762153192 3.91746e-07 4.82882e-07 DIIS @DF-RKS iter 170: -3502.04117778915543 -1.67624e-07 3.86439e-07 DIIS @DF-RKS iter 171: -3502.04117776284329 2.63121e-08 3.96163e-07 DIIS @DF-RKS iter 172: -3502.04117776877183 -5.92854e-09 3.90155e-07 DIIS @DF-RKS iter 173: -3502.04117773446615 3.43057e-08 3.93975e-07 DIIS @DF-RKS iter 174: -3502.04117770875291 2.57132e-08 4.01842e-07 DIIS @DF-RKS iter 175: -3502.04117769608820 1.26647e-08 4.13697e-07 DIIS @DF-RKS iter 176: -3502.04117775407894 -5.79907e-08 3.45833e-07 DIIS @DF-RKS iter 177: -3502.04117796062656 -2.06548e-07 2.28031e-07 DIIS @DF-RKS iter 178: -3502.04117829720781 -3.36581e-07 2.05316e-07 DIIS @DF-RKS iter 179: -3502.04117819115345 1.06054e-07 1.98138e-07 DIIS @DF-RKS iter 180: -3502.04117934701344 -1.15586e-06 7.28347e-07 DIIS @DF-RKS iter 181: -3502.04118024439958 -8.97386e-07 1.36243e-06 DIIS @DF-RKS iter 182: -3502.04117784075243 2.40365e-06 3.56376e-07 DIIS @DF-RKS iter 183: -3502.04117738536979 4.55383e-07 5.97961e-07 DIIS @DF-RKS iter 184: -3502.04117662870203 7.56668e-07 9.93978e-07 DIIS @DF-RKS iter 185: -3502.04117746847714 -8.39775e-07 5.51097e-07 DIIS @DF-RKS iter 186: -3502.04117755592051 -8.74434e-08 4.83840e-07 DIIS @DF-RKS iter 187: -3502.04117789737074 -3.41450e-07 2.92979e-07 DIIS @DF-RKS iter 188: -3502.04117789118163 6.18911e-09 3.00188e-07 DIIS @DF-RKS iter 189: -3502.04117790704549 -1.58639e-08 2.96888e-07 DIIS @DF-RKS iter 190: -3502.04117790377950 3.26600e-09 2.99672e-07 DIIS @DF-RKS iter 191: -3502.04117784922164 5.45579e-08 3.18565e-07 DIIS @DF-RKS iter 192: -3502.04117828494918 -4.35728e-07 2.72264e-07 DIIS @DF-RKS iter 193: -3502.04117836910973 -8.41605e-08 2.80089e-07 DIIS @DF-RKS iter 194: -3502.04117843061567 -6.15059e-08 2.90714e-07 DIIS @DF-RKS iter 195: -3502.04117815007567 2.80540e-07 2.95412e-07 DIIS @DF-RKS iter 196: -3502.04117787654195 2.73534e-07 3.65494e-07 DIIS @DF-RKS iter 197: -3502.04117783736638 3.91756e-08 3.53625e-07 DIIS @DF-RKS iter 198: -3502.04117766049467 1.76872e-07 4.91119e-07 DIIS @DF-RKS iter 199: -3502.04117770140510 -4.09104e-08 4.96361e-07 DIIS @DF-RKS iter 200: -3502.04117748132330 2.20082e-07 5.05881e-07 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176050} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 15 September 2024 04:45PM Process ID: 282 Host: openff-qca-qm-jw-phos-659c487567-2qtrm PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.7177690828713406, 3.798958973494698, -9.302319406297052, 0.4957478807995852, 5.04167944124923, -8.757801589843186, 0.33314296908554974, 7.5186502512955435, -9.272992003622042, -1.8998430925220695, 8.668118342760055, -8.75358911651989, -3.998420261705856, 7.682064773019162, -7.776972528709501, -3.75635952173637, 5.209260986723967, -7.245651523176233, -1.5704516289136838, 3.7627840197886626, -7.705117683655521, -1.9243156981468474, 1.2630127229034875, -7.017808520395043, -4.275214552326344, 1.2105139595299041, -6.149811272333814, -5.464418440286579, 3.524638730674794, -6.23209403756815, -8.091055275550369, 3.947301352682276, -5.4102129034768485, -8.878316383341192, 5.449700907137869, -6.5927284368690655, -8.44595980392384, 4.668279324036211, -2.616554776720134, -8.31204451663685, 7.289825815551237, -2.372078774864894, -8.160447365401877, 8.536535413528238, 0.6528851399368403, -7.917678343799296, 11.365318252824816, 0.13839896656376072, -5.8723072902146445, 7.2613544148264095, 1.8788165430500299, -10.726894010896924, 7.732066008578779, 1.7734804338995867, -7.066596237323759, 3.681472476384276, -1.4156414166681337, -11.095964099846233, 3.524123770114433, -2.1238222747092705, -12.982943010442074, 5.194201293652831, -3.110395285730432, -11.433636402185632, 3.232225903410099, -0.10663495660917933, -11.04986931219328, 1.101360223066659, -3.6884033672676284, -10.206327002365823, -1.2589023133694883, -2.251805146958123, -10.19309696339942, -3.304539529479882, -3.9866453946511338, -9.771951096073712, -6.285489437345222, -3.0297300359823027, -6.868547268705464, -5.8038900245476395, -1.7319237641013971, -4.690800558706514, -7.585674232693087, -0.5513299246408963, -2.7743868752467287, -5.27587380304738, 0.4809308220411158, -1.8109082691992593, -3.6736271316809206, -1.4033719776055615, 0.48327272053554526, -2.337842972606445, -0.32395356834396233, 0.05335233262626785, -1.2937194899552544, 1.398785661955191, 1.8270466488725585, -0.6661531037035344, -2.2380642988667057, 3.3133184994647737, 1.1487392880942857, -0.8827592908007551, 0.47991293319245565, 0.26129456880839375, -3.508629872273609, 3.513195431815217, -2.5922056661407598, -3.5871780216730986, 5.686991395726141, -1.5998127826930624, -4.852346341553228, 2.3603814070036315, -3.6948753222090063, -4.909365088867543, 4.314125417298281, -4.321074095610109, -1.3936703256570655, 6.068903715399348, -3.634511078404573, -0.5292669098412616, 4.831470924695416, -6.9474161329323065, -2.2604804628850195, 7.308695177590049, -7.453835250938236, -2.90404462338946, 8.00148623082724, -9.822149197327944, -3.7333095219726684, 6.169969356022537, -11.711547403902793, -3.9674053708203476, 3.611343069202073, -11.14275146616565, -3.376516121948698, 1.7818650439569956, -13.313811068897868, -3.8095264900179306, -0.7052230643782079, -12.9418145757941, -3.6233275337967537, 2.7392009405441295, -15.39390031486663, -4.393881397148935, 2.976713453972862, -8.75992407980061, -2.491373241870031, 2.344413682839825, -4.308735105400875, 0.3402414374150683, -3.182928857357361, -8.798796758178307, -2.7200959602117245, -5.375387088604568, -9.130954158870825, 1.6995259080186724, -9.507152897141749, -7.789253340653083, -5.40917009143094, -11.586349275984432, -6.894205367403332, -0.9404300205793854, -12.897942114778958, 0.7115369561685005, -4.525955073451333, -9.342197229459364, 1.627159142164597, -5.798378284048163, 4.129569831889568, 4.735516938362491, -10.173498366763223, 2.7625058383474546, 1.9047993993713603, -9.106513399865731, -1.969810874825655, 10.676338170023916, -9.20055455221152, -5.272685298505242, -0.4415032457828085, -5.474482273783289, --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-24 04:18 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	217	54	0	47	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18979	78	1	200	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 69 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175797, 137175800, 137175802, 137175805, 137175807, 137175814, 137175821, 137175826, 137175829, 137175830, 137175835, 137175836, 137175839, 137175840, 137175959, 137176016, 137176020, 137176023, 137176026, 137176028, 137176031, 137176032, 137176033, 137176057, 137176058, 137176060, 137176061, 137176062, 137176065, 137176067, 137176068, 137176070, 137176071, 137176072, 137176073, 137176075, 137176076, 137176077, 137176079, 137176088, 137176089, 137176090, 137176092, 137176093, 137176094, 137176098, 137176100, 137176101, 137176106, 137176107, 137176110, 137176125, 137176127, 137176128, 137176130, 137176131, 137176132, 137176135, 137176137, 137176140, 137176143, 137176144, 137176145, 137176147, 137176150, 137176152, 137176153, 137176154, 137176155} ------------------------------------- ------------------------------------- count : 12 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175510, 137175673, 137175764, 137190303, 137230744, 137589884, 137706489, 137868191, 138112638, 138136308, 138306029, 138430408} ------------------------------------- ------------------------------------- count : 4 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176091, 137176044, 137176102, 137175791} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 12 September 2024 06:30PM Process ID: 62 Host: openff-qca-qm-jw-phos-659c487567-xrq9n PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.2275248857060275, 6.303001243871539, -3.4290986676748356, -0.26526248710249817, 7.2022221098486385, -3.410990818549023, -0.7170220009774907, 9.719052447988648, -3.3471777609309914, -3.1614195727495242, 10.479092632194066, -3.333327136775035, -5.280363094163418, 9.06045222854682, -3.374067516190308, -4.699613596205645, 6.592773248313813, -3.436441951863538, -2.299432734487366, 5.534321492846198, -3.4588973912646646, -2.4374247283070067, 2.9436956361666473, -3.5276398075490296, -4.875438372227543, 2.439402311338018, -3.5459823468342577, -6.325299296959671, 4.585625548570915, -3.492776758119292, -9.085019243937657, 4.681235950851805, -3.5024241601323896, -9.593860967339877, 6.427535491609368, -4.55949740244139, -10.271105539414826, 4.606299025639352, -0.883975930197281, -10.362725024725194, 7.026362584957228, 0.2369365147524986, -10.680423504019084, 7.236193229740596, 3.3468730417207198, -10.702764414770412, 10.077684874200289, 3.8413672172764723, -8.367130679611945, 5.876207618195295, 4.410185638050971, -13.19032591219842, 5.927373986293814, 3.909602414035836, -9.226925478643535, 3.3291229837907794, 0.3707665852370336, -12.866420691820643, 3.5354793729283025, -1.4648949992601101, -14.430979280429634, 5.476146849991827, -2.49901653352265, -13.826526154731818, 2.7629993062693377, 0.19510925450468847, -12.285067073356789, 1.6095055183743618, -3.5295421684880157, -11.70508180292896, -1.00728786994462, -2.4848615141756643, -11.188003282846962, -2.65883573664758, -4.528158699535196, -10.49335411521174, -5.612182785024552, -3.9187891205494214, -7.5226295763185895, -5.237138280646338, -3.146109001450362, -5.399689448730368, -7.3027155709785045, -2.2649861788622285, -3.008079588682923, -5.377336175847948, -1.8700483320660277, -3.2225074931441435, -3.3893725923672062, -0.087186452445171, -0.7728839358002936, -1.8805203337943412, -0.06942541884873861, -0.47025684738010753, -1.0082505737153526, -1.9267285141911172, 1.4992959821207592, -3.4405735931675916, 0.7575037461003259, 3.7369896848199082, -2.3350919552965226, -0.2717777861935814, 1.4361979124242306, -5.419976512490863, 0.16389021666154804, 1.4724025009378432, -3.081371809275347, 3.6010565465247932, 3.8539725723785097, -3.529310299671536, 4.732546845157335, 0.0758457484062387, -4.344068469681252, 4.470353898253283, 0.6659253444050093, -0.3264713876079624, 3.8420273135703664, 2.285110561588507, 1.0353766656700356, 3.731160603077053, -0.5888702955900197, 0.2582082305897525, 6.334764682249709, 0.8577716397506896, 1.0099107522108364, 8.28219419243635, -0.24577266844116183, 1.5618851716781426, 10.595565874864397, -2.8535982465649963, 1.3234817511147792, 10.854674503061078, -4.306937763571577, 0.5400824033242533, 8.800758887475789, -7.035908829728528, 0.290977250967746, 9.049442994330256, -8.409097617397805, -0.49382865351749483, 6.952398377098745, -8.123826391175978, 0.7948101861193729, 11.070697503613145, -3.106051172223169, 0.012230246849149414, 6.529918259685361, -1.017422680612044, 0.13892715097269184, 1.7562352108342745, -4.80749657898814, -9.009671112753809, -4.477740939911643, -6.162331073646417, -8.394216206953224, 0.264651715285643, -10.619760354445857, -7.081805442563547, -6.365511198574747, -11.948414224184484, -6.4749503712410625, -1.6143885986931872, -13.820601242797158, 1.4795783973036636, -4.91987861785156, -10.066839218372706, 2.5272120523507327, -4.84034320304287, 3.6935784963422025, 7.52715582513972, -3.4842008918247642, 2.5756403850193723, 4.429005582014957, -3.5672799857679456, -3.4538036017229663, 12.508174631214642, -3.281128206571606, -5.700653094923477, 0.5702689012361193, -3.59811167720262, -14.5310887385627, 6.788707191670841, -1.2244744824081906, -13.324321582917193, -1.7248862393747066, -1.427764543680746, -10.055471190223667, -0.9236980403723728, -1.2490778467252008, -4.813547092665353, -2.179355921049046, -0.6195493675166772, -3.5874152605616767, -4.199978784072669, 1.7816468122642166, 5.135869819492701, -3.3732689482121403, 0.2927367917442525, 4.317141784947137, -5.268923321710861, 4.357607249344738, 2.872025840846263, 1.1555487968259308, 7.947488692956564, 0.9075006763036693, 2.1683756958344693, 12.178172368404963, -3.7369036729631504, 1.7514908561750668, 12.658258434659421, -7.5983927750737505, -0.8665732744307648, 5.257498929220719, -10.317298977897725, -0.6658513211901392, 7.019519908504977, -4.099255793255265, -0.60153250817514, 4.84842781995643], 'id': 122268016, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b3b0ef9e49d607009646518eaa33ee14ed34f0fc'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpo0iro_ak_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-659c487567-xrq9n *** at Thu Sep 12 18:30:55 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 8 Threads, 24576 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.227524885706 6.303001243872 -3.429098667675 14.003074004430 C -0.265262487102 7.202222109849 -3.410990818549 12.000000000000 N -0.717022000977 9.719052447989 -3.347177760931 14.003074004430 C -3.161419572750 10.479092632194 -3.333327136775 12.000000000000 N -5.280363094163 9.060452228547 -3.374067516190 14.003074004430 C -4.699613596206 6.592773248314 -3.436441951864 12.000000000000 C -2.299432734487 5.534321492846 -3.458897391265 12.000000000000 N -2.437424728307 2.943695636167 -3.527639807549 14.003074004430 C -4.875438372228 2.439402311338 -3.545982346834 12.000000000000 N -6.325299296960 4.585625548571 -3.492776758119 14.003074004430 C -9.085019243938 4.681235950852 -3.502424160132 12.000000000000 H -9.593860967340 6.427535491609 -4.559497402441 1.007825032230 C -10.271105539415 4.606299025639 -0.883975930197 12.000000000000 O -10.362725024725 7.026362584957 0.236936514752 15.994914619570 P -10.680423504019 7.236193229741 3.346873041721 30.973761998420 O -10.702764414770 10.077684874200 3.841367217276 15.994914619570 O -8.367130679612 5.876207618195 4.410185638051 15.994914619570 O -13.190325912198 5.927373986294 3.909602414036 15.994914619570 H -9.226925478644 3.329122983791 0.370766585237 1.007825032230 C -12.866420691821 3.535479372928 -1.464894999260 12.000000000000 O -14.430979280430 5.476146849992 -2.499016533523 15.994914619570 H -13.826526154732 2.762999306269 0.195109254505 1.007825032230 C -12.285067073357 1.609505518374 -3.529542168488 12.000000000000 C -11.705081802929 -1.007287869945 -2.484861514176 12.000000000000 O -11.188003282847 -2.658835736648 -4.528158699535 15.994914619570 P -10.493354115212 -5.612182785025 -3.918789120549 30.973761998420 O -7.522629576319 -5.237138280646 -3.146109001450 15.994914619570 P -5.399689448730 -7.302715570979 -2.264986178862 30.973761998420 O -3.008079588683 -5.377336175848 -1.870048332066 15.994914619570 C -3.222507493144 -3.389372592367 -0.087186452445 12.000000000000 C -0.772883935800 -1.880520333794 -0.069425418849 12.000000000000 H -0.470256847380 -1.008250573715 -1.926728514191 1.007825032230 C 1.499295982121 -3.440573593168 0.757503746100 12.000000000000 O 3.736989684820 -2.335091955297 -0.271777786194 15.994914619570 H 1.436197912424 -5.419976512491 0.163890216662 1.007825032230 C 1.472402500938 -3.081371809275 3.601056546525 12.000000000000 O 3.853972572379 -3.529310299672 4.732546845157 15.994914619570 H 0.075845748406 -4.344068469681 4.470353898253 1.007825032230 C 0.665925344405 -0.326471387608 3.842027313570 12.000000000000 H 2.285110561589 1.035376665670 3.731160603077 1.007825032230 N -0.588870295590 0.258208230590 6.334764682250 14.003074004430 C 0.857771639751 1.009910752211 8.282194192436 12.000000000000 C -0.245772668441 1.561885171678 10.595565874864 12.000000000000 C -2.853598246565 1.323481751115 10.854674503061 12.000000000000 C -4.306937763572 0.540082403324 8.800758887476 12.000000000000 C -7.035908829729 0.290977250968 9.049442994330 12.000000000000 N -8.409097617398 -0.493828653517 6.952398377099 14.003074004430 O -8.123826391176 0.794810186119 11.070697503613 15.994914619570 C -3.106051172223 0.012230246849 6.529918259685 12.000000000000 O -1.017422680612 0.138927150973 1.756235210834 15.994914619570 O -4.807496578988 -9.009671112754 -4.477740939912 15.994914619570 O -6.162331073646 -8.394216206953 0.264651715286 15.994914619570 O -10.619760354446 -7.081805442564 -6.365511198575 15.994914619570 O -11.948414224184 -6.474950371241 -1.614388598693 15.994914619570 H -13.820601242797 1.479578397304 -4.919878617852 1.007825032230 O -10.066839218373 2.527212052351 -4.840343203043 15.994914619570 H 3.693578496342 7.527155825140 -3.484200891825 1.007825032230 H 2.575640385019 4.429005582015 -3.567279985768 1.007825032230 H -3.453803601723 12.508174631215 -3.281128206572 1.007825032230 H -5.700653094923 0.570268901236 -3.598111677203 1.007825032230 H -14.531088738563 6.788707191671 -1.224474482408 1.007825032230 H -13.324321582917 -1.724886239375 -1.427764543681 1.007825032230 H -10.055471190224 -0.923698040372 -1.249077846725 1.007825032230 H -4.813547092665 -2.179355921049 -0.619549367517 1.007825032230 H -3.587415260562 -4.199978784073 1.781646812264 1.007825032230 H 5.135869819493 -3.373268948212 0.292736791744 1.007825032230 H 4.317141784947 -5.268923321711 4.357607249345 1.007825032230 H 2.872025840846 1.155548796826 7.947488692957 1.007825032230 H 0.907500676304 2.168375695834 12.178172368405 1.007825032230 H -3.736903672963 1.751490856175 12.658258434659 1.007825032230 H -7.598392775074 -0.866573274431 5.257498929221 1.007825032230 H -10.317298977898 -0.665851321190 7.019519908505 1.007825032230 H -4.099255793255 -0.601532508175 4.848427819956 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00164 B = 0.00101 C = 0.00091 [cm^-1] Rotational constants: A = 49.21363 B = 30.30426 C = 27.41600 [MHz] Nuclear repulsion = 7729.797014141512591 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1467750 Total Blocks = 10015 Max Points = 256 Max Functions = 441 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 10.494 GiB; user supplied 10.494 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 10745 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 40.2022 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 5.316 [GiB]. Minimum eigenvalue in the overlap matrix is 8.1182514943E-04. Reciprocal condition number of the overlap matrix is 1.1425474730E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.77542923541205 -3.50178e+03 0.00000e+00 @DF-RKS iter 1: -3498.76848415887343 3.00695e+00 3.57801e-03 ADIIS/DIIS @DF-RKS iter 2: -3455.66395830066313 4.31045e+01 8.13028e-03 ADIIS/DIIS @DF-RKS iter 3: -3418.80126872001347 3.68627e+01 1.02772e-02 ADIIS/DIIS @DF-RKS iter 4: -3501.13856230089277 -8.23373e+01 1.70751e-03 ADIIS/DIIS @DF-RKS iter 5: -3501.72569125966947 -5.87129e-01 9.64893e-04 ADIIS/DIIS @DF-RKS iter 6: -3501.93249554219574 -2.06804e-01 4.71664e-04 ADIIS/DIIS @DF-RKS iter 7: -3501.47315515198170 4.59340e-01 9.85245e-04 ADIIS/DIIS @DF-RKS iter 8: -3501.95023631295680 -4.77081e-01 4.26397e-04 ADIIS/DIIS @DF-RKS iter 9: -3501.54869880718024 4.01538e-01 8.43890e-04 ADIIS/DIIS @DF-RKS iter 10: -3501.57203662958591 -2.33378e-02 8.05363e-04 ADIIS/DIIS @DF-RKS iter 11: -3501.97811437318569 -4.06078e-01 2.87898e-04 ADIIS/DIIS @DF-RKS iter 12: -3501.98823303052177 -1.01187e-02 2.72020e-04 ADIIS/DIIS @DF-RKS iter 13: -3501.99926732535914 -1.10343e-02 2.48942e-04 ADIIS/DIIS @DF-RKS iter 14: -3501.98920858237489 1.00587e-02 2.81397e-04 ADIIS/DIIS @DF-RKS iter 15: -3502.02620815438286 -3.69996e-02 1.62351e-04 ADIIS/DIIS @DF-RKS iter 16: -3501.70262808480766 3.23580e-01 7.68755e-04 ADIIS/DIIS @DF-RKS iter 17: -3501.81115949654850 -1.08531e-01 6.73964e-04 ADIIS/DIIS @DF-RKS iter 18: -3501.77452168015725 3.66378e-02 7.13570e-04 ADIIS/DIIS @DF-RKS iter 19: -3501.76186351250635 1.26582e-02 7.25643e-04 ADIIS/DIIS @DF-RKS iter 20: -3501.76655027625839 -4.68676e-03 7.21154e-04 ADIIS/DIIS @DF-RKS iter 21: -3501.78660818447133 -2.00579e-02 7.01618e-04 ADIIS/DIIS @DF-RKS iter 22: -3501.78528797754007 1.32021e-03 7.03053e-04 ADIIS/DIIS @DF-RKS iter 23: -3501.85712336480037 -7.18354e-02 6.16735e-04 ADIIS/DIIS @DF-RKS iter 24: -3502.03545810969854 -1.78335e-01 1.21524e-04 ADIIS/DIIS @DF-RKS iter 25: -3502.03052906181483 4.92905e-03 1.53731e-04 ADIIS/DIIS @DF-RKS iter 26: -3502.04022291425690 -9.69385e-03 4.42617e-05 DIIS @DF-RKS iter 27: -3502.04100126702315 -7.78353e-04 2.09294e-05 DIIS @DF-RKS iter 28: -3502.04050320293436 4.98064e-04 3.72191e-05 DIIS @DF-RKS iter 29: -3502.04111864090373 -6.15438e-04 1.13116e-05 DIIS @DF-RKS iter 30: -3502.04117246160104 -5.38207e-05 3.90293e-06 DIIS @DF-RKS iter 31: -3502.04117925213814 -6.79054e-06 1.39340e-06 DIIS @DF-RKS iter 32: -3502.04118027839513 -1.02626e-06 4.35638e-07 DIIS @DF-RKS iter 33: -3502.04118059505117 -3.16656e-07 1.22352e-07 DIIS @DF-RKS iter 34: -3502.04118084788024 -2.52829e-07 1.32104e-07 DIIS @DF-RKS iter 35: -3502.04118111496837 -2.67088e-07 1.62028e-07 DIIS @DF-RKS iter 36: -3502.04118117464259 -5.96742e-08 9.32876e-08 DIIS @DF-RKS iter 37: -3502.04118135474801 -1.80105e-07 9.68383e-08 DIIS @DF-RKS iter 38: -3502.04118138326430 -2.85163e-08 9.34975e-08 DIIS @DF-RKS iter 39: -3502.04118088681571 4.96449e-07 1.50968e-07 DIIS @DF-RKS iter 40: -3502.04118051540536 3.71410e-07 1.18995e-07 DIIS @DF-RKS iter 41: -3502.04118189308883 -1.37768e-06 1.57693e-07 DIIS @DF-RKS iter 42: -3502.04118016887060 1.72422e-06 1.79799e-07 DIIS @DF-RKS iter 43: -3502.04111556047519 6.46084e-05 1.14052e-05 DIIS @DF-RKS iter 44: -3502.04117351334162 -5.79529e-05 3.32940e-06 DIIS @DF-RKS iter 45: -3502.04118049622548 -6.98288e-06 1.95093e-07 DIIS @DF-RKS iter 46: -3502.04117915889856 1.33733e-06 4.75601e-07 DIIS @DF-RKS iter 47: -3502.04117807749299 1.08141e-06 1.04494e-06 DIIS @DF-RKS iter 48: -3502.04117866494926 -5.87456e-07 7.42927e-07 DIIS @DF-RKS iter 49: -3502.04117880095191 -1.36003e-07 7.04776e-07 DIIS @DF-RKS iter 50: -3502.04117896743264 -1.66481e-07 5.92286e-07 DIIS @DF-RKS iter 51: -3502.04117871853032 2.48902e-07 7.39129e-07 DIIS @DF-RKS iter 52: -3502.04117982275557 -1.10423e-06 2.07525e-07 DIIS @DF-RKS iter 53: -3502.04117970512334 1.17632e-07 1.47638e-07 DIIS @DF-RKS iter 54: -3502.04118018955751 -4.84434e-07 4.62117e-07 DIIS @DF-RKS iter 55: -3502.04117906837791 1.12118e-06 1.76445e-07 DIIS @DF-RKS iter 56: -3502.04117971073583 -6.42358e-07 8.17123e-08 DIIS @DF-RKS iter 57: -3502.04117887835582 8.32380e-07 2.96026e-07 DIIS @DF-RKS iter 58: -3502.04117790379405 9.74562e-07 6.27596e-07 DIIS @DF-RKS iter 59: -3502.04117756106916 3.42725e-07 8.05998e-07 DIIS @DF-RKS iter 60: -3502.04117779092667 -2.29858e-07 3.66425e-07 DIIS @DF-RKS iter 61: -3502.04117697635911 8.14568e-07 9.40449e-07 DIIS @DF-RKS iter 62: -3502.04117805106853 -1.07471e-06 3.65899e-07 DIIS @DF-RKS iter 63: -3502.04117899927587 -9.48207e-07 3.23575e-07 DIIS @DF-RKS iter 64: -3502.04117920262070 -2.03345e-07 5.55912e-07 DIIS @DF-RKS iter 65: -3502.04118026504966 -1.06243e-06 1.20006e-06 DIIS @DF-RKS iter 66: -3502.04118066438832 -3.99339e-07 1.51650e-06 DIIS @DF-RKS iter 67: -3502.04117994275020 7.21638e-07 8.67635e-07 DIIS @DF-RKS iter 68: -3502.04117984699405 9.57561e-08 8.30540e-07 DIIS @DF-RKS iter 69: -3502.04117938670242 4.60292e-07 6.04204e-07 DIIS @DF-RKS iter 70: -3502.04117875829797 6.28404e-07 3.92452e-07 DIIS @DF-RKS iter 71: -3502.04117820017655 5.58121e-07 4.02157e-07 DIIS @DF-RKS iter 72: -3502.04117753581204 6.64365e-07 7.01595e-07 DIIS @DF-RKS iter 73: -3502.04117726774030 2.68072e-07 8.92505e-07 DIIS @DF-RKS iter 74: -3502.04117697340007 2.94340e-07 1.09043e-06 DIIS @DF-RKS iter 75: -3502.04117560326358 1.37014e-06 1.70843e-06 DIIS @DF-RKS iter 76: -3502.04117670559799 -1.10233e-06 1.21721e-06 DIIS @DF-RKS iter 77: -3502.04117735281125 -6.47213e-07 8.21788e-07 DIIS @DF-RKS iter 78: -3502.04117841112748 -1.05832e-06 3.41268e-07 DIIS @DF-RKS iter 79: -3502.04117911863204 -7.07505e-07 4.63071e-07 DIIS @DF-RKS iter 80: -3502.04117923100466 -1.12373e-07 4.90145e-07 DIIS @DF-RKS iter 81: -3502.04117934309443 -1.12090e-07 5.06917e-07 DIIS @DF-RKS iter 82: -3502.04117886127688 4.81818e-07 3.62884e-07 DIIS @DF-RKS iter 83: -3502.04117826977335 5.91504e-07 2.97745e-07 DIIS @DF-RKS iter 84: -3502.04117792675561 3.43018e-07 3.86134e-07 DIIS @DF-RKS iter 85: -3502.04117780132310 1.25433e-07 4.46675e-07 DIIS @DF-RKS iter 86: -3502.04117721701004 5.84313e-07 8.49172e-07 DIIS @DF-RKS iter 87: -3502.04117744873156 -2.31722e-07 7.00821e-07 DIIS @DF-RKS iter 88: -3502.04117766030095 -2.11569e-07 5.43268e-07 DIIS @DF-RKS iter 89: -3502.04117811878268 -4.58482e-07 3.23625e-07 DIIS @DF-RKS iter 90: -3502.04117811750530 1.27739e-09 3.21966e-07 DIIS @DF-RKS iter 91: -3502.04117809999161 1.75137e-08 3.29952e-07 DIIS @DF-RKS iter 92: -3502.04117839962919 -2.99638e-07 3.00849e-07 DIIS @DF-RKS iter 93: -3502.04117841952802 -1.98988e-08 3.00983e-07 DIIS @DF-RKS iter 94: -3502.04117837205831 4.74697e-08 3.00533e-07 DIIS @DF-RKS iter 95: -3502.04117802476640 3.47292e-07 3.62774e-07 DIIS @DF-RKS iter 96: -3502.04117808711817 -6.23518e-08 3.43262e-07 DIIS @DF-RKS iter 97: -3502.04117804155203 4.55661e-08 3.68138e-07 DIIS @DF-RKS iter 98: -3502.04117762983878 4.11713e-07 4.97532e-07 DIIS @DF-RKS iter 99: -3502.04117713438927 4.95450e-07 7.20000e-07 DIIS @DF-RKS iter 100: -3502.04117958740972 -2.45302e-06 1.01973e-06 DIIS @DF-RKS iter 101: -3502.04117997730009 -3.89890e-07 1.25730e-06 DIIS @DF-RKS iter 102: -3502.04117799643973 1.98086e-06 5.14046e-07 DIIS @DF-RKS iter 103: -3502.04117808935325 -9.29135e-08 5.78221e-07 DIIS @DF-RKS iter 104: -3502.04117827200662 -1.82653e-07 6.37810e-07 DIIS @DF-RKS iter 105: -3502.04117849359363 -2.21587e-07 8.75472e-07 DIIS @DF-RKS iter 106: -3502.04117849591967 -2.32603e-09 9.25913e-07 DIIS @DF-RKS iter 107: -3502.04117831109215 1.84828e-07 8.73997e-07 DIIS @DF-RKS iter 108: -3502.04117829728648 1.38057e-08 9.10085e-07 DIIS @DF-RKS iter 109: -3502.04117837823105 -8.09446e-08 6.91804e-07 DIIS @DF-RKS iter 110: -3502.04117778000727 5.98224e-07 3.25373e-08 DIIS @DF-RKS iter 111: -3502.04117657403276 1.20597e-06 8.90483e-07 DIIS @DF-RKS iter 112: -3502.04117809827085 -1.52424e-06 4.10780e-07 DIIS @DF-RKS iter 113: -3502.04117894830733 -8.50036e-07 9.15354e-07 DIIS @DF-RKS iter 114: -3502.04117768123751 1.26707e-06 3.72545e-07 DIIS @DF-RKS iter 115: -3502.04117769277855 -1.15410e-08 4.04168e-07 DIIS @DF-RKS iter 116: -3502.04117792564421 -2.32866e-07 3.18396e-07 DIIS @DF-RKS iter 117: -3502.04117787518999 5.04542e-08 3.42605e-07 DIIS @DF-RKS iter 118: -3502.04117792541410 -5.02241e-08 3.20371e-07 DIIS @DF-RKS iter 119: -3502.04117797153640 -4.61223e-08 3.20971e-07 DIIS @DF-RKS iter 120: -3502.04117798666357 -1.51272e-08 2.94762e-07 DIIS @DF-RKS iter 121: -3502.04117802898008 -4.23165e-08 2.97187e-07 DIIS @DF-RKS iter 122: -3502.04117650589569 1.52308e-06 9.48264e-07 DIIS @DF-RKS iter 123: -3502.04117785834478 -1.35245e-06 2.84412e-07 DIIS @DF-RKS iter 124: -3502.04117852258014 -6.64235e-07 3.51926e-07 DIIS @DF-RKS iter 125: -3502.04117810097114 4.21609e-07 2.88714e-07 DIIS @DF-RKS iter 126: -3502.04117822597527 -1.25004e-07 3.01123e-07 DIIS @DF-RKS iter 127: -3502.04117789419479 3.31780e-07 3.32224e-07 DIIS @DF-RKS iter 128: -3502.04117790500322 -1.08084e-08 3.29648e-07 DIIS @DF-RKS iter 129: -3502.04117796658556 -6.15823e-08 3.13982e-07 DIIS @DF-RKS iter 130: -3502.04117793645491 3.01306e-08 3.20894e-07 DIIS @DF-RKS iter 131: -3502.04117798840616 -5.19512e-08 3.04985e-07 DIIS @DF-RKS iter 132: -3502.04117841718380 -4.28778e-07 3.56271e-07 DIIS @DF-RKS iter 133: -3502.04117745906979 9.58114e-07 5.92879e-07 DIIS @DF-RKS iter 134: -3502.04117750603382 -4.69640e-08 6.12585e-07 DIIS @DF-RKS iter 135: -3502.04117788141639 -3.75383e-07 2.24368e-07 DIIS @DF-RKS iter 136: -3502.04117762918349 2.52233e-07 3.25422e-07 DIIS @DF-RKS iter 137: -3502.04117767805428 -4.88708e-08 3.00947e-07 DIIS @DF-RKS iter 138: -3502.04117744508903 2.32965e-07 4.01558e-07 DIIS @DF-RKS iter 139: -3502.04117747978034 -3.46913e-08 3.75647e-07 DIIS @DF-RKS iter 140: -3502.04117751570448 -3.59241e-08 3.61067e-07 DIIS @DF-RKS iter 141: -3502.04117765887622 -1.43172e-07 2.85911e-07 DIIS @DF-RKS iter 142: -3502.04117754681374 1.12062e-07 2.80518e-07 DIIS @DF-RKS iter 143: -3502.04117809809668 -5.51283e-07 1.70164e-07 DIIS @DF-RKS iter 144: -3502.04117810550952 -7.41284e-09 1.75607e-07 DIIS @DF-RKS iter 145: -3502.04117818469240 -7.91829e-08 2.05614e-07 DIIS @DF-RKS iter 146: -3502.04117826734364 -8.26512e-08 2.32443e-07 DIIS @DF-RKS iter 147: -3502.04117696561480 1.30173e-06 5.08306e-07 DIIS @DF-RKS iter 148: -3502.04117721897637 -2.53362e-07 4.25767e-07 DIIS @DF-RKS iter 149: -3502.04117792140869 -7.02432e-07 1.84388e-07 DIIS @DF-RKS iter 150: -3502.04117824164769 -3.20239e-07 2.48895e-07 DIIS @DF-RKS iter 151: -3502.04117884208472 -6.00437e-07 5.37576e-07 DIIS @DF-RKS iter 152: -3502.04117893822649 -9.61418e-08 5.79726e-07 DIIS @DF-RKS iter 153: -3502.04117898498998 -4.67635e-08 6.09920e-07 DIIS @DF-RKS iter 154: -3502.04117921325815 -2.28268e-07 7.93293e-07 DIIS @DF-RKS iter 155: -3502.04117891206533 3.01193e-07 6.10240e-07 DIIS @DF-RKS iter 156: -3502.04117811373271 7.98333e-07 3.04793e-07 DIIS @DF-RKS iter 157: -3502.04117818240866 -6.86759e-08 3.85175e-07 DIIS @DF-RKS iter 158: -3502.04117722198953 9.60419e-07 6.99465e-07 DIIS @DF-RKS iter 159: -3502.04117764803914 -4.26050e-07 4.52956e-07 DIIS @DF-RKS iter 160: -3502.04117783653237 -1.88493e-07 3.66722e-07 DIIS @DF-RKS iter 161: -3502.04117790680903 -7.02767e-08 3.49668e-07 DIIS @DF-RKS iter 162: -3502.04117786657935 4.02297e-08 3.62474e-07 DIIS @DF-RKS iter 163: -3502.04117785963217 6.94718e-09 3.62250e-07 DIIS @DF-RKS iter 164: -3502.04117787605082 -1.64187e-08 3.50415e-07 DIIS @DF-RKS iter 165: -3502.04117796773107 -9.16802e-08 3.19604e-07 DIIS @DF-RKS iter 166: -3502.04117847945736 -5.11726e-07 3.76983e-07 DIIS @DF-RKS iter 167: -3502.04117837481772 1.04640e-07 3.54645e-07 DIIS @DF-RKS iter 168: -3502.04117801327811 3.61540e-07 3.30783e-07 DIIS @DF-RKS iter 169: -3502.04117762153192 3.91746e-07 4.82882e-07 DIIS @DF-RKS iter 170: -3502.04117778915543 -1.67624e-07 3.86439e-07 DIIS @DF-RKS iter 171: -3502.04117776284329 2.63121e-08 3.96163e-07 DIIS @DF-RKS iter 172: -3502.04117776877183 -5.92854e-09 3.90155e-07 DIIS @DF-RKS iter 173: -3502.04117773446615 3.43057e-08 3.93975e-07 DIIS @DF-RKS iter 174: -3502.04117770875291 2.57132e-08 4.01842e-07 DIIS @DF-RKS iter 175: -3502.04117769608820 1.26647e-08 4.13697e-07 DIIS @DF-RKS iter 176: -3502.04117775407894 -5.79907e-08 3.45833e-07 DIIS @DF-RKS iter 177: -3502.04117796062656 -2.06548e-07 2.28031e-07 DIIS @DF-RKS iter 178: -3502.04117829720781 -3.36581e-07 2.05316e-07 DIIS @DF-RKS iter 179: -3502.04117819115345 1.06054e-07 1.98138e-07 DIIS @DF-RKS iter 180: -3502.04117934701344 -1.15586e-06 7.28347e-07 DIIS @DF-RKS iter 181: -3502.04118024439958 -8.97386e-07 1.36243e-06 DIIS @DF-RKS iter 182: -3502.04117784075243 2.40365e-06 3.56376e-07 DIIS @DF-RKS iter 183: -3502.04117738536979 4.55383e-07 5.97961e-07 DIIS @DF-RKS iter 184: -3502.04117662870203 7.56668e-07 9.93978e-07 DIIS @DF-RKS iter 185: -3502.04117746847714 -8.39775e-07 5.51097e-07 DIIS @DF-RKS iter 186: -3502.04117755592051 -8.74434e-08 4.83840e-07 DIIS @DF-RKS iter 187: -3502.04117789737074 -3.41450e-07 2.92979e-07 DIIS @DF-RKS iter 188: -3502.04117789118163 6.18911e-09 3.00188e-07 DIIS @DF-RKS iter 189: -3502.04117790704549 -1.58639e-08 2.96888e-07 DIIS @DF-RKS iter 190: -3502.04117790377950 3.26600e-09 2.99672e-07 DIIS @DF-RKS iter 191: -3502.04117784922164 5.45579e-08 3.18565e-07 DIIS @DF-RKS iter 192: -3502.04117828494918 -4.35728e-07 2.72264e-07 DIIS @DF-RKS iter 193: -3502.04117836910973 -8.41605e-08 2.80089e-07 DIIS @DF-RKS iter 194: -3502.04117843061567 -6.15059e-08 2.90714e-07 DIIS @DF-RKS iter 195: -3502.04117815007567 2.80540e-07 2.95412e-07 DIIS @DF-RKS iter 196: -3502.04117787654195 2.73534e-07 3.65494e-07 DIIS @DF-RKS iter 197: -3502.04117783736638 3.91756e-08 3.53625e-07 DIIS @DF-RKS iter 198: -3502.04117766049467 1.76872e-07 4.91119e-07 DIIS @DF-RKS iter 199: -3502.04117770140510 -4.09104e-08 4.96361e-07 DIIS @DF-RKS iter 200: -3502.04117748132330 2.20082e-07 5.05881e-07 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176050} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 15 September 2024 04:45PM Process ID: 282 Host: openff-qca-qm-jw-phos-659c487567-2qtrm PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.7177690828713406, 3.798958973494698, -9.302319406297052, 0.4957478807995852, 5.04167944124923, -8.757801589843186, 0.33314296908554974, 7.5186502512955435, -9.272992003622042, -1.8998430925220695, 8.668118342760055, -8.75358911651989, -3.998420261705856, 7.682064773019162, -7.776972528709501, -3.75635952173637, 5.209260986723967, -7.245651523176233, -1.5704516289136838, 3.7627840197886626, -7.705117683655521, -1.9243156981468474, 1.2630127229034875, -7.017808520395043, -4.275214552326344, 1.2105139595299041, -6.149811272333814, -5.464418440286579, 3.524638730674794, -6.23209403756815, -8.091055275550369, 3.947301352682276, -5.4102129034768485, -8.878316383341192, 5.449700907137869, -6.5927284368690655, -8.44595980392384, 4.668279324036211, -2.616554776720134, -8.31204451663685, 7.289825815551237, -2.372078774864894, -8.160447365401877, 8.536535413528238, 0.6528851399368403, -7.917678343799296, 11.365318252824816, 0.13839896656376072, -5.8723072902146445, 7.2613544148264095, 1.8788165430500299, -10.726894010896924, 7.732066008578779, 1.7734804338995867, -7.066596237323759, 3.681472476384276, -1.4156414166681337, -11.095964099846233, 3.524123770114433, -2.1238222747092705, -12.982943010442074, 5.194201293652831, -3.110395285730432, -11.433636402185632, 3.232225903410099, -0.10663495660917933, -11.04986931219328, 1.101360223066659, -3.6884033672676284, -10.206327002365823, -1.2589023133694883, -2.251805146958123, -10.19309696339942, -3.304539529479882, -3.9866453946511338, -9.771951096073712, -6.285489437345222, -3.0297300359823027, -6.868547268705464, -5.8038900245476395, -1.7319237641013971, -4.690800558706514, -7.585674232693087, -0.5513299246408963, -2.7743868752467287, -5.27587380304738, 0.4809308220411158, -1.8109082691992593, -3.6736271316809206, -1.4033719776055615, 0.48327272053554526, -2.337842972606445, -0.32395356834396233, 0.05335233262626785, -1.2937194899552544, 1.398785661955191, 1.8270466488725585, -0.6661531037035344, -2.2380642988667057, 3.3133184994647737, 1.1487392880942857, -0.8827592908007551, 0.47991293319245565, 0.26129456880839375, -3.508629872273609, 3.513195431815217, -2.5922056661407598, -3.5871780216730986, 5.686991395726141, -1.5998127826930624, -4.852346341553228, 2.3603814070036315, -3.6948753222090063, -4.909365088867543, 4.314125417298281, -4.321074095610109, -1.3936703256570655, 6.068903715399348, -3.634511078404573, -0.5292669098412616, 4.831470924695416, -6.9474161329323065, -2.2604804628850195, 7.308695177590049, -7.453835250938236, -2.90404462338946, 8.00148623082724, -9.822149197327944, -3.7333095219726684, 6.169969356022537, -11.711547403902793, -3.9674053708203476, --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-24 12:04 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	217	73	0	28	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	18998	155	8	111	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 27 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175802, 137175805, 137175807, 137175835, 137175836, 137175839, 137175840, 137175959, 137176016, 137176020, 137176023, 137176026, 137176028, 137176057, 137176058, 137176060, 137176076, 137176077, 137176079, 137176098, 137176100, 137176125, 137176143, 137176144, 137176145, 137176147, 137176150} ------------------------------------- ------------------------------------- count : 13 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175764, 137190303, 137230744, 137706489, 137868191, 137937470, 138252264, 138261902, 138306029, 138306030, 138332179, 138334340, 138430408} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 24 September 2024 09:50AM Process ID: 768 Host: openff-qca-qm-jw-phos-dc7495cbc-jx6bw PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.647316073909158, -9.063503390681328, -0.18351575777722662, -6.238664089991951, -8.621955144105469, 0.6698158559226031, -4.469182336033383, -10.458543214928392, 0.5526360600782161, -2.1241654010979847, -9.879463451398813, 1.4065341251915353, -1.2844397961985865, -7.71763545936524, 2.391830092881082, -3.104063248376145, -5.922965501333555, 2.496682658497777, -5.604212355057472, -6.23996904341242, 1.6481224408530117, -6.993993729688668, -4.065874786646734, 1.9703089550608726, -5.386416544037198, -2.4490905766931474, 3.0168240435761904, -3.007602315426881, -3.4998360754516598, 3.412046091979284, -0.7223216234070267, -2.178283361634939, 4.399507831930663, 0.3028521018339582, -3.544505310271545, 5.56865801197305, 1.006717388802705, -1.1975995008214828, 2.2883734629173254, 2.7200626544914246, -3.032333036649333, 1.322186306306928, -0.22669157089234881, -0.5051879055141562, 0.7582191598129158, 2.2846066773315883, 1.0521243031952676, 3.657681762802912, 4.1063380925837425, 0.1265878778558624, 5.320804133429179, 6.952605597283699, 2.060465977127152, 5.731657735476495, 8.703702869206547, 0.13950262251957382, 7.023620459926599, 6.0045935567527655, 4.253988936405662, 7.388899925451992, 7.606119897594484, 2.784354718164634, 2.981717769599016, 3.1253267999861363, 2.392399089048502, 2.311167321798837, -0.05249651231343249, 2.1545234491722707, 5.055175834630448, -1.7409442951891945, 3.9182245758885457, 3.4991850368656747, -3.8966083663874946, 4.674552573866849, 4.9454859863420335, -6.253509295625673, 6.1356179926648515, 3.4089460736157555, -8.329275148114458, 3.7297381967677246, 3.545879357017425, -11.420793367894785, 3.3674278518528666, 3.908248685459688, -11.307078347510373, 0.23335089731575306, 4.502153852269057, -10.42625128345202, -0.43679258038074437, 6.940434525179106, -12.786095201012007, 3.6064202921614643, 1.419891167948933, -12.411562433141901, 4.6356076207419346, 6.26795414948776, -5.454680308175627, 6.452203188673516, 0.6858738010245519, -7.127172346434028, 8.320080002171624, 4.990094359190005, 0.5822815912839207, 3.0354360443099093, 6.80419118209765, -1.5680972264061335, -0.08665939250326166, 5.764974289757235, -9.1336796266615, -10.869509730248076, -0.5365923993833944, -9.969714100008947, -7.717258185724877, 0.1198424937418375, -0.7424863302268676, -11.404801781782433, 1.2692757707213214, -5.830119575014373, -0.5132286456698953, 3.5257159992061315, 1.822273916183324, -4.630756551812371, 1.2336307010154297, -2.3567477870608693, 2.9841267326998318, 1.752412322619218, -0.6266609182799135, 5.578635889482851, 2.9557034762674594, -10.464277816855164, -2.5106554441817996, 7.062898718938449, -11.622616836969168, 0.3959794531806863, 8.422101814617285, -8.48125984964506, 0.21287846121904397, 7.271393672904718], 'id': 122268029, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpucjdkh0l_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-jx6bw *** at Tue Sep 24 09:50:35 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.647316073909 -9.063503390681 -0.183515757777 14.003074004430 C -6.238664089992 -8.621955144105 0.669815855923 12.000000000000 N -4.469182336033 -10.458543214928 0.552636060078 14.003074004430 C -2.124165401098 -9.879463451399 1.406534125192 12.000000000000 N -1.284439796199 -7.717635459365 2.391830092881 14.003074004430 C -3.104063248376 -5.922965501334 2.496682658498 12.000000000000 C -5.604212355057 -6.239969043412 1.648122440853 12.000000000000 N -6.993993729689 -4.065874786647 1.970308955061 14.003074004430 C -5.386416544037 -2.449090576693 3.016824043576 12.000000000000 N -3.007602315427 -3.499836075452 3.412046091979 14.003074004430 C -0.722321623407 -2.178283361635 4.399507831931 12.000000000000 H 0.302852101834 -3.544505310272 5.568658011973 1.007825032230 C 1.006717388803 -1.197599500821 2.288373462917 12.000000000000 O 2.720062654491 -3.032333036649 1.322186306307 15.994914619570 H -0.226691570892 -0.505187905514 0.758219159813 1.007825032230 C 2.284606677332 1.052124303195 3.657681762803 12.000000000000 O 4.106338092584 0.126587877856 5.320804133429 15.994914619570 P 6.952605597284 2.060465977127 5.731657735476 30.973761998420 O 8.703702869207 0.139502622520 7.023620459927 15.994914619570 O 6.004593556753 4.253988936406 7.388899925452 15.994914619570 O 7.606119897594 2.784354718165 2.981717769599 15.994914619570 H 3.125326799986 2.392399089049 2.311167321799 1.007825032230 C -0.052496512313 2.154523449172 5.055175834630 12.000000000000 C -1.740944295189 3.918224575889 3.499185036866 12.000000000000 O -3.896608366387 4.674552573867 4.945485986342 15.994914619570 P -6.253509295626 6.135617992665 3.408946073616 30.973761998420 O -8.329275148114 3.729738196768 3.545879357017 15.994914619570 P -11.420793367895 3.367427851853 3.908248685460 30.973761998420 O -11.307078347510 0.233350897316 4.502153852269 15.994914619570 C -10.426251283452 -0.436792580381 6.940434525179 12.000000000000 O -12.786095201012 3.606420292161 1.419891167949 15.994914619570 O -12.411562433142 4.635607620742 6.267954149488 15.994914619570 O -5.454680308176 6.452203188674 0.685873801025 15.994914619570 O -7.127172346434 8.320080002172 4.990094359190 15.994914619570 H 0.582281591284 3.035436044310 6.804191182098 1.007825032230 O -1.568097226406 -0.086659392503 5.764974289757 15.994914619570 H -9.133679626662 -10.869509730248 -0.536592399383 1.007825032230 H -9.969714100009 -7.717258185725 0.119842493742 1.007825032230 H -0.742486330227 -11.404801781782 1.269275770721 1.007825032230 H -5.830119575014 -0.513228645670 3.525715999206 1.007825032230 H 1.822273916183 -4.630756551812 1.233630701015 1.007825032230 H -2.356747787061 2.984126732700 1.752412322619 1.007825032230 H -0.626660918280 5.578635889483 2.955703476267 1.007825032230 H -10.464277816855 -2.510655444182 7.062898718938 1.007825032230 H -11.622616836969 0.395979453181 8.422101814617 1.007825032230 H -8.481259849645 0.212878461219 7.271393672905 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00293 B = 0.00181 C = 0.00150 [cm^-1] Rotational constants: A = 87.91970 B = 54.30353 C = 45.03715 [MHz] Nuclear repulsion = 4155.375764681667533 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of Cartesian functions: 520 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 937827 Total Blocks = 6561 Max Points = 256 Max Functions = 317 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 3.477 GiB; user supplied 18.538 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 18982 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.8812 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 923 Number of basis functions: 2847 Number of Cartesian functions: 3398 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 5.462 [GiB]. Minimum eigenvalue in the overlap matrix is 8.6966083445E-04. Reciprocal condition number of the overlap matrix is 1.2293699427E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 488 488 ------------------------- Total 488 488 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2702.94355771438723 -2.70294e+03 0.00000e+00 @DF-RKS iter 1: -2701.21631042053104 1.72725e+00 4.76663e-03 DIIS/ADIIS @DF-RKS iter 2: -2683.95719986531003 1.72591e+01 9.01611e-03 DIIS/ADIIS @DF-RKS iter 3: -2658.55705875718104 2.54001e+01 1.11136e-02 DIIS/ADIIS @DF-RKS iter 4: -2703.22626713448972 -4.46692e+01 1.90465e-03 DIIS/ADIIS @DF-RKS iter 5: -2703.51087127756136 -2.84604e-01 1.07381e-03 DIIS/ADIIS @DF-RKS iter 6: -2703.61754907229351 -1.06678e-01 6.43497e-04 DIIS/ADIIS @DF-RKS iter 7: -2703.65530569574730 -3.77566e-02 4.40000e-04 DIIS/ADIIS @DF-RKS iter 8: -2703.67895682346398 -2.36511e-02 1.44468e-04 DIIS/ADIIS @DF-RKS iter 9: -2703.68082436300301 -1.86754e-03 6.79179e-05 DIIS @DF-RKS iter 10: -2703.68133868443556 -5.14321e-04 2.29291e-05 DIIS @DF-RKS iter 11: -2703.68139248085527 -5.37964e-05 6.47803e-06 DIIS @DF-RKS iter 12: -2703.68139662293152 -4.14208e-06 2.64763e-06 DIIS @DF-RKS iter 13: -2703.68139754421145 -9.21280e-07 8.51094e-07 DIIS @DF-RKS iter 14: -2703.68139789152247 -3.47311e-07 3.47456e-07 DIIS @DF-RKS iter 15: -2703.68139821554769 -3.24025e-07 1.89912e-07 DIIS @DF-RKS iter 16: -2703.68139854032233 -3.24775e-07 1.93518e-07 DIIS @DF-RKS iter 17: -2703.68139881898242 -2.78660e-07 1.95932e-07 DIIS @DF-RKS iter 18: -2703.68139871558151 1.03401e-07 1.90020e-07 DIIS @DF-RKS iter 19: -2703.68139800413337 7.11448e-07 1.84604e-07 DIIS @DF-RKS iter 20: -2703.68139626747870 1.73665e-06 4.97225e-07 DIIS @DF-RKS iter 21: -2703.68139649499381 -2.27515e-07 4.31108e-07 DIIS @DF-RKS iter 22: -2703.68139529858354 1.19641e-06 1.12028e-06 DIIS @DF-RKS iter 23: -2703.68139539860158 -1.00018e-07 1.00749e-06 DIIS @DF-RKS iter 24: -2703.68139575234636 -3.53745e-07 6.49606e-07 DIIS @DF-RKS iter 25: -2703.68139425984873 1.49250e-06 1.63855e-06 DIIS @DF-RKS iter 26: -2703.68139494084608 -6.80997e-07 3.38788e-07 DIIS @DF-RKS iter 27: -2703.68139428177983 6.59066e-07 5.12066e-07 DIIS @DF-RKS iter 28: -2703.68139264942374 1.63236e-06 1.89342e-06 DIIS @DF-RKS iter 29: -2703.68139335572232 -7.06299e-07 1.52676e-06 DIIS @DF-RKS iter 30: -2703.68139440889672 -1.05317e-06 7.44862e-07 DIIS @DF-RKS iter 31: -2703.68139507449905 -6.65602e-07 3.58646e-07 DIIS @DF-RKS iter 32: -2703.68139520223394 -1.27735e-07 3.92072e-07 DIIS @DF-RKS iter 33: -2703.68139493801664 2.64217e-07 3.46011e-07 DIIS @DF-RKS iter 34: -2703.68139400188193 9.36135e-07 6.17877e-07 DIIS @DF-RKS iter 35: -2703.68139364280569 3.59076e-07 7.92232e-07 DIIS @DF-RKS iter 36: -2703.68139388979580 -2.46990e-07 6.16711e-07 DIIS @DF-RKS iter 37: -2703.68139188402938 2.00577e-06 1.50106e-06 DIIS @DF-RKS iter 38: -2703.68139260749149 -7.23462e-07 1.18067e-06 DIIS @DF-RKS iter 39: -2703.68139208064122 5.26850e-07 1.34177e-06 DIIS @DF-RKS iter 40: -2703.68139403052965 -1.94989e-06 4.55058e-07 DIIS @DF-RKS iter 41: -2703.68139341385677 6.16673e-07 8.17086e-07 DIIS @DF-RKS iter 42: -2703.68139460938801 -1.19553e-06 2.79246e-07 DIIS @DF-RKS iter 43: -2703.68139491435795 -3.04970e-07 3.19260e-07 DIIS @DF-RKS iter 44: -2703.68139529523069 -3.80873e-07 4.81960e-07 DIIS @DF-RKS iter 45: -2703.68139429787016 9.97361e-07 4.16761e-07 DIIS @DF-RKS iter 46: -2703.68139406302271 2.34847e-07 5.33856e-07 DIIS @DF-RKS iter 47: -2703.68139344518841 6.17834e-07 8.35956e-07 DIIS @DF-RKS iter 48: -2703.68139321752278 2.27666e-07 9.29579e-07 DIIS @DF-RKS iter 49: -2703.68139339752224 -1.79999e-07 8.28865e-07 DIIS @DF-RKS iter 50: -2703.68139346204271 -6.45205e-08 8.16830e-07 DIIS @DF-RKS iter 51: -2703.68139321625540 2.45787e-07 9.44069e-07 DIIS @DF-RKS iter 52: -2703.68139371096686 -4.94711e-07 7.14466e-07 DIIS @DF-RKS iter 53: -2703.68139344553992 2.65427e-07 8.43880e-07 DIIS @DF-RKS iter 54: -2703.68139335027990 9.52600e-08 8.74941e-07 DIIS @DF-RKS iter 55: -2703.68139495355717 -1.60328e-06 3.93084e-07 DIIS @DF-RKS iter 56: -2703.68139548759973 -5.34043e-07 5.97698e-07 DIIS @DF-RKS iter 57: -2703.68139514895984 3.38640e-07 5.04206e-07 DIIS @DF-RKS iter 58: -2703.68139463824718 5.10713e-07 4.75483e-07 DIIS @DF-RKS iter 59: -2703.68139482577408 -1.87527e-07 5.56562e-07 DIIS @DF-RKS iter 60: -2703.68139454842685 2.77347e-07 5.87609e-07 DIIS @DF-RKS iter 61: -2703.68139467086030 -1.22433e-07 5.89427e-07 DIIS @DF-RKS iter 62: -2703.68139484141602 -1.70556e-07 6.30041e-07 DIIS @DF-RKS iter 63: -2703.68139484038875 1.02727e-09 6.39355e-07 DIIS @DF-RKS iter 64: -2703.68139465663307 1.83756e-07 6.69870e-07 DIIS @DF-RKS iter 65: -2703.68139468284107 -2.62080e-08 9.30018e-07 DIIS @DF-RKS iter 66: -2703.68139068438222 3.99846e-06 2.26828e-06 DIIS @DF-RKS iter 67: -2703.68139387545807 -3.19108e-06 6.34425e-07 DIIS @DF-RKS iter 68: -2703.68139346233829 4.13120e-07 7.80248e-07 DIIS @DF-RKS iter 69: -2703.68139456386552 -1.10153e-06 5.02009e-07 DIIS @DF-RKS iter 70: -2703.68139475160660 -1.87741e-07 5.35070e-07 DIIS @DF-RKS iter 71: -2703.68139480702303 -5.54164e-08 5.39136e-07 DIIS @DF-RKS iter 72: -2703.68139442752772 3.79495e-07 3.71879e-07 DIIS @DF-RKS iter 73: -2703.68139473670681 -3.09179e-07 4.04409e-07 DIIS @DF-RKS iter 74: -2703.68139512205653 -3.85350e-07 4.81608e-07 DIIS @DF-RKS iter 75: -2703.68139737974207 -2.25769e-06 2.52132e-06 DIIS @DF-RKS iter 76: -2703.68139695274522 4.26997e-07 2.43955e-06 DIIS @DF-RKS iter 77: -2703.68139599835331 9.54392e-07 1.65887e-06 DIIS @DF-RKS iter 78: -2703.68139629904317 -3.00690e-07 1.94243e-06 DIIS @DF-RKS iter 79: -2703.68139324415642 3.05489e-06 3.86975e-07 DIIS @DF-RKS iter 80: -2703.68139472034136 -1.47618e-06 3.16621e-07 DIIS @DF-RKS iter 81: -2703.68139559843530 -8.78094e-07 8.17298e-07 DIIS @DF-RKS iter 82: -2703.68139579539911 -1.96964e-07 9.69287e-07 DIIS @DF-RKS iter 83: -2703.68139566472610 1.30673e-07 9.00030e-07 DIIS @DF-RKS iter 84: -2703.68139455518622 1.10954e-06 5.83327e-07 DIIS @DF-RKS iter 85: -2703.68139421273872 3.42447e-07 5.48691e-07 DIIS @DF-RKS iter 86: -2703.68139471264385 -4.99905e-07 6.84804e-07 DIIS @DF-RKS iter 87: -2703.68139589703424 -1.18439e-06 1.57937e-06 DIIS @DF-RKS iter 88: -2703.68139624139167 -3.44357e-07 2.06490e-06 DIIS @DF-RKS iter 89: -2703.68139629773577 -5.63441e-08 2.08143e-06 DIIS @DF-RKS iter 90: -2703.68139557535824 7.22378e-07 1.50936e-06 DIIS @DF-RKS iter 91: -2703.68139568516563 -1.09807e-07 1.65800e-06 DIIS @DF-RKS iter 92: -2703.68136555265664 3.01325e-05 5.91579e-06 DIIS @DF-RKS iter 93: -2703.68139399413985 -2.84415e-05 5.49508e-07 DIIS @DF-RKS iter 94: -2703.68139390358374 9.05561e-08 5.79753e-07 DIIS @DF-RKS iter 95: -2703.68139393528872 -3.17050e-08 5.68961e-07 DIIS @DF-RKS iter 96: -2703.68139372573887 2.09550e-07 6.41090e-07 DIIS @DF-RKS iter 97: -2703.68139370585232 1.98866e-08 6.46769e-07 DIIS @DF-RKS iter 98: -2703.68139366128025 4.45721e-08 6.60852e-07 DIIS @DF-RKS iter 99: -2703.68139390813667 -2.46856e-07 5.87403e-07 DIIS @DF-RKS iter 100: -2703.68139536693388 -1.45880e-06 8.50630e-07 DIIS @DF-RKS iter 101: -2703.68139723172590 -1.86479e-06 3.00688e-06 DIIS @DF-RKS iter 102: -2703.68139509107641 2.14065e-06 6.98532e-07 DIIS @DF-RKS iter 103: -2703.68139536486206 -2.73786e-07 8.74450e-07 DIIS @DF-RKS iter 104: -2703.68139602312795 -6.58266e-07 1.41830e-06 DIIS @DF-RKS iter 105: -2703.68139629068037 -2.67552e-07 5.96804e-06 DIIS @DF-RKS iter 106: -2703.68139664246564 -3.51785e-07 2.16369e-06 DIIS @DF-RKS iter 107: -2703.68139664516775 -2.70211e-09 2.24088e-06 DIIS @DF-RKS iter 108: -2703.68139683887921 -1.93711e-07 2.57010e-06 DIIS @DF-RKS iter 109: -2703.68139434583509 2.49304e-06 5.98436e-07 DIIS @DF-RKS iter 110: -2703.68139408930028 2.56535e-07 5.79883e-07 DIIS @DF-RKS iter 111: -2703.68139325083939 8.38461e-07 8.05072e-07 DIIS @DF-RKS iter 112: -2703.68139498640721 -1.73557e-06 6.47495e-07 DIIS @DF-RKS iter 113: -2703.68139511210347 -1.25696e-07 7.17433e-07 DIIS @DF-RKS iter 114: -2703.68139505394720 5.81563e-08 6.90777e-07 DIIS @DF-RKS iter 115: -2703.68139516756810 -1.13621e-07 7.55497e-07 DIIS @DF-RKS iter 116: -2703.68139585516428 -6.87596e-07 1.28612e-06 DIIS @DF-RKS iter 117: -2703.68139588753274 -3.23685e-08 1.31182e-06 DIIS @DF-RKS iter 118: -2703.68139589981274 -1.22800e-08 1.32230e-06 DIIS @DF-RKS iter 119: -2703.68139546964449 4.30168e-07 9.74935e-07 DIIS @DF-RKS iter 120: -2703.68139550553815 -3.58937e-08 1.00520e-06 DIIS @DF-RKS iter 121: -2703.68139623137404 -7.25836e-07 1.65677e-06 DIIS @DF-RKS iter 122: -2703.68139285786629 3.37351e-06 9.11306e-07 DIIS @DF-RKS iter 123: -2703.68139511244090 -2.25457e-06 7.19355e-07 DIIS @DF-RKS iter 124: -2703.68139519655006 -8.41092e-08 7.74853e-07 DIIS @DF-RKS iter 125: -2703.68139541375831 -2.17208e-07 9.24381e-07 DIIS @DF-RKS iter 126: -2703.68139593990054 -5.26142e-07 1.37208e-06 DIIS @DF-RKS iter 127: -2703.68139596893616 -2.90356e-08 1.40862e-06 DIIS @DF-RKS iter 128: -2703.68139599469760 -2.57614e-08 1.43668e-06 DIIS @DF-RKS iter 129: -2703.68139615763675 -1.62939e-07 1.58277e-06 DIIS @DF-RKS iter 130: -2703.68139616310373 -5.46697e-09 1.58227e-06 DIIS @DF-RKS iter 131: -2703.68139615577229 7.33144e-09 1.57761e-06 DIIS @DF-RKS iter 132: -2703.68139610080516 5.49671e-08 1.53489e-06 DIIS @DF-RKS iter 133: -2703.68139392278999 2.17802e-06 2.17414e-07 DIIS @DF-RKS iter 134: -2703.68139354172763 3.81062e-07 2.45865e-07 DIIS @DF-RKS iter 135: -2703.68139458581663 -1.04409e-06 2.32680e-07 DIIS @DF-RKS iter 136: -2703.68139654302831 -1.95721e-06 2.60219e-06 DIIS @DF-RKS iter 137: -2703.68139539983622 1.14319e-06 1.34410e-06 DIIS @DF-RKS iter 138: -2703.68139455994105 8.39895e-07 8.98490e-07 DIIS @DF-RKS iter 139: -2703.68139361520571 9.44735e-07 9.84397e-07 DIIS @DF-RKS iter 140: -2703.68139346104545 1.54160e-07 1.03825e-06 DIIS @DF-RKS iter 141: -2703.68139409411424 -6.33069e-07 7.86829e-07 DIIS @DF-RKS iter 142: -2703.68139432243925 -2.28325e-07 6.63500e-07 DIIS @DF-RKS iter 143: -2703.68139475591670 -4.33477e-07 5.95073e-07 DIIS @DF-RKS iter 144: -2703.68139490987778 -1.53961e-07 6.54877e-07 DIIS @DF-RKS iter 145: -2703.68139500254347 -9.26657e-08 6.91827e-07 DIIS @DF-RKS iter 146: -2703.68139475825683 2.44287e-07 6.10804e-07 DIIS @DF-RKS iter 147: -2703.68139422440936 5.33847e-07 5.98297e-07 DIIS @DF-RKS iter 148: -2703.68139413581912 8.85902e-08 6.07590e-07 DIIS @DF-RKS iter 149: -2703.68139422320291 -8.73838e-08 5.89503e-07 DIIS @DF-RKS iter 150: -2703.68139464923115 -4.26028e-07 6.25272e-07 DIIS @DF-RKS iter 151: -2703.68139484860967 -1.99379e-07 7.06017e-07 DIIS @DF-RKS iter 152: -2703.68139478864487 5.99648e-08 7.05635e-07 DIIS @DF-RKS iter 153: -2703.68139479312913 -4.48426e-09 7.05637e-07 DIIS @DF-RKS iter 154: -2703.68139494028082 -1.47152e-07 7.12924e-07 DIIS @DF-RKS iter 155: -2703.68139496554841 -2.52676e-08 7.06140e-07 DIIS @DF-RKS iter 156: -2703.68139627596111 -1.31041e-06 1.27148e-06 DIIS @DF-RKS iter 157: -2703.68139543203779 8.43923e-07 3.00237e-07 DIIS @DF-RKS iter 158: -2703.68139630197174 -8.69934e-07 1.19294e-06 DIIS @DF-RKS iter 159: -2703.68139528036454 1.02161e-06 1.33052e-06 DIIS @DF-RKS iter 160: -2703.68139302617055 2.25419e-06 1.65757e-06 DIIS @DF-RKS iter 161: -2703.68139459075883 -1.56459e-06 6.56910e-07 DIIS @DF-RKS iter 162: -2703.68139465751301 -6.67542e-08 6.36529e-07 DIIS @DF-RKS iter 163: -2703.68139445702809 2.00485e-07 7.44991e-07 DIIS @DF-RKS iter 164: -2703.68139447119074 -1.41627e-08 7.00817e-07 DIIS @DF-RKS iter 165: -2703.68139448169177 -1.05010e-08 7.00320e-07 DIIS @DF-RKS iter 166: -2703.68139449135333 -9.66156e-09 7.06706e-07 DIIS @DF-RKS iter 167: -2703.68139453320873 -4.18554e-08 6.97559e-07 DIIS @DF-RKS iter 168: -2703.68139449380897 3.93998e-08 7.10602e-07 DIIS @DF-RKS iter 169: -2703.68139554247364 -1.04866e-06 5.64572e-07 DIIS @DF-RKS iter 170: -2703.68139574961879 -2.07145e-07 6.41251e-07 DIIS @DF-RKS iter 171: -2703.68138724977598 8.49984e-06 3.38472e-06 DIIS @DF-RKS iter 172: -2703.68139338459650 -6.13482e-06 1.08111e-06 DIIS @DF-RKS iter 173: -2703.68139482538754 -1.44079e-06 1.12173e-07 DIIS @DF-RKS iter 174: -2703.68139449334558 3.32042e-07 3.45315e-07 DIIS @DF-RKS iter 175: -2703.68139405526290 4.38083e-07 6.96648e-07 DIIS @DF-RKS iter 176: -2703.68139387534347 1.79919e-07 7.51093e-07 DIIS @DF-RKS iter 177: -2703.68139362329839 2.52045e-07 8.36797e-07 DIIS @DF-RKS iter 178: -2703.68139336816103 2.55137e-07 9.32340e-07 DIIS @DF-RKS iter 179: -2703.68139341045935 -4.22983e-08 9.16855e-07 DIIS @DF-RKS iter 180: -2703.68139717992062 -3.76946e-06 2.70520e-06 DIIS @DF-RKS iter 181: -2703.68139391135446 3.26857e-06 6.51445e-07 DIIS @DF-RKS iter 182: -2703.68139443866539 -5.27311e-07 5.66628e-07 DIIS @DF-RKS iter 183: -2703.68139455570326 -1.17038e-07 5.75643e-07 DIIS @DF-RKS iter 184: -2703.68139467816263 -1.22459e-07 6.00877e-07 DIIS @DF-RKS iter 185: -2703.68139467298488 5.17775e-09 5.99028e-07 DIIS @DF-RKS iter 186: -2703.68139473229894 -5.93141e-08 6.20496e-07 DIIS @DF-RKS iter 187: -2703.68139473103975 1.25920e-09 6.17781e-07 DIIS @DF-RKS iter 188: -2703.68139480804166 -7.70019e-08 6.20097e-07 DIIS @DF-RKS iter 189: -2703.68139482983770 -2.17960e-08 5.34228e-07 DIIS @DF-RKS iter 190: -2703.68139725875244 -2.42891e-06 2.97545e-06 DIIS @DF-RKS iter 191: -2703.68139218442957 5.07432e-06 9.65073e-07 DIIS @DF-RKS iter 192: -2703.68139434815203 -2.16372e-06 6.59874e-07 DIIS @DF-RKS iter 193: -2703.68139344335214 9.04800e-07 9.14876e-07 DIIS @DF-RKS iter 194: -2703.68139537372508 -1.93037e-06 9.85489e-07 DIIS @DF-RKS iter 195: -2703.68139587436553 -5.00640e-07 1.40679e-06 DIIS @DF-RKS iter 196: -2703.68139568803554 1.86330e-07 1.22560e-06 DIIS @DF-RKS iter 197: -2703.68139623191837 -5.43883e-07 1.75366e-06 DIIS @DF-RKS iter 198: -2703.68139721436273 -9.82444e-07 4.02843e-06 DIIS @DF-RKS iter 199: -2703.68139279426350 4.42010e-06 8.16587e-06 DIIS @DF-RKS iter 200: -2703.68137332539391 1.94689e-05 1.35784e-05 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176200} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 24 September 2024 09:15AM Process ID: 378 Host: openff-qca-qm-jw-phos-dc7495cbc-jx6bw PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-10.707388022901013, -4.691932757416695, -1.9403661932130707, -9.126722654289182, -2.9873028375737074, -0.726192930756763, -9.891053343044199, -0.5826284416123564, -0.4919598354509085, -8.302298448858245, 1.0606239436956089, 0.7008692925109669, -6.041002516865489, 0.5777643130801116, 1.6932902408854327, -5.341546796191141, -1.836626721414543, 1.432751588837299, -6.773036484891151, -3.7384919524434923, 0.23947622693911644, -5.503339565389857, -6.034607861475133, 0.2703283554888256, -3.362956967119228, -5.47729853723414, 1.4612446497048965, -3.138778712397249, -3.0057456307944963, 2.217807062099963, -0.9608199865794669, -1.8945248329539552, 3.5771573691070966, -0.1597020436799492, -3.4191793676488356, 4.746849236485372, 1.0090496526245256, -0.7681075589936667, 1.829844082017667, 2.6640969993546357, -2.694594618658762, 0.8987457169277421, 0.08119406426855168, 0.16813479604577233, 0.2237743980569918, 2.295198316339951, 1.2162138983546396, 3.5238085009740434, 4.007241701622037, -0.10655049060048409, 5.071635372411637, 6.365078568951343, 1.4425254781311203, 6.6977724568732215, 7.6933136876237835, -0.7970138847307708, 8.00567639445606, 4.958160991666846, 3.2700817737754724, 8.449152526175746, 7.89225422768557, 2.688943170385531, 4.533932583947038, 3.324937343823043, 2.6935955032771566, 2.490645988272372, -0.04541982043456048, 2.220611049656074, 4.992767769349631, -1.4011408705539932, 4.396923739402548, 3.623185401736567, -3.650101835100488, 5.160667523587507, 4.925385873763848, -5.513123037663582, 7.274189703459714, 3.5396090211771476, -4.178764159656801, 10.067753445885403, 4.0339269468627315, -3.5097865183781782, 11.888059548457397, 6.502688898754767, -2.175623638020826, 14.2093989541683, 4.810528985537384, -0.018711225494530564, 13.531266293940709, 3.3664383938265314, -1.4800422225097665, 10.70998155933232, 8.097822485456508, -5.868127881541401, 13.009978862750872, 7.636393945455149, -8.02583479218848, 7.170271551807893, 4.873854934258231, -5.343342720818711, 6.857106640647659, 0.7060392719233857, 0.4423781453759003, 2.719020722531336, 6.933401822176853, -1.8179787704945904, 0.07631086075979368, 5.105756081933969, -12.42392753248416, -4.107324129573266, -2.524176997695538, -10.216560169880776, -6.528060721969893, -2.0549029301831157, -8.942012790680456, 3.0074438305332283, 0.8691448219897043, -1.8657081528423056, -6.816845354345619, 1.8445548790717359, 3.877237212679637, -1.8483048991272042, -0.17895347229146086, -1.987151309239535, 3.699731317923805, 1.7629897768890677, -0.12724212020447623, 6.012719634708769, 3.3912807005359684, 0.6473442406772499, 15.225922887978248, 2.3611768220415774, -0.5023770059299039, 12.050159676139298, 1.9994230201751686, 1.4851397497654162, 12.82569675003618, 4.607667452885728], 'id': 122268032, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpb6fsjzhm_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-jx6bw *** at Tue Sep 24 09:15:17 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -10.707388022901 -4.691932757417 -1.940366193213 14.003074004430 C -9.126722654289 -2.987302837574 -0.726192930757 12.000000000000 N -9.891053343044 -0.582628441612 -0.491959835451 14.003074004430 C -8.302298448858 1.060623943696 0.700869292511 12.000000000000 N -6.041002516865 0.577764313080 1.693290240885 14.003074004430 C -5.341546796191 -1.836626721415 1.432751588837 12.000000000000 C -6.773036484891 -3.738491952443 0.239476226939 12.000000000000 N -5.503339565390 -6.034607861475 0.270328355489 14.003074004430 C -3.362956967119 -5.477298537234 1.461244649705 12.000000000000 N -3.138778712397 -3.005745630794 2.217807062100 14.003074004430 C -0.960819986579 -1.894524832954 3.577157369107 12.000000000000 H -0.159702043680 -3.419179367649 4.746849236485 1.007825032230 C 1.009049652625 -0.768107558994 1.829844082018 12.000000000000 O 2.664096999355 -2.694594618659 0.898745716928 15.994914619570 H 0.081194064269 0.168134796046 0.223774398057 1.007825032230 C 2.295198316340 1.216213898355 3.523808500974 12.000000000000 O 4.007241701622 -0.106550490600 5.071635372412 15.994914619570 P 6.365078568951 1.442525478131 6.697772456873 30.973761998420 O 7.693313687624 -0.797013884731 8.005676394456 15.994914619570 O 4.958160991667 3.270081773775 8.449152526176 15.994914619570 O 7.892254227686 2.688943170386 4.533932583947 15.994914619570 H 3.324937343823 2.693595503277 2.490645988272 1.007825032230 C -0.045419820435 2.220611049656 4.992767769350 12.000000000000 C -1.401140870554 4.396923739403 3.623185401737 12.000000000000 O -3.650101835100 5.160667523588 4.925385873764 15.994914619570 P -5.513123037664 7.274189703460 3.539609021177 30.973761998420 O -4.178764159657 10.067753445885 4.033926946863 15.994914619570 P -3.509786518378 11.888059548457 6.502688898755 30.973761998420 O -2.175623638021 14.209398954168 4.810528985537 15.994914619570 C -0.018711225495 13.531266293941 3.366438393827 12.000000000000 O -1.480042222510 10.709981559332 8.097822485457 15.994914619570 O -5.868127881541 13.009978862751 7.636393945455 15.994914619570 O -8.025834792188 7.170271551808 4.873854934258 15.994914619570 O -5.343342720819 6.857106640648 0.706039271923 15.994914619570 H 0.442378145376 2.719020722531 6.933401822177 1.007825032230 O -1.817978770495 0.076310860760 5.105756081934 15.994914619570 H -12.423927532484 -4.107324129573 -2.524176997696 1.007825032230 H -10.216560169881 -6.528060721970 -2.054902930183 1.007825032230 H -8.942012790680 3.007443830533 0.869144821990 1.007825032230 H -1.865708152842 -6.816845354346 1.844554879072 1.007825032230 H 3.877237212680 -1.848304899127 -0.178953472291 1.007825032230 H -1.987151309240 3.699731317924 1.762989776889 1.007825032230 H -0.127242120204 6.012719634709 3.391280700536 1.007825032230 H 0.647344240677 15.225922887978 2.361176822042 1.007825032230 H -0.502377005930 12.050159676139 1.999423020175 1.007825032230 H 1.485139749765 12.825696750036 4.607667452886 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00311 B = 0.00176 C = 0.00134 [cm^-1] Rotational constants: A = 93.18355 B = 52.61608 C = 40.14134 [MHz] Nuclear repulsion = 4165.541679442707391 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of C --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-24 21:47 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	218	71	0	29	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19044	165	2	105	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 27 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175802, 137175805, 137175807, 137175835, 137175836, 137175839, 137175840, 137175959, 137176016, 137176020, 137176023, 137176026, 137176028, 137176057, 137176058, 137176060, 137176076, 137176077, 137176079, 137176098, 137176100, 137176125, 137176143, 137176144, 137176145, 137176147, 137176150} ------------------------------------- ------------------------------------- count : 15 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175510, 137190303, 137230744, 137589884, 137868191, 137937470, 138112638, 138120574, 138306030, 138329292, 138332179, 138334756, 138411498, 138430408} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 24 September 2024 09:25PM Process ID: 9498 Host: openff-qca-qm-jw-phos-dc7495cbc-ppjtp PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.246922143064868, -9.6426826176809, 0.3887159184825511, -5.767297063713242, -8.935119231447876, 0.734171459169493, -3.9010483399056683, -10.420278792459431, -0.17895049327743168, -1.5040569375012014, -9.56148328861779, 0.09593035371020897, -0.6782617678026328, -7.442655653787965, 1.1843906464101739, -2.5899393495349865, -6.0343243758038145, 2.139778134367949, -5.171606442812723, -6.6586465366355085, 1.960759141840244, -6.6566789564496425, -4.838719517386167, 3.075712236730192, -5.017475337991858, -3.1294383015088667, 3.9110278565531265, -2.5119867998132372, -3.7995839237915114, 3.4398853982566977, -0.2158904299409573, -2.3342838349937858, 4.157332288854514, 1.0860002938912638, -3.6467016862641164, 5.097820676218796, 1.1239954231967404, -1.1065727549837552, 1.899447171518477, 2.8400900537025158, -2.723603756670604, 0.5942161598151309, -0.36210292446869724, -0.467424577100622, 0.5886294224891583, 2.3727332516642203, 1.1813335755040517, 3.242201520435234, 4.466901863907032, 0.2857622312872211, 4.5983393121481635, 7.004443479384717, 2.5277324301959068, 5.187110665700009, 9.152614749806428, 0.7091859800365298, 5.908501382137649, 5.937588673751109, 4.163279037961535, 7.347748550256189, 7.24716993694047, 3.878294829887208, 2.605378089856746, 2.930933266387288, 2.657152054474543, 1.892229914919304, 0.18237798857927748, 1.9993885043890234, 4.996839676582284, -1.8520951524697067, 3.6809230281621885, 3.8006071791172666, -3.9938130679176456, 3.793163661853692, 5.45374986322849, -6.53812634360944, 5.542256763812582, 4.790802072679887, -8.340537285673147, 3.141592043844251, 3.7202458867697694, -11.226744794981109, 2.7920480642251193, 2.5822718037226107, -12.29043472485816, 0.8721878161602605, 4.916514842160573, -12.5457438612923, 2.102457581663546, 7.2700822883521115, -11.207501518858367, 1.1749030714189743, 0.24831920954117712, -12.749172367423661, 5.207544701656958, 2.712683317239284, -5.941210503543699, 7.333305518422043, 2.656660598644059, -7.548867572244047, 6.389560072428938, 7.309200112619618, 0.9950092083107104, 2.8148307795748, 6.704581208793669, -1.054497320846481, -0.3995103986176542, 5.727416325242698, -8.568855393954408, -11.504207112923034, 0.1324147286528542, -9.523172779826618, -8.617418724477174, 1.378444659535972, -0.04962078916049767, -10.788505163284672, -0.6993541498619638, -5.4904334595178375, -1.3579210220145637, 4.834644367935157, 2.2229106330124297, -4.4470189811126835, 0.7522268578815442, -2.4317553526264195, 2.9039259224467098, 1.963763077021227, -1.0716092050071062, 5.568634931122262, 3.4772410010615467, -13.412565386184957, 0.7586233050589765, 8.607643402998411, -13.732436927457295, 3.802751356519838, 7.114325599582356, -10.698603264497619, 2.709891404475636, 8.010775760069354], 'id': 122268029, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmp4gn2h492_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-ppjtp *** at Tue Sep 24 21:25:46 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.246922143065 -9.642682617681 0.388715918483 14.003074004430 C -5.767297063713 -8.935119231448 0.734171459169 12.000000000000 N -3.901048339906 -10.420278792459 -0.178950493277 14.003074004430 C -1.504056937501 -9.561483288618 0.095930353710 12.000000000000 N -0.678261767803 -7.442655653788 1.184390646410 14.003074004430 C -2.589939349535 -6.034324375804 2.139778134368 12.000000000000 C -5.171606442813 -6.658646536636 1.960759141840 12.000000000000 N -6.656678956450 -4.838719517386 3.075712236730 14.003074004430 C -5.017475337992 -3.129438301509 3.911027856553 12.000000000000 N -2.511986799813 -3.799583923792 3.439885398257 14.003074004430 C -0.215890429941 -2.334283834994 4.157332288855 12.000000000000 H 1.086000293891 -3.646701686264 5.097820676219 1.007825032230 C 1.123995423197 -1.106572754984 1.899447171518 12.000000000000 O 2.840090053703 -2.723603756671 0.594216159815 15.994914619570 H -0.362102924469 -0.467424577101 0.588629422489 1.007825032230 C 2.372733251664 1.181333575504 3.242201520435 12.000000000000 O 4.466901863907 0.285762231287 4.598339312148 15.994914619570 P 7.004443479385 2.527732430196 5.187110665700 30.973761998420 O 9.152614749806 0.709185980037 5.908501382138 15.994914619570 O 5.937588673751 4.163279037962 7.347748550256 15.994914619570 O 7.247169936940 3.878294829887 2.605378089857 15.994914619570 H 2.930933266387 2.657152054475 1.892229914919 1.007825032230 C 0.182377988579 1.999388504389 4.996839676582 12.000000000000 C -1.852095152470 3.680923028162 3.800607179117 12.000000000000 O -3.993813067918 3.793163661854 5.453749863228 15.994914619570 P -6.538126343609 5.542256763813 4.790802072680 30.973761998420 O -8.340537285673 3.141592043844 3.720245886770 15.994914619570 P -11.226744794981 2.792048064225 2.582271803723 30.973761998420 O -12.290434724858 0.872187816160 4.916514842161 15.994914619570 C -12.545743861292 2.102457581664 7.270082288352 12.000000000000 O -11.207501518858 1.174903071419 0.248319209541 15.994914619570 O -12.749172367424 5.207544701657 2.712683317239 15.994914619570 O -5.941210503544 7.333305518422 2.656660598644 15.994914619570 O -7.548867572244 6.389560072429 7.309200112620 15.994914619570 H 0.995009208311 2.814830779575 6.704581208794 1.007825032230 O -1.054497320846 -0.399510398618 5.727416325243 15.994914619570 H -8.568855393954 -11.504207112923 0.132414728653 1.007825032230 H -9.523172779827 -8.617418724477 1.378444659536 1.007825032230 H -0.049620789160 -10.788505163285 -0.699354149862 1.007825032230 H -5.490433459518 -1.357921022015 4.834644367935 1.007825032230 H 2.222910633012 -4.447018981113 0.752226857882 1.007825032230 H -2.431755352626 2.903925922447 1.963763077021 1.007825032230 H -1.071609205007 5.568634931122 3.477241001062 1.007825032230 H -13.412565386185 0.758623305059 8.607643402998 1.007825032230 H -13.732436927457 3.802751356520 7.114325599582 1.007825032230 H -10.698603264498 2.709891404476 8.010775760069 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00302 B = 0.00183 C = 0.00148 [cm^-1] Rotational constants: A = 90.54449 B = 54.85916 C = 44.36015 [MHz] Nuclear repulsion = 4134.379755425693475 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of Cartesian functions: 520 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 939221 Total Blocks = 6560 Max Points = 256 Max Functions = 318 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 3.417 GiB; user supplied 18.685 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 19133 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.0645 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 923 Number of basis functions: 2847 Number of Cartesian functions: 3398 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 5.315 [GiB]. Minimum eigenvalue in the overlap matrix is 9.4619017755E-04. Reciprocal condition number of the overlap matrix is 1.3402799512E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 488 488 ------------------------- Total 488 488 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2702.94580204295653 -2.70295e+03 0.00000e+00 @DF-RKS iter 1: -2701.22785656138922 1.71795e+00 4.76022e-03 DIIS/ADIIS @DF-RKS iter 2: -2684.00634803926505 1.72215e+01 9.00424e-03 DIIS/ADIIS @DF-RKS iter 3: -2658.31116454134690 2.56952e+01 1.11643e-02 DIIS/ADIIS @DF-RKS iter 4: -2703.22356157899048 -4.49124e+01 1.91859e-03 DIIS/ADIIS @DF-RKS iter 5: -2703.51243384017152 -2.88872e-01 1.07886e-03 DIIS/ADIIS @DF-RKS iter 6: -2703.62050772893735 -1.08074e-01 6.49968e-04 DIIS/ADIIS @DF-RKS iter 7: -2703.65751041090380 -3.70027e-02 4.50360e-04 DIIS/ADIIS @DF-RKS iter 8: -2703.68228490619822 -2.47745e-02 1.47185e-04 DIIS/ADIIS @DF-RKS iter 9: -2703.68425897378302 -1.97407e-03 6.90846e-05 DIIS @DF-RKS iter 10: -2703.68478427646460 -5.25303e-04 2.22794e-05 DIIS @DF-RKS iter 11: -2703.68483417045627 -4.98940e-05 6.42294e-06 DIIS @DF-RKS iter 12: -2703.68483797015506 -3.79970e-06 2.65657e-06 DIIS @DF-RKS iter 13: -2703.68483868416797 -7.14013e-07 8.25613e-07 DIIS @DF-RKS iter 14: -2703.68483879096766 -1.06800e-07 2.89497e-07 DIIS @DF-RKS iter 15: -2703.68483884364605 -5.26784e-08 9.86739e-08 DIIS @DF-RKS iter 16: -2703.68483888929404 -4.56480e-08 6.55713e-08 DIIS @DF-RKS iter 17: -2703.68483893409984 -4.48058e-08 5.24171e-08 DIIS @DF-RKS iter 18: -2703.68483900401634 -6.99165e-08 5.55989e-08 DIIS @DF-RKS iter 19: -2703.68483900853471 -4.51837e-09 5.12216e-08 DIIS @DF-RKS iter 20: -2703.68483904883715 -4.03024e-08 5.43461e-08 DIIS @DF-RKS iter 21: -2703.68483907893051 -3.00934e-08 5.42146e-08 DIIS @DF-RKS iter 22: -2703.68483875308129 3.25849e-07 7.22406e-08 DIIS @DF-RKS iter 23: -2703.68483862703988 1.26041e-07 9.16222e-08 DIIS @DF-RKS iter 24: -2703.68483854416627 8.28736e-08 1.61261e-07 DIIS @DF-RKS iter 25: -2703.68483813885859 4.05308e-07 7.37542e-07 DIIS @DF-RKS iter 26: -2703.68483814398178 -5.12318e-09 7.37655e-07 DIIS @DF-RKS iter 27: -2703.68483814068031 3.30147e-09 7.38546e-07 DIIS @DF-RKS iter 28: -2703.68483817346396 -3.27836e-08 6.48004e-07 DIIS @DF-RKS iter 29: -2703.68483836076985 -1.87306e-07 2.15054e-07 DIIS @DF-RKS iter 30: -2703.68483830403147 5.67384e-08 4.05590e-07 DIIS @DF-RKS iter 31: -2703.68483823039833 7.36331e-08 5.18847e-07 DIIS @DF-RKS iter 32: -2703.68483853010639 -2.99708e-07 1.23445e-07 DIIS @DF-RKS iter 33: -2703.68483841550642 1.14600e-07 1.14899e-07 DIIS @DF-RKS iter 34: -2703.68483842055275 -5.04633e-09 3.96837e-08 DIIS @DF-RKS iter 35: -2703.68483841885518 1.69757e-09 3.40887e-08 DIIS @DF-RKS iter 36: -2703.68483824546274 1.73392e-07 5.15428e-08 DIIS @DF-RKS iter 37: -2703.68483818493451 6.05282e-08 1.45325e-07 DIIS @DF-RKS iter 38: -2703.68483816610387 1.88306e-08 1.46836e-07 DIIS @DF-RKS iter 39: -2703.68483813939429 2.67096e-08 1.84826e-07 DIIS @DF-RKS iter 40: -2703.68483808276915 5.66251e-08 2.50289e-07 DIIS @DF-RKS iter 41: -2703.68483800593276 7.68364e-08 3.68123e-07 DIIS @DF-RKS iter 42: -2703.68483821120890 -2.05276e-07 1.17688e-07 DIIS @DF-RKS iter 43: -2703.68483826870306 -5.74942e-08 1.74401e-07 DIIS @DF-RKS iter 44: -2703.68483830119430 -3.24912e-08 2.22850e-07 DIIS @DF-RKS iter 45: -2703.68483816902517 1.32169e-07 1.05413e-07 DIIS @DF-RKS iter 46: -2703.68483816569506 3.33011e-09 1.13715e-07 DIIS @DF-RKS iter 47: -2703.68483815275795 1.29371e-08 1.22121e-07 DIIS @DF-RKS iter 48: -2703.68483814909223 3.66572e-09 1.21953e-07 DIIS @DF-RKS iter 49: -2703.68483814524825 3.84398e-09 1.22592e-07 DIIS @DF-RKS iter 50: -2703.68483816590287 -2.06546e-08 1.19160e-07 DIIS @DF-RKS iter 51: -2703.68483816772005 -1.81717e-09 1.27229e-07 DIIS @DF-RKS iter 52: -2703.68483815830268 9.41736e-09 1.43256e-07 DIIS @DF-RKS iter 53: -2703.68483813299508 2.53076e-08 1.50098e-07 DIIS @DF-RKS iter 54: -2703.68483810048156 3.25135e-08 1.91778e-07 DIIS @DF-RKS iter 55: -2703.68483822716826 -1.26687e-07 1.28861e-07 DIIS @DF-RKS iter 56: -2703.68483829350771 -6.63395e-08 2.39958e-07 DIIS @DF-RKS iter 57: -2703.68483827568525 1.78225e-08 2.12845e-07 DIIS @DF-RKS iter 58: -2703.68483824727127 2.84140e-08 1.81638e-07 DIIS @DF-RKS iter 59: -2703.68483823467204 1.25992e-08 1.83388e-07 DIIS @DF-RKS iter 60: -2703.68483825102658 -1.63545e-08 2.32717e-07 DIIS @DF-RKS iter 61: -2703.68483827526779 -2.42412e-08 2.82842e-07 DIIS @DF-RKS iter 62: -2703.68483825469048 2.05773e-08 2.45668e-07 DIIS @DF-RKS iter 63: -2703.68483828141598 -2.67255e-08 3.18052e-07 DIIS @DF-RKS iter 64: -2703.68483830663399 -2.52180e-08 3.65555e-07 DIIS @DF-RKS iter 65: -2703.68483815594072 1.50693e-07 1.72500e-07 DIIS @DF-RKS iter 66: -2703.68483813640250 1.95382e-08 1.89700e-07 DIIS @DF-RKS iter 67: -2703.68483805839651 7.80060e-08 2.85279e-07 DIIS @DF-RKS iter 68: -2703.68483814197680 -8.35803e-08 1.49242e-07 DIIS @DF-RKS iter 69: -2703.68483818722916 -4.52524e-08 1.22981e-07 DIIS @DF-RKS iter 70: -2703.68483819316407 -5.93491e-09 1.22853e-07 DIIS @DF-RKS iter 71: -2703.68483818285540 1.03087e-08 1.11800e-07 DIIS @DF-RKS iter 72: -2703.68483818594632 -3.09092e-09 1.09274e-07 DIIS @DF-RKS iter 73: -2703.68483817829519 7.65112e-09 1.04445e-07 DIIS @DF-RKS iter 74: -2703.68483817690367 1.39153e-09 1.00911e-07 DIIS @DF-RKS iter 75: -2703.68483816094431 1.59594e-08 7.89643e-08 DIIS @DF-RKS iter 76: -2703.68483813930516 2.16392e-08 9.67147e-08 DIIS @DF-RKS iter 77: -2703.68483818800132 -4.86962e-08 9.17775e-08 DIIS @DF-RKS iter 78: -2703.68483824258692 -5.45856e-08 1.95780e-07 DIIS @DF-RKS iter 79: -2703.68483827169257 -2.91056e-08 2.41615e-07 DIIS @DF-RKS iter 80: -2703.68483825437715 1.73154e-08 2.21440e-07 DIIS @DF-RKS iter 81: -2703.68483824174155 1.26356e-08 2.25248e-07 DIIS @DF-RKS iter 82: -2703.68483821594327 2.57983e-08 1.88643e-07 DIIS @DF-RKS iter 83: -2703.68483823695215 -2.10089e-08 2.20961e-07 DIIS @DF-RKS iter 84: -2703.68483823509223 1.85992e-09 2.16825e-07 DIIS @DF-RKS iter 85: -2703.68483815367199 8.14202e-08 1.36975e-07 DIIS @DF-RKS iter 86: -2703.68483816425214 -1.05802e-08 1.35540e-07 DIIS @DF-RKS iter 87: -2703.68483812012846 4.41237e-08 1.72002e-07 DIIS @DF-RKS iter 88: -2703.68483822691269 -1.06784e-07 1.82220e-07 DIIS @DF-RKS iter 89: -2703.68483824324312 -1.63304e-08 2.16628e-07 DIIS @DF-RKS iter 90: -2703.68483826265037 -1.94073e-08 2.59928e-07 DIIS @DF-RKS iter 91: -2703.68483826342117 -7.70797e-10 2.61179e-07 DIIS @DF-RKS iter 92: -2703.68483827016644 -6.74527e-09 2.84396e-07 DIIS @DF-RKS iter 93: -2703.68483825350268 1.66638e-08 2.64984e-07 DIIS @DF-RKS iter 94: -2703.68483824009581 1.34069e-08 2.31383e-07 DIIS @DF-RKS iter 95: -2703.68483818282039 5.72754e-08 1.38761e-07 DIIS @DF-RKS iter 96: -2703.68483816369053 1.91299e-08 1.31013e-07 DIIS @DF-RKS iter 97: -2703.68483824298437 -7.92938e-08 2.24827e-07 DIIS @DF-RKS iter 98: -2703.68483812814748 1.14837e-07 1.68532e-07 DIIS @DF-RKS iter 99: -2703.68483815674563 -2.85982e-08 1.39078e-07 DIIS @DF-RKS iter 100: -2703.68483815250738 4.23825e-09 1.43080e-07 DIIS @DF-RKS iter 101: -2703.68483818216100 -2.96536e-08 1.33762e-07 DIIS @DF-RKS iter 102: -2703.68483818924506 -7.08405e-09 1.37685e-07 DIIS @DF-RKS iter 103: -2703.68483819165203 -2.40698e-09 1.24094e-07 DIIS @DF-RKS iter 104: -2703.68483827653927 -8.48872e-08 2.46435e-07 DIIS @DF-RKS iter 105: -2703.68483840654199 -1.30003e-07 4.78623e-07 DIIS @DF-RKS iter 106: -2703.68483824316354 1.63378e-07 2.17282e-07 DIIS @DF-RKS iter 107: -2703.68483829116258 -4.79990e-08 3.11534e-07 DIIS @DF-RKS iter 108: -2703.68483833710980 -4.59472e-08 4.37663e-07 DIIS @DF-RKS iter 109: -2703.68483813729836 1.99811e-07 1.24655e-07 DIIS @DF-RKS iter 110: -2703.68483807482653 6.24718e-08 1.94647e-07 DIIS @DF-RKS iter 111: -2703.68483821884820 -1.44022e-07 1.80255e-07 DIIS @DF-RKS iter 112: -2703.68483832194897 -1.03101e-07 3.81196e-07 DIIS @DF-RKS iter 113: -2703.68483857354113 -2.51592e-07 9.33768e-07 DIIS @DF-RKS iter 114: -2703.68483843563581 1.37905e-07 6.13381e-07 DIIS @DF-RKS iter 115: -2703.68483840350200 3.21338e-08 5.72929e-07 DIIS @DF-RKS iter 116: -2703.68483871320177 -3.09700e-07 1.30379e-06 DIIS @DF-RKS iter 117: -2703.68483825896010 4.54242e-07 2.52620e-07 DIIS @DF-RKS iter 118: -2703.68483823960105 1.93590e-08 2.22896e-07 DIIS @DF-RKS iter 119: -2703.68483853973839 -3.00137e-07 8.60427e-07 DIIS @DF-RKS iter 120: -2703.68483865460666 -1.14868e-07 1.14700e-06 DIIS @DF-RKS iter 121: -2703.68483816724302 4.87364e-07 9.75858e-08 DIIS @DF-RKS iter 122: -2703.68483815406398 1.31790e-08 9.32447e-08 DIIS @DF-RKS iter 123: -2703.68483814080128 1.32627e-08 1.00241e-07 DIIS @DF-RKS iter 124: -2703.68483812016893 2.06323e-08 1.19346e-07 DIIS @DF-RKS iter 125: -2703.68483794505846 1.75110e-07 3.21450e-07 DIIS @DF-RKS iter 126: -2703.68483777400570 1.71053e-07 4.77033e-07 DIIS @DF-RKS iter 127: -2703.68483814125921 -3.67254e-07 1.01382e-07 DIIS @DF-RKS iter 128: -2703.68483794095664 2.00303e-07 3.27836e-07 DIIS @DF-RKS iter 129: -2703.68483724256112 6.98396e-07 8.40166e-07 DIIS @DF-RKS iter 130: -2703.68483806148197 -8.18921e-07 1.92507e-07 DIIS @DF-RKS iter 131: -2703.68483820398160 -1.42500e-07 1.53492e-07 DIIS @DF-RKS iter 132: -2703.68483780583165 3.98150e-07 4.50964e-07 DIIS @DF-RKS iter 133: -2703.68483690469429 9.01137e-07 1.02108e-06 DIIS @DF-RKS iter 134: -2703.68483774577135 -8.41077e-07 4.97153e-07 DIIS @DF-RKS iter 135: -2703.68483790299661 -1.57225e-07 3.59373e-07 DIIS @DF-RKS iter 136: -2703.68483817653851 -2.73542e-07 9.98644e-08 DIIS @DF-RKS iter 137: -2703.68483814013916 3.63993e-08 9.22258e-08 DIIS @DF-RKS iter 138: -2703.68483821891232 -7.87732e-08 1.66994e-07 DIIS @DF-RKS iter 139: -2703.68483828566377 -6.67515e-08 2.99763e-07 DIIS @DF-RKS iter 140: -2703.68483814166075 1.44003e-07 9.14250e-08 DIIS @DF-RKS iter 141: -2703.68483815391983 -1.22591e-08 8.55559e-08 DIIS @DF-RKS iter 142: -2703.68483813898501 1.49348e-08 9.32759e-08 DIIS @DF-RKS iter 143: -2703.68483813514922 3.83579e-09 9.64657e-08 DIIS @DF-RKS iter 144: -2703.68483813362627 1.52295e-09 9.77921e-08 DIIS @DF-RKS iter 145: -2703.68483811076931 2.28570e-08 1.23391e-07 DIIS @DF-RKS iter 146: -2703.68483817158722 -6.08179e-08 9.24701e-08 DIIS @DF-RKS iter 147: -2703.68483817852757 -6.94035e-09 9.96080e-08 DIIS @DF-RKS iter 148: -2703.68483818407958 -5.55201e-09 1.06616e-07 DIIS @DF-RKS iter 149: -2703.68483816722301 1.68566e-08 8.92813e-08 DIIS @DF-RKS iter 150: -2703.68483815018999 1.70330e-08 8.65978e-08 DIIS @DF-RKS iter 151: -2703.68483814959200 5.97993e-10 8.67822e-08 DIIS @DF-RKS iter 152: -2703.68483814777801 1.81399e-09 8.74974e-08 DIIS @DF-RKS iter 153: -2703.68483814777346 4.54747e-12 8.73919e-08 DIIS @DF-RKS iter 154: -2703.68483814873707 -9.63610e-10 8.68284e-08 DIIS @DF-RKS iter 155: -2703.68483815123955 -2.50247e-09 8.57557e-08 DIIS @DF-RKS iter 156: -2703.68483819606763 -4.48281e-08 1.24033e-07 DIIS @DF-RKS iter 157: -2703.68483819212315 3.94448e-09 1.18203e-07 DIIS @DF-RKS iter 158: -2703.68483818810410 4.01906e-09 1.11193e-07 DIIS @DF-RKS iter 159: -2703.68483818590630 2.19779e-09 1.09383e-07 DIIS @DF-RKS iter 160: -2703.68483817619199 9.71431e-09 9.63039e-08 DIIS @DF-RKS iter 161: -2703.68483819175754 -1.55655e-08 1.11366e-07 DIIS @DF-RKS iter 162: -2703.68483823233464 -4.05771e-08 1.72449e-07 DIIS @DF-RKS iter 163: -2703.68483823257475 -2.40107e-10 1.69535e-07 DIIS @DF-RKS iter 164: -2703.68483821507016 1.75046e-08 1.43157e-07 DIIS @DF-RKS iter 165: -2703.68483813649027 7.85799e-08 1.31044e-07 DIIS @DF-RKS iter 166: -2703.68483808995779 4.65325e-08 2.00798e-07 DIIS @DF-RKS iter 167: -2703.68483817861352 -8.86557e-08 1.02851e-07 DIIS @DF-RKS iter 168: -2703.68483817232845 6.28506e-09 9.77838e-08 DIIS @DF-RKS iter 169: -2703.68483817618608 -3.85762e-09 9.67501e-08 DIIS @DF-RKS iter 170: -2703.68483816932849 6.85759e-09 9.45805e-08 DIIS @DF-RKS iter 171: -2703.68483816957223 -2.43745e-10 9.32331e-08 DIIS @DF-RKS iter 172: -2703.68483817080232 -1.23009e-09 9.50891e-08 DIIS @DF-RKS iter 173: -2703.68483817156493 -7.62611e-10 9.34708e-08 DIIS @DF-RKS iter 174: -2703.68483819322000 -2.16551e-08 9.60869e-08 DIIS @DF-RKS iter 175: -2703.68483820702068 -1.38007e-08 1.11266e-07 DIIS @DF-RKS iter 176: -2703.68483819245967 1.45610e-08 9.59275e-08 DIIS @DF-RKS iter 177: -2703.68483800551803 1.86942e-07 2.90233e-07 DIIS @DF-RKS iter 178: -2703.68483817489050 -1.69372e-07 7.17885e-08 DIIS @DF-RKS iter 179: -2703.68483816723801 7.65249e-09 7.73738e-08 DIIS @DF-RKS iter 180: -2703.68483815227000 1.49680e-08 8.64929e-08 DIIS @DF-RKS iter 181: -2703.68483815535092 -3.08091e-09 8.11450e-08 DIIS @DF-RKS iter 182: -2703.68483815328727 2.06364e-09 8.05741e-08 DIIS @DF-RKS iter 183: -2703.68483815162517 1.66210e-09 8.19527e-08 DIIS @DF-RKS iter 184: -2703.68483815062200 1.00317e-09 8.33175e-08 DIIS @DF-RKS iter 185: -2703.68483813826288 1.23591e-08 9.20784e-08 DIIS @DF-RKS iter 186: -2703.68483818399636 -4.57335e-08 7.39654e-08 DIIS @DF-RKS iter 187: -2703.68483818819595 -4.19959e-09 7.75285e-08 DIIS @DF-RKS iter 188: -2703.68483817424340 1.39526e-08 9.80125e-08 DIIS @DF-RKS iter 189: -2703.68483840946919 -2.35226e-07 5.03838e-07 DIIS @DF-RKS iter 190: -2703.68483821052723 1.98942e-07 1.62156e-07 DIIS @DF-RKS iter 191: -2703.68483814431511 6.62121e-08 1.21881e-07 DIIS @DF-RKS iter 192: -2703.68483801282582 1.31489e-07 3.00421e-07 DIIS @DF-RKS iter 193: -2703.68483812460045 -1.11775e-07 1.12616e-07 DIIS @DF-RKS iter 194: -2703.68483811165606 1.29444e-08 1.31253e-07 DIIS @DF-RKS iter 195: -2703.68483809577947 1.58766e-08 1.52574e-07 DIIS @DF-RKS iter 196: -2703.68483816869366 -7.29142e-08 8.54548e-08 DIIS @DF-RKS iter 197: -2703.68483816250318 6.19048e-09 8.91926e-08 DIIS @DF-RKS iter 198: -2703.68483817211336 -9.61018e-09 9.42860e-08 DIIS @DF-RKS iter 199: -2703.68483817814968 -6.03632e-09 1.01162e-07 DIIS @DF-RKS iter 200: -2703.68483816120806 1.69416e-08 8.85273e-08 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176187} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 24 September 2024 06:39PM Process ID: 228 Host: openff-qca-qm-jw-phos-dc7495cbc-xgwgr PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.023465793827173, -8.29247548099542, -2.1741457383735683, -6.194383480684474, -7.91974393326418, -0.35200850994005206, -5.485428671809147, -9.917179910357659, 1.0519906874926277, -3.7136426450580444, -9.449946570204107, 2.850889562089544, -2.5217132710442853, -7.310320059859059, 3.4117530440486563, -3.228533523106186, -5.349049024573946, 1.9391089035364453, -5.111797841683982, -5.537395799280369, 0.056547701149219115, -5.524491866145123, -3.2300275206191875, -1.0845232489032341, -3.9113070857332977, -1.7091581962904796, 0.08775042961970896, -2.466768437369987, -2.865147775504107, 1.9349193835868737, -0.5578641577424702, -1.639224358118071, 3.612152497116268, -0.1329362799899509, -2.999065910726417, 5.107324223303006, 1.9427087756257428, -0.9580005404158795, 2.2937419681485665, 3.4594326390696533, -3.1689417655217595, 2.0029987645017617, 1.5852676054535155, -0.07862567115985807, 0.4489814922241303, 2.886915909703937, 1.048564845292228, 4.202629506895633, 3.5162668093026603, -0.24586925252225603, 6.378958546086251, 5.642813960269329, 1.1299719556911307, 8.699617911104788, 5.797056495722037, -1.0625653776460688, 10.594765604435771, 4.19646322746994, 3.49338826644286, 9.584676190560122, 8.036952321948432, 1.6170714663313228, 7.12013932453886, 4.430988888033214, 2.2179007548573293, 3.4354884862026163, 0.42656736395985156, 2.632555205949318, 4.452598266452462, -0.5498131584079661, 4.3388225613318765, 2.2851807212806787, 1.0746625319156995, 6.345780654236118, 1.5684957955452572, -0.16814480350115812, 8.550605151868474, -0.3830445947093854, -0.7446730406697245, 6.619699601563026, -2.8162859091211923, -1.9830963469035345, 6.499521265511467, -5.672741062064301, -1.1764915334792527, 3.4332684619791034, -6.203329869375846, 1.4416443096197673, 2.8801890848915814, -6.069306905071283, -0.5058937069694722, 8.117031401779045, -7.503863854677508, -4.824903575987857, 6.501065166371476, -5.650471507587566, 1.9537940003399485, 10.336928412891595, -0.9830562379241117, -2.643445514963973, 9.460442686163702, 0.6950259476848283, 0.4749546990196257, 3.572957465086906, 6.289115491187765, -1.5796440367738813, 0.620914944181217, 4.558787331775507, -8.406059398258755, -10.092015345665347, -2.672048041649663, -8.216818697508037, -6.886647203996319, -3.4518284156808976, -3.2009273089551713, -11.089392992423369, 3.992452137423674, -3.672100621223051, 0.2769197301031694, -0.3356424092920831, 5.170952249848985, -2.6340181987878255, 2.3860313412798186, -2.3813444313638197, 5.087371405313562, 2.920303444435266, -0.954689774628228, 3.184704823970911, 0.6126497998209912, 1.6720598283089978, 0.8428887754457212, -6.411884198560629, 2.2137396926842503, 3.3356369728118413, -4.1983875838678175, 2.5154431015663303, 3.952786840876762, -7.493155763145443], 'id': 122268031, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmp78ylv4z__psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-xgwgr *** at Tue Sep 24 18:39:15 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.023465793827 -8.292475480995 -2.174145738374 14.003074004430 C -6.194383480684 -7.919743933264 -0.352008509940 12.000000000000 N -5.485428671809 -9.917179910358 1.051990687493 14.003074004430 C -3.713642645058 -9.449946570204 2.850889562090 12.000000000000 N -2.521713271044 -7.310320059859 3.411753044049 14.003074004430 C -3.228533523106 -5.349049024574 1.939108903536 12.000000000000 C -5.111797841684 -5.537395799280 0.056547701149 12.000000000000 N -5.524491866145 -3.230027520619 -1.084523248903 14.003074004430 C -3.911307085733 -1.709158196290 0.087750429620 12.000000000000 N -2.466768437370 -2.865147775504 1.934919383587 14.003074004430 C -0.557864157742 -1.639224358118 3.612152497116 12.000000000000 H -0.132936279990 -2.999065910726 5.107324223303 1.007825032230 C 1.942708775626 -0.958000540416 2.293741968149 12.000000000000 O 3.459432639070 -3.168941765522 2.002998764502 15.994914619570 H 1.585267605454 -0.078625671160 0.448981492224 1.007825032230 C 2.886915909704 1.048564845292 4.202629506896 12.000000000000 O 3.516266809303 -0.245869252522 6.378958546086 15.994914619570 P 5.642813960269 1.129971955691 8.699617911105 30.973761998420 O 5.797056495722 -1.062565377646 10.594765604436 15.994914619570 O 4.196463227470 3.493388266443 9.584676190560 15.994914619570 O 8.036952321948 1.617071466331 7.120139324539 15.994914619570 H 4.430988888033 2.217900754857 3.435488486203 1.007825032230 C 0.426567363960 2.632555205949 4.452598266452 12.000000000000 C -0.549813158408 4.338822561332 2.285180721281 12.000000000000 O 1.074662531916 6.345780654236 1.568495795545 15.994914619570 P -0.168144803501 8.550605151868 -0.383044594709 30.973761998420 O -0.744673040670 6.619699601563 -2.816285909121 15.994914619570 P -1.983096346904 6.499521265511 -5.672741062064 30.973761998420 O -1.176491533479 3.433268461979 -6.203329869376 15.994914619570 C 1.441644309620 2.880189084892 -6.069306905071 12.000000000000 O -0.505893706969 8.117031401779 -7.503863854678 15.994914619570 O -4.824903575988 6.501065166371 -5.650471507588 15.994914619570 O 1.953794000340 10.336928412892 -0.983056237924 15.994914619570 O -2.643445514964 9.460442686164 0.695025947685 15.994914619570 H 0.474954699020 3.572957465087 6.289115491188 1.007825032230 O -1.579644036774 0.620914944181 4.558787331776 15.994914619570 H -8.406059398259 -10.092015345665 -2.672048041650 1.007825032230 H -8.216818697508 -6.886647203996 -3.451828415681 1.007825032230 H -3.200927308955 -11.089392992423 3.992452137424 1.007825032230 H -3.672100621223 0.276919730103 -0.335642409292 1.007825032230 H 5.170952249849 -2.634018198788 2.386031341280 1.007825032230 H -2.381344431364 5.087371405314 2.920303444435 1.007825032230 H -0.954689774628 3.184704823971 0.612649799821 1.007825032230 H 1.672059828309 0.842888775446 -6.411884198561 1.007825032230 H 2.213739692684 3.335636972812 -4.198387583868 1.007825032230 H 2.515443101566 3.952786840877 -7.493155763145 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00327 B = 0.00278 C = 0.00174 [cm^-1] Rotational constants: A = 98.14256 B = 83.46314 C = 52.07901 [MHz] Nuclear repulsion = 4102.356524624376107 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of Cartesian functions: 520 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-25 12:05 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	220	63	0	35	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19127	152	4	103	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 27 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175802, 137175805, 137175807, 137175835, 137175836, 137175839, 137175840, 137175959, 137176016, 137176020, 137176023, 137176026, 137176028, 137176057, 137176058, 137176060, 137176076, 137176077, 137176079, 137176098, 137176100, 137176125, 137176143, 137176144, 137176145, 137176147, 137176150} ------------------------------------- ------------------------------------- count : 22 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175495, 137175510, 137175673, 137175764, 137175968, 137190303, 137230744, 137589884, 137706489, 137868191, 137937470, 138121478, 138136308, 138306029, 138306030, 138329292, 138332179, 138334340, 138411498, 138430408, 138430410} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 25 September 2024 06:09AM Process ID: 6798 Host: openff-qca-qm-jw-phos-dc7495cbc-7nj72 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.023288877857894, -8.292499445715054, -2.1742736560438245, -6.194277418992564, -7.91967513535255, -0.35208056828372253, -5.4853857755277025, -9.917091929482888, 1.05197621907858, -3.7136726626296945, -9.449843923412699, 2.8509419800588547, -2.521761816751527, -7.3102170235916235, 3.4118140435015114, -3.2285407081338957, -5.34898823190341, 1.9390982022622028, -5.111726656357503, -5.537307243459437, 0.05644854857782683, -5.524350351067182, -3.229974157861744, -1.084711605504229, -3.911188369332851, -1.7091526066669582, 0.08764077022096582, -2.4667333043370285, -2.865106191175162, 1.9348974455989472, -0.557864492782172, -1.6391830228502378, 3.6121615208914126, -0.13295091742189863, -2.9990081608963703, 5.107348425433601, 1.9427194949447546, -0.9579858659295136, 2.293767673259199, 3.459447005753641, -3.1689282078819665, 2.0030526203795285, 1.58530022904568, -0.07862261291910036, 0.44899880082453153, 2.886935926123232, 1.0485848594675073, 4.202638230749817, 3.5162866566701174, -0.24583346767215433, 6.378975306518391, 5.642909999918585, 1.1300210135830833, 8.699555263850412, 5.797140005167079, -1.062461221845399, 10.594762641517478, 4.196644246155673, 3.4934992207497615, 9.584574578840753, 8.037027314625668, 1.6170112721975007, 7.1200159720989005, 4.431027994919124, 2.21789544783947, 3.435502588294859, 0.426585100810324, 2.632590597636139, 4.45259062284585, -0.5497845962218606, 4.338826816441734, 2.2851590458197446, 1.074695931945106, 6.345773251548003, 1.5684499943488779, -0.16815487436156262, 8.550603153061136, -0.3830497318988475, -0.7447821442765574, 6.619661045347259, -2.8162337092979777, -1.983300034208171, 6.499413329251551, -5.67264039091849, -1.1766917268507926, 3.4331604071165946, -6.203208723074906, 1.4414469706029558, 2.8800883997720033, -6.0692146956758215, -0.5061787239280876, 8.116906553516701, -7.5038431179198355, -4.825106186668018, 6.500940278612984, -5.6502653344858755, 1.9537814094286157, 10.336896182048871, -0.9831621752597932, -2.643412250317071, 9.460478520422935, 0.6950876755415873, 0.474960934906727, 3.573025365765864, 6.289086824750443, -1.5796342188550723, 0.6209637301674936, 4.558785378983318, -8.405823771117303, -10.092048789216296, -2.6721886105139525, -8.21657240191639, -6.886713109704141, -3.4520121561233754, -3.201010378363961, -11.089274319813429, 3.992548671326715, -3.671938942533684, 0.27691397159480474, -0.3357740336274541, 5.170933730322761, -2.634045013919771, 2.386283845914416, -2.3813232327958564, 5.08738034330113, 2.9202473783473932, -0.9546338758554835, 3.184685582437343, 0.6126379015067116, 1.6718617267850273, 0.8427872006919862, -6.4117796175159425, 2.2135625020659355, 3.3355522130261974, -4.198309412371163, 2.515224211218588, 3.9526749251112765, -7.493087323331729], 'id': 122268031, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpr9y1h6qk_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-7nj72 *** at Wed Sep 25 06:09:30 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.023288877858 -8.292499445715 -2.174273656044 14.003074004430 C -6.194277418993 -7.919675135353 -0.352080568284 12.000000000000 N -5.485385775528 -9.917091929483 1.051976219079 14.003074004430 C -3.713672662630 -9.449843923413 2.850941980059 12.000000000000 N -2.521761816752 -7.310217023592 3.411814043502 14.003074004430 C -3.228540708134 -5.348988231903 1.939098202262 12.000000000000 C -5.111726656358 -5.537307243459 0.056448548578 12.000000000000 N -5.524350351067 -3.229974157862 -1.084711605504 14.003074004430 C -3.911188369333 -1.709152606667 0.087640770221 12.000000000000 N -2.466733304337 -2.865106191175 1.934897445599 14.003074004430 C -0.557864492782 -1.639183022850 3.612161520891 12.000000000000 H -0.132950917422 -2.999008160896 5.107348425434 1.007825032230 C 1.942719494945 -0.957985865930 2.293767673259 12.000000000000 O 3.459447005754 -3.168928207882 2.003052620380 15.994914619570 H 1.585300229046 -0.078622612919 0.448998800825 1.007825032230 C 2.886935926123 1.048584859468 4.202638230750 12.000000000000 O 3.516286656670 -0.245833467672 6.378975306518 15.994914619570 P 5.642909999919 1.130021013583 8.699555263850 30.973761998420 O 5.797140005167 -1.062461221845 10.594762641517 15.994914619570 O 4.196644246156 3.493499220750 9.584574578841 15.994914619570 O 8.037027314626 1.617011272198 7.120015972099 15.994914619570 H 4.431027994919 2.217895447839 3.435502588295 1.007825032230 C 0.426585100810 2.632590597636 4.452590622846 12.000000000000 C -0.549784596222 4.338826816442 2.285159045820 12.000000000000 O 1.074695931945 6.345773251548 1.568449994349 15.994914619570 P -0.168154874362 8.550603153061 -0.383049731899 30.973761998420 O -0.744782144277 6.619661045347 -2.816233709298 15.994914619570 P -1.983300034208 6.499413329252 -5.672640390918 30.973761998420 O -1.176691726851 3.433160407117 -6.203208723075 15.994914619570 C 1.441446970603 2.880088399772 -6.069214695676 12.000000000000 O -0.506178723928 8.116906553517 -7.503843117920 15.994914619570 O -4.825106186668 6.500940278613 -5.650265334486 15.994914619570 O 1.953781409429 10.336896182049 -0.983162175260 15.994914619570 O -2.643412250317 9.460478520423 0.695087675542 15.994914619570 H 0.474960934907 3.573025365766 6.289086824750 1.007825032230 O -1.579634218855 0.620963730167 4.558785378983 15.994914619570 H -8.405823771117 -10.092048789216 -2.672188610514 1.007825032230 H -8.216572401916 -6.886713109704 -3.452012156123 1.007825032230 H -3.201010378364 -11.089274319813 3.992548671327 1.007825032230 H -3.671938942534 0.276913971595 -0.335774033627 1.007825032230 H 5.170933730323 -2.634045013920 2.386283845914 1.007825032230 H -2.381323232796 5.087380343301 2.920247378347 1.007825032230 H -0.954633875855 3.184685582437 0.612637901507 1.007825032230 H 1.671861726785 0.842787200692 -6.411779617516 1.007825032230 H 2.213562502066 3.335552213026 -4.198309412371 1.007825032230 H 2.515224211219 3.952674925111 -7.493087323332 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00327 B = 0.00278 C = 0.00174 [cm^-1] Rotational constants: A = 98.14237 B = 83.46493 C = 52.07945 [MHz] Nuclear repulsion = 4102.369607651225124 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of Cartesian functions: 520 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 939251 Total Blocks = 6546 Max Points = 256 Max Functions = 332 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 3.396 GiB; user supplied 18.679 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 19126 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.4685 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 923 Number of basis functions: 2847 Number of Cartesian functions: 3398 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 5.321 [GiB]. Minimum eigenvalue in the overlap matrix is 9.1706223571E-04. Reciprocal condition number of the overlap matrix is 1.2873142277E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 488 488 ------------------------- Total 488 488 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2702.91275259400845 -2.70291e+03 0.00000e+00 @DF-RKS iter 1: -2701.21612006277519 1.69663e+00 4.76623e-03 DIIS/ADIIS @DF-RKS iter 2: -2683.95378814178957 1.72623e+01 8.92443e-03 DIIS/ADIIS @DF-RKS iter 3: -2659.26448588024687 2.46893e+01 1.14064e-02 DIIS/ADIIS @DF-RKS iter 4: -2700.53841359810622 -4.12739e+01 3.27650e-03 DIIS/ADIIS @DF-RKS iter 5: -2703.51521819417803 -2.97680e+00 1.10538e-03 DIIS/ADIIS @DF-RKS iter 6: -2703.59231034302593 -7.70921e-02 8.18883e-04 DIIS/ADIIS @DF-RKS iter 7: -2703.65778554906774 -6.54752e-02 3.94298e-04 DIIS/ADIIS @DF-RKS iter 8: -2703.66910113107087 -1.13156e-02 2.67124e-04 DIIS/ADIIS @DF-RKS iter 9: -2703.67676781715954 -7.66669e-03 1.66624e-04 DIIS/ADIIS @DF-RKS iter 10: -2703.68038422344625 -3.61641e-03 5.98500e-05 DIIS @DF-RKS iter 11: -2703.68076769519485 -3.83472e-04 1.46871e-05 DIIS @DF-RKS iter 12: -2703.68078671649346 -1.90213e-05 8.88113e-06 DIIS @DF-RKS iter 13: -2703.68079500320164 -8.28671e-06 1.49932e-06 DIIS @DF-RKS iter 14: -2703.68079524181849 -2.38617e-07 7.82058e-07 DIIS @DF-RKS iter 15: -2703.68079534890012 -1.07082e-07 2.52809e-07 DIIS @DF-RKS iter 16: -2703.68079539591963 -4.70195e-08 1.56433e-07 DIIS @DF-RKS iter 17: -2703.68079543993554 -4.40159e-08 6.06902e-08 DIIS @DF-RKS iter 18: -2703.68079548633477 -4.63992e-08 5.00418e-08 DIIS @DF-RKS iter 19: -2703.68079554320184 -5.68671e-08 5.27238e-08 DIIS @DF-RKS iter 20: -2703.68079555435179 -1.11500e-08 5.09391e-08 DIIS @DF-RKS iter 21: -2703.68079549679578 5.75560e-08 4.85229e-08 DIIS @DF-RKS iter 22: -2703.68079543978047 5.70153e-08 5.20731e-08 DIIS @DF-RKS iter 23: -2703.68079512722579 3.12555e-07 1.08030e-07 DIIS @DF-RKS iter 24: -2703.68079505232345 7.49023e-08 1.30034e-07 DIIS @DF-RKS iter 25: -2703.68079503961826 1.27052e-08 1.31906e-07 DIIS @DF-RKS iter 26: -2703.68079504260822 -2.98996e-09 1.21561e-07 DIIS @DF-RKS iter 27: -2703.68079474324895 2.99359e-07 5.87560e-07 DIIS @DF-RKS iter 28: -2703.68079473791340 5.33555e-09 5.90763e-07 DIIS @DF-RKS iter 29: -2703.68079486356464 -1.25651e-07 3.72164e-07 DIIS @DF-RKS iter 30: -2703.68079484530381 1.82608e-08 3.90735e-07 DIIS @DF-RKS iter 31: -2703.68079520658239 -3.61279e-07 8.80273e-08 DIIS @DF-RKS iter 32: -2703.68079492104926 2.85533e-07 2.29807e-07 DIIS @DF-RKS iter 33: -2703.68079507316179 -1.52113e-07 9.22818e-08 DIIS @DF-RKS iter 34: -2703.68079511085307 -3.76913e-08 6.00078e-08 DIIS @DF-RKS iter 35: -2703.68079489285765 2.17995e-07 4.33607e-08 DIIS @DF-RKS iter 36: -2703.68079483536940 5.74883e-08 6.97040e-08 DIIS @DF-RKS iter 37: -2703.68079479604194 3.93275e-08 7.94952e-08 DIIS @DF-RKS iter 38: -2703.68079470932480 8.67171e-08 2.14391e-07 DIIS @DF-RKS iter 39: -2703.68079470625844 3.06636e-09 2.11464e-07 DIIS @DF-RKS iter 40: -2703.68079472031832 -1.40599e-08 2.17667e-07 DIIS @DF-RKS iter 41: -2703.68079474573824 -2.54199e-08 2.52999e-07 DIIS @DF-RKS iter 42: -2703.68079471600413 2.97341e-08 2.05433e-07 DIIS @DF-RKS iter 43: -2703.68079473408807 -1.80839e-08 1.77557e-07 DIIS @DF-RKS iter 44: -2703.68079471780720 1.62809e-08 1.19123e-07 DIIS @DF-RKS iter 45: -2703.68079465149867 6.63085e-08 9.11808e-08 DIIS @DF-RKS iter 46: -2703.68079460299714 4.85015e-08 1.46327e-07 DIIS @DF-RKS iter 47: -2703.68079468863971 -8.56426e-08 6.99723e-08 DIIS @DF-RKS iter 48: -2703.68079474196611 -5.33264e-08 1.27945e-07 DIIS @DF-RKS iter 49: -2703.68079485058524 -1.08619e-07 2.83137e-07 DIIS @DF-RKS iter 50: -2703.68079491751041 -6.69252e-08 3.83192e-07 DIIS @DF-RKS iter 51: -2703.68079489522461 2.22858e-08 3.67438e-07 DIIS @DF-RKS iter 52: -2703.68079488822195 7.00265e-09 3.92575e-07 DIIS @DF-RKS iter 53: -2703.68079483119300 5.70290e-08 3.58290e-07 DIIS @DF-RKS iter 54: -2703.68079480043343 3.07596e-08 3.12598e-07 DIIS @DF-RKS iter 55: -2703.68079473978605 6.06474e-08 2.21231e-07 DIIS @DF-RKS iter 56: -2703.68079470184921 3.79368e-08 1.65313e-07 DIIS @DF-RKS iter 57: -2703.68079460005401 1.01795e-07 2.23830e-07 DIIS @DF-RKS iter 58: -2703.68079471918463 -1.19131e-07 1.75073e-07 DIIS @DF-RKS iter 59: -2703.68079474813794 -2.89533e-08 1.74782e-07 DIIS @DF-RKS iter 60: -2703.68079478411119 -3.59732e-08 2.25892e-07 DIIS @DF-RKS iter 61: -2703.68079476978892 1.43223e-08 2.29073e-07 DIIS @DF-RKS iter 62: -2703.68079479257494 -2.27860e-08 2.65991e-07 DIIS @DF-RKS iter 63: -2703.68079475468494 3.78900e-08 2.00507e-07 DIIS @DF-RKS iter 64: -2703.68079480010283 -4.54179e-08 2.43027e-07 DIIS @DF-RKS iter 65: -2703.68079473686203 6.32408e-08 1.69155e-07 DIIS @DF-RKS iter 66: -2703.68079475470950 -1.78475e-08 1.85821e-07 DIIS @DF-RKS iter 67: -2703.68079477615220 -2.14427e-08 2.16976e-07 DIIS @DF-RKS iter 68: -2703.68079463747290 1.38679e-07 2.07264e-07 DIIS @DF-RKS iter 69: -2703.68079466736390 -2.98910e-08 1.73048e-07 DIIS @DF-RKS iter 70: -2703.68079469140639 -2.40425e-08 1.56547e-07 DIIS @DF-RKS iter 71: -2703.68079475328341 -6.18770e-08 1.68535e-07 DIIS @DF-RKS iter 72: -2703.68079474549586 7.78755e-09 1.60610e-07 DIIS @DF-RKS iter 73: -2703.68079472028921 2.52066e-08 1.35849e-07 DIIS @DF-RKS iter 74: -2703.68079471177452 8.51469e-09 1.29015e-07 DIIS @DF-RKS iter 75: -2703.68079469810800 1.36665e-08 1.22304e-07 DIIS @DF-RKS iter 76: -2703.68079469718714 9.20863e-10 1.19125e-07 DIIS @DF-RKS iter 77: -2703.68079470847397 -1.12868e-08 1.17768e-07 DIIS @DF-RKS iter 78: -2703.68079470855173 -7.77618e-11 1.12332e-07 DIIS @DF-RKS iter 79: -2703.68079448188155 2.26670e-07 3.48082e-07 DIIS @DF-RKS iter 80: -2703.68079470482689 -2.22945e-07 9.99626e-08 DIIS @DF-RKS iter 81: -2703.68079470911380 -4.28690e-09 9.96143e-08 DIIS @DF-RKS iter 82: -2703.68079470281009 6.30371e-09 9.89870e-08 DIIS @DF-RKS iter 83: -2703.68079472400768 -2.11976e-08 1.02651e-07 DIIS @DF-RKS iter 84: -2703.68079477670699 -5.26993e-08 1.59194e-07 DIIS @DF-RKS iter 85: -2703.68079470965404 6.70530e-08 1.11446e-07 DIIS @DF-RKS iter 86: -2703.68079468162341 2.80306e-08 1.20657e-07 DIIS @DF-RKS iter 87: -2703.68079468240921 -7.85803e-10 1.17304e-07 DIIS @DF-RKS iter 88: -2703.68079467965799 2.75122e-09 1.18134e-07 DIIS @DF-RKS iter 89: -2703.68079467912457 5.33419e-10 1.18923e-07 DIIS @DF-RKS iter 90: -2703.68079457350768 1.05617e-07 2.61198e-07 DIIS @DF-RKS iter 91: -2703.68079466946574 -9.59581e-08 1.24944e-07 DIIS @DF-RKS iter 92: -2703.68079468062979 -1.11640e-08 1.11564e-07 DIIS @DF-RKS iter 93: -2703.68079466723702 1.33928e-08 1.21624e-07 DIIS @DF-RKS iter 94: -2703.68079464480616 2.24309e-08 1.39288e-07 DIIS @DF-RKS iter 95: -2703.68079472968338 -8.48772e-08 1.04067e-07 DIIS @DF-RKS iter 96: -2703.68079465255960 7.71238e-08 1.10223e-07 DIIS @DF-RKS iter 97: -2703.68079463833737 1.42222e-08 1.26136e-07 DIIS @DF-RKS iter 98: -2703.68079448118260 1.57155e-07 3.16175e-07 DIIS @DF-RKS iter 99: -2703.68079445948206 2.17005e-08 3.35848e-07 DIIS @DF-RKS iter 100: -2703.68079448314893 -2.36669e-08 3.11506e-07 DIIS @DF-RKS iter 101: -2703.68079465205665 -1.68908e-07 1.06223e-07 DIIS @DF-RKS iter 102: -2703.68079460331774 4.87389e-08 1.62492e-07 DIIS @DF-RKS iter 103: -2703.68079446317506 1.40143e-07 3.19400e-07 DIIS @DF-RKS iter 104: -2703.68079441887903 4.42960e-08 3.67025e-07 DIIS @DF-RKS iter 105: -2703.68079432166724 9.72118e-08 4.55672e-07 DIIS @DF-RKS iter 106: -2703.68079471013971 -3.88472e-07 9.75246e-08 DIIS @DF-RKS iter 107: -2703.68079481349469 -1.03355e-07 2.67388e-07 DIIS @DF-RKS iter 108: -2703.68079460481749 2.08677e-07 1.71229e-07 DIIS @DF-RKS iter 109: -2703.68079454830286 5.65146e-08 2.28201e-07 DIIS @DF-RKS iter 110: -2703.68079457626300 -2.79601e-08 1.96327e-07 DIIS @DF-RKS iter 111: -2703.68079463435970 -5.80967e-08 1.19255e-07 DIIS @DF-RKS iter 112: -2703.68079461737170 1.69880e-08 1.35157e-07 DIIS @DF-RKS iter 113: -2703.68079462495871 -7.58700e-09 1.28378e-07 DIIS @DF-RKS iter 114: -2703.68079462199648 2.96222e-09 1.34079e-07 DIIS @DF-RKS iter 115: -2703.68079464093125 -1.89348e-08 1.20762e-07 DIIS @DF-RKS iter 116: -2703.68079467095640 -3.00251e-08 1.11156e-07 DIIS @DF-RKS iter 117: -2703.68079466247309 8.48331e-09 1.17396e-07 DIIS @DF-RKS iter 118: -2703.68079470137627 -3.89032e-08 8.29221e-08 DIIS @DF-RKS iter 119: -2703.68079471698229 -1.56060e-08 9.19496e-08 DIIS @DF-RKS iter 120: -2703.68079472183899 -4.85670e-09 9.75528e-08 DIIS @DF-RKS iter 121: -2703.68079483579368 -1.13955e-07 2.59146e-07 DIIS @DF-RKS iter 122: -2703.68079472196678 1.13827e-07 1.32538e-07 DIIS @DF-RKS iter 123: -2703.68079474973592 -2.77691e-08 1.81171e-07 DIIS @DF-RKS iter 124: -2703.68079479244761 -4.27117e-08 2.43001e-07 DIIS @DF-RKS iter 125: -2703.68079479111293 1.33468e-09 2.58263e-07 DIIS @DF-RKS iter 126: -2703.68079473454645 5.65665e-08 1.97680e-07 DIIS @DF-RKS iter 127: -2703.68079479189373 -5.73473e-08 2.75372e-07 DIIS @DF-RKS iter 128: -2703.68079463671484 1.55179e-07 2.10944e-07 DIIS @DF-RKS iter 129: -2703.68079474138767 -1.04673e-07 1.88935e-07 DIIS @DF-RKS iter 130: -2703.68079475245122 -1.10635e-08 2.00178e-07 DIIS @DF-RKS iter 131: -2703.68079476996400 -1.75128e-08 2.23691e-07 DIIS @DF-RKS iter 132: -2703.68079479429662 -2.43326e-08 2.50808e-07 DIIS @DF-RKS iter 133: -2703.68079479331982 9.76797e-10 2.60316e-07 DIIS @DF-RKS iter 134: -2703.68079477505262 1.82672e-08 2.36882e-07 DIIS @DF-RKS iter 135: -2703.68079482532448 -5.02719e-08 2.92744e-07 DIIS @DF-RKS iter 136: -2703.68079478670734 3.86171e-08 2.35138e-07 DIIS @DF-RKS iter 137: -2703.68079478539994 1.30740e-09 2.29927e-07 DIIS @DF-RKS iter 138: -2703.68079477731089 8.08905e-09 2.11945e-07 DIIS @DF-RKS iter 139: -2703.68079463967570 1.37635e-07 1.90998e-07 DIIS @DF-RKS iter 140: -2703.68079464553603 -5.86033e-09 1.82438e-07 DIIS @DF-RKS iter 141: -2703.68079458105012 6.44859e-08 2.81292e-07 DIIS @DF-RKS iter 142: -2703.68079359360217 9.87448e-07 1.09009e-06 DIIS @DF-RKS iter 143: -2703.68079423671679 -6.43115e-07 6.24700e-07 DIIS @DF-RKS iter 144: -2703.68079268587826 1.55084e-06 1.51457e-06 DIIS @DF-RKS iter 145: -2703.68079416341152 -1.47753e-06 6.46389e-07 DIIS @DF-RKS iter 146: -2703.68079391993388 2.43478e-07 7.74658e-07 DIIS @DF-RKS iter 147: -2703.68079452444908 -6.04515e-07 2.29420e-07 DIIS @DF-RKS iter 148: -2703.68079450610094 1.83481e-08 2.50122e-07 DIIS @DF-RKS iter 149: -2703.68079464097673 -1.34876e-07 6.95807e-08 DIIS @DF-RKS iter 150: -2703.68079465127448 -1.02978e-08 6.40707e-08 DIIS @DF-RKS iter 151: -2703.68079466598783 -1.47134e-08 6.11490e-08 DIIS @DF-RKS iter 152: -2703.68079469402619 -2.80384e-08 7.33746e-08 DIIS @DF-RKS iter 153: -2703.68079472097361 -2.69474e-08 8.61276e-08 DIIS @DF-RKS iter 154: -2703.68079477757783 -5.66042e-08 1.66587e-07 DIIS @DF-RKS iter 155: -2703.68079473397802 4.35998e-08 1.01137e-07 DIIS @DF-RKS iter 156: -2703.68079474772730 -1.37493e-08 1.26531e-07 DIIS @DF-RKS iter 157: -2703.68079478141635 -3.36890e-08 2.06151e-07 DIIS @DF-RKS iter 158: -2703.68079470628618 7.51302e-08 1.28287e-07 DIIS @DF-RKS iter 159: -2703.68079469258464 1.37015e-08 1.52140e-07 DIIS @DF-RKS iter 160: -2703.68079464569291 4.68917e-08 1.85731e-07 DIIS @DF-RKS iter 161: -2703.68079470143130 -5.57384e-08 1.46951e-07 DIIS @DF-RKS iter 162: -2703.68079472280988 -2.13786e-08 1.54640e-07 DIIS @DF-RKS iter 163: -2703.68079472852105 -5.71117e-09 1.53691e-07 DIIS @DF-RKS iter 164: -2703.68079470408065 2.44404e-08 1.44503e-07 DIIS @DF-RKS iter 165: -2703.68079482888652 -1.24806e-07 2.79528e-07 DIIS @DF-RKS iter 166: -2703.68079478091158 4.79749e-08 1.96761e-07 DIIS @DF-RKS iter 167: -2703.68079466946483 1.11447e-07 1.15727e-07 DIIS @DF-RKS iter 168: -2703.68079492497054 -2.55506e-07 4.54241e-07 DIIS @DF-RKS iter 169: -2703.68079485883709 6.61335e-08 3.41943e-07 DIIS @DF-RKS iter 170: -2703.68079486660508 -7.76799e-09 3.56518e-07 DIIS @DF-RKS iter 171: -2703.68079471763758 1.48968e-07 1.48584e-07 DIIS @DF-RKS iter 172: -2703.68079473781791 -2.01803e-08 1.82454e-07 DIIS @DF-RKS iter 173: -2703.68079475589730 -1.80794e-08 2.08365e-07 DIIS @DF-RKS iter 174: -2703.68079475478953 1.10776e-09 2.09143e-07 DIIS @DF-RKS iter 175: -2703.68079476719640 -1.24069e-08 2.32300e-07 DIIS @DF-RKS iter 176: -2703.68079461711523 1.50081e-07 2.25143e-07 DIIS @DF-RKS iter 177: -2703.68079453613973 8.09755e-08 3.40335e-07 DIIS @DF-RKS iter 178: -2703.68079471347210 -1.77332e-07 1.57109e-07 DIIS @DF-RKS iter 179: -2703.68079468580891 2.76632e-08 1.49737e-07 DIIS @DF-RKS iter 180: -2703.68079467420966 1.15992e-08 1.44118e-07 DIIS @DF-RKS iter 181: -2703.68079464988114 2.43285e-08 1.41123e-07 DIIS @DF-RKS iter 182: -2703.68079466056724 -1.06861e-08 1.20772e-07 DIIS @DF-RKS iter 183: -2703.68079466683639 -6.26915e-09 1.13501e-07 DIIS @DF-RKS iter 184: -2703.68079465231995 1.45164e-08 1.28190e-07 DIIS @DF-RKS iter 185: -2703.68079466037716 -8.05721e-09 1.18430e-07 DIIS @DF-RKS iter 186: -2703.68079475798822 -9.76111e-08 1.36098e-07 DIIS @DF-RKS iter 187: -2703.68079469681834 6.11699e-08 9.70411e-08 DIIS @DF-RKS iter 188: -2703.68079466640756 3.04108e-08 1.26438e-07 DIIS @DF-RKS iter 189: -2703.68079468805672 -2.16492e-08 1.13101e-07 DIIS @DF-RKS iter 190: -2703.68079465138135 3.66754e-08 1.42896e-07 DIIS @DF-RKS iter 191: -2703.68079467454572 -2.31644e-08 1.21698e-07 DIIS @DF-RKS iter 192: -2703.68079462492415 4.96216e-08 1.77750e-07 DIIS @DF-RKS iter 193: -2703.68079463676304 -1.18389e-08 1.66441e-07 DIIS @DF-RKS iter 194: -2703.68079426384793 3.72915e-07 5.66998e-07 DIIS @DF-RKS iter 195: -2703.68079457343401 -3.09586e-07 2.39892e-07 DIIS @DF-RKS iter 196: -2703.68079462575588 -5.23219e-08 1.74301e-07 DIIS @DF-RKS iter 197: -2703.68079474066508 -1.14909e-07 9.33301e-08 DIIS @DF-RKS iter 198: -2703.68079475489776 -1.42327e-08 1.05572e-07 DIIS @DF-RKS iter 199: -2703.68079476141702 -6.51926e-09 1.12453e-07 DIIS @DF-RKS iter 200: -2703.68079476070761 7.09406e-10 1.14726e-07 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176165} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 25 September 2024 03:41AM Process ID: 1728 Host: openff-qca-qm-jw-phos-dc7495cbc-qhhg7 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.647111340981985, -9.06393860941969, -0.18337676481854373, -6.238473762588847, -8.62220252343761, 0.66989631420041, -4.468848096008426, -10.458649880557308, 0.5526911782279137, -2.1238810260934886, -9.879365240750177, 1.4065732131237298, -1.2843306153832337, -7.7174822680161554, 2.391905688924382, -3.1041117069628847, -5.922973263763208, 2.4968038308849048, -5.604217626232021, -6.240170430124533, 1.6481913962782033, -6.994156151421396, -4.066171323728154, 1.970319904252191, -5.3867043087508035, -2.4492173750832036, 3.0167746387514613, -3.0078267309895663, -3.4998149405877528, 3.41213049274436, -0.722600981386697, -2.178171863383431, 4.399633886020161, 0.30252568106435745, -3.544403796109485, 5.568824210234171, 1.006547260606151, -1.197670315774202, 2.288498025468131, 2.719807308472492, -3.0325737062563385, 1.3224590722197325, -0.22678564692484568, -0.5052930471314, 0.7582697923899471, 2.2844694989128533, 1.0521026603221835, 3.6577018163741566, 4.106175761647876, 0.12666631237854745, 5.320910810270996, 6.952367395642888, 2.060645018064171, 5.7317750133758745, 8.703430580154482, 0.13979979550037644, 7.023955050366844, 6.004221967851394, 4.254232713303767, 7.388850172813882, 7.60601788452453, 2.78438474401499, 2.9818300813581136, 3.1251531261896712, 2.3922797323092637, 2.3110746676977056, -0.05264909921126711, 2.1546273037985118, 5.055058107441792, -1.7410043274362588, 3.91830476925262, 3.4989085135620974, -3.8965976370731217, 4.6748930334387575, 4.945175282573086, -6.253591162284707, 6.135740794944863, 3.408554520743759, -8.32939888123837, 3.729916639116305, 3.5458840864942904, -11.420888938961298, 3.3677008448623837, 3.908585924019229, -11.307186876507284, 0.2335984008908595, 4.502413676356824, -10.426108046098772, -0.4366650977582986, 6.94057061414815, -12.786391897580263, 3.606750147499102, 1.420343000706102, -12.411369318689527, 4.635937795053136, 6.268381017931271, -5.454977731295782, 6.45207819006926, 0.685391587966721, -7.127154314188438, 8.320396866410965, 4.989494731344279, 0.58214670597619, 3.0356198251259725, 6.804023716956706, -1.5683055459761202, -0.0864593333763352, 5.7650186701416395, -9.133357984707503, -10.86994383467502, -0.5365918868266946, -9.969583673587023, -7.717788882594769, 0.12005641253319882, -0.7420708747446798, -11.404576080813257, 1.2692616809041701, -5.83059557569374, -0.5134131229733678, 3.5257037024369637, 1.8219442257463792, -4.630970430158887, 1.234123379316161, -2.356811843060224, 2.984162281791999, 1.752174265504324, -0.6265970357868325, 5.578603093722662, 2.9553321903262035, -10.464191366505018, -2.5105315909202335, 7.062953788359725, -11.622275026773274, 0.3960790362840659, 8.422409296795186, -8.481046739082661, 0.21289981028084276, 7.271310866572726], 'id': 122268029, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmp6fnfu3_i_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-qhhg7 *** at Wed Sep 25 03:41:30 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.647111340982 -9.063938609420 -0.183376764819 14.003074004430 C -6.238473762589 -8.622202523438 0.669896314200 12.000000000000 N -4.468848096008 -10.458649880557 0.552691178228 14.003074004430 C -2.123881026093 -9.879365240750 1.406573213124 12.000000000000 N -1.284330615383 -7.717482268016 2.391905688924 14.003074004430 C -3.104111706963 -5.922973263763 2.496803830885 12.000000000000 C -5.604217626232 -6.240170430125 1.648191396278 12.000000000000 N -6.994156151421 -4.066171323728 1.970319904252 14.003074004430 C -5.386704308751 -2.449217375083 3.016774638751 12.000000000000 N -3.007826730990 -3.499814940588 3.412130492744 14.003074004430 C -0.722600981387 -2.178171863383 4.399633886020 12.000000000000 H 0.302525681064 -3.544403796109 5.568824210234 1.007825032230 C 1.006547260606 -1.197670315774 2.288498025468 12.000000000000 O 2.719807308472 -3.032573706256 1.322459072220 15.994914619570 H -0.226785646925 -0.505293047131 0.758269792390 1.007825032230 C 2.284469498913 1.052102660322 3.657701816374 12.000000000000 O 4.106175761648 0.126666312379 5.320910810271 15.994914619570 P 6.952367395643 2.060645018064 5.731775013376 30.973761998420 O 8.703430580154 0.139799795500 7.023955050367 15.994914619570 O 6.004221967851 4.254232713304 7.388850172814 15.994914619570 O 7.606017884525 2.784384744015 2.981830081358 15.994914619570 H 3.125153126190 2.392279732309 2.311074667698 1.007825032230 C -0.052649099211 2.154627303799 5.055058107442 12.000000000000 C -1.741004327436 3.918304769253 3.498908513562 12.000000000000 O -3.896597637073 4.674893033439 4.945175282573 15.994914619570 P -6.253591162285 6.135740794945 3.408554520744 30.973761998420 O -8.329398881238 3.729916639116 3.545884086494 15.994914619570 P -11.420888938961 3.367700844862 3.908585924019 30.973761998420 O -11.307186876507 0.233598400891 4.502413676357 15.994914619570 C -10.426108046099 -0.436665097758 6.940570614148 12.000000000000 O -12.786391897580 3.606750147499 1.420343000706 15.994914619570 O -12.411369318690 4.635937795053 6.268381017931 15.994914619570 O -5.454977731296 6.452078190069 0.685391587967 15.994914619570 O -7.127154314188 8.320396866411 4.989494731344 15.994914619570 H 0.582146705976 3.035619825126 6.804023716957 1.007825032230 O -1.568305545976 -0.086459333376 5.765018670142 15.994914619570 H -9.133357984708 -10.869943834675 -0.536591886827 1.007825032230 H -9.969583673587 -7.717788882595 0.120056412533 1.007825032230 H -0.742070874745 -11.404576080813 1.269261680904 1.007825032230 H -5.830595575694 -0.513413122973 3.525703702437 1.007825032230 H 1.821944225746 -4.630970430159 1.234123379316 1.007825032230 H -2.356811843060 2.984162281792 1.752174265504 1.007825032230 H -0.626597035787 5.578603093723 2.955332190326 1.007825032230 H -10.464191366505 -2.510531590920 7.062953788360 1.007825032230 H -11.622275026773 0.396079036284 8.422409296795 1.007825032230 H -8.481046739083 0.212899810281 7.271310866573 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00293 B = 0.00181 C = 0.00150 [cm^-1] Rotational constants: A = 87.91742 B = 54.30310 C = 45.03656 [MHz] Nuclear repulsion = 4155.363328173350055 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Ba --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-26 12:04 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	220	58	0	40	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19295	141	4	116	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 30 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175802, 137175805, 137175807, 137175812, 137175835, 137175836, 137175839, 137175840, 137176016, 137176020, 137176023, 137176026, 137176028, 137176055, 137176057, 137176058, 137176060, 137176076, 137176077, 137176079, 137176098, 137176100, 137176125, 137176131, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150} ------------------------------------- ------------------------------------- count : 24 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175495, 137175510, 137175673, 137175764, 137175968, 137190303, 137230744, 137589884, 137706489, 137868191, 137937470, 138112638, 138121478, 138136308, 138252264, 138261902, 138306029, 138306030, 138329292, 138334340, 138334756, 138411498, 138452453} ------------------------------------- ------------------------------------- count : 6 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176044, 137176109, 137176083, 137176085, 137176089, 137176090} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 25 September 2024 11:49PM Process ID: 138 Host: openff-qca-qm-jw-phos-dc7495cbc-bk4v5 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-10.707378725445222, -4.691978678985972, -1.9403847489991537, -9.126745180854057, -2.987316155976026, -0.7262168704560601, -9.891075007521296, -0.5826449463813081, -0.4919788476635188, -8.302327269053043, 1.0606107590555784, 0.7008504694635027, -6.041029965086159, 0.5777554809103264, 1.693272110604837, -5.341562281060331, -1.8366264419606533, 1.4327352336254542, -6.773056750942152, -3.738488142406222, 0.2394546936406464, -5.503353293673974, -6.034602173361021, 0.2703051130666856, -3.3629691460100006, -5.477295102674411, 1.4612225896048474, -3.138785980505541, -3.0057434909199237, 2.2177922652314677, -0.9608279122074674, -1.8945226130550818, 3.5771463077949357, -0.15971160893985364, -3.419180496499389, 4.74684001108621, 1.0090466248901007, -0.7680977273410508, 1.829836133510016, 2.664098804127012, -2.69457941600544, 0.8987366030042611, 0.08119379163666753, 0.16814984662860433, 0.2237670560216318, 2.2951934269724514, 1.216218728038494, 3.5238087421422355, 4.007238124408004, -0.10654743354184323, 5.071643910986131, 6.365072750063534, 1.4425170210198504, 6.697792881202416, 7.69329499821493, -0.797033028377726, 8.00569592005959, 4.958154238661159, 3.270072561438642, 8.449177119284586, 7.892263238027017, 2.688937212815462, 4.533962422075344, 3.324936854326666, 2.693602358014064, 2.4906529550170506, -0.04541269110948101, 2.2206004633360443, 4.992769533223772, -1.401133964399204, 4.396924057682849, 3.623197093643335, -3.6500877971691503, 5.160669830601673, 4.925408865951534, -5.513111480080883, 7.2741989914022165, 3.5396473709289196, -4.17875148912879, 10.06776244299183, 4.033953180297269, -3.509752649545401, 11.888073030180237, 6.502705098138786, -2.175609703410805, 14.20941221383671, 4.810531074813342, -0.01870672685388979, 13.531285497425836, 3.3664211152023333, -1.4799925631871296, 10.710002348280351, 8.097825113742221, -5.868086307377942, 13.009988004608946, 7.636431334383, -8.02581208359492, 7.170281969977386, 4.873905819779388, -5.343355737942663, 6.857114676067722, 0.7060795747335141, 0.44239203142628414, 2.7190000577630773, 6.933402546097074, -1.817984309277927, 0.07631681754198223, 5.105756644303612, -12.423925134445426, -4.107405815940159, -2.5242063727565567, -10.216518675877753, -6.528099184000267, -2.0549079640143284, -8.942048707422266, 3.007424739419918, 0.8691254388669934, -1.8657187972880087, -6.816841154110945, 1.8445310983185348, 3.8772368724131816, -1.8482803743553753, -0.17895893755933273, -1.9871500080787896, 3.6997352414586775, 1.7630037582730367, -0.12722996883190893, 6.012714708264046, 3.391292482253188, 0.6473338387963895, 15.225943956654854, 2.361153061257896, -0.5023793657583042, 12.050176807473894, 1.9994113483948486, 1.4851570293476284, 12.825722195361026, 4.607637647973772], 'id': 122268032, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpbu3o6upp_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-bk4v5 *** at Wed Sep 25 23:49:30 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -10.707378725445 -4.691978678986 -1.940384748999 14.003074004430 C -9.126745180854 -2.987316155976 -0.726216870456 12.000000000000 N -9.891075007521 -0.582644946381 -0.491978847664 14.003074004430 C -8.302327269053 1.060610759056 0.700850469464 12.000000000000 N -6.041029965086 0.577755480910 1.693272110605 14.003074004430 C -5.341562281060 -1.836626441961 1.432735233625 12.000000000000 C -6.773056750942 -3.738488142406 0.239454693641 12.000000000000 N -5.503353293674 -6.034602173361 0.270305113067 14.003074004430 C -3.362969146010 -5.477295102674 1.461222589605 12.000000000000 N -3.138785980506 -3.005743490920 2.217792265231 14.003074004430 C -0.960827912207 -1.894522613055 3.577146307795 12.000000000000 H -0.159711608940 -3.419180496499 4.746840011086 1.007825032230 C 1.009046624890 -0.768097727341 1.829836133510 12.000000000000 O 2.664098804127 -2.694579416005 0.898736603004 15.994914619570 H 0.081193791637 0.168149846629 0.223767056022 1.007825032230 C 2.295193426972 1.216218728038 3.523808742142 12.000000000000 O 4.007238124408 -0.106547433542 5.071643910986 15.994914619570 P 6.365072750064 1.442517021020 6.697792881202 30.973761998420 O 7.693294998215 -0.797033028378 8.005695920060 15.994914619570 O 4.958154238661 3.270072561439 8.449177119285 15.994914619570 O 7.892263238027 2.688937212815 4.533962422075 15.994914619570 H 3.324936854327 2.693602358014 2.490652955017 1.007825032230 C -0.045412691109 2.220600463336 4.992769533224 12.000000000000 C -1.401133964399 4.396924057683 3.623197093643 12.000000000000 O -3.650087797169 5.160669830602 4.925408865952 15.994914619570 P -5.513111480081 7.274198991402 3.539647370929 30.973761998420 O -4.178751489129 10.067762442992 4.033953180297 15.994914619570 P -3.509752649545 11.888073030180 6.502705098139 30.973761998420 O -2.175609703411 14.209412213837 4.810531074813 15.994914619570 C -0.018706726854 13.531285497426 3.366421115202 12.000000000000 O -1.479992563187 10.710002348280 8.097825113742 15.994914619570 O -5.868086307378 13.009988004609 7.636431334383 15.994914619570 O -8.025812083595 7.170281969977 4.873905819779 15.994914619570 O -5.343355737943 6.857114676068 0.706079574734 15.994914619570 H 0.442392031426 2.719000057763 6.933402546097 1.007825032230 O -1.817984309278 0.076316817542 5.105756644304 15.994914619570 H -12.423925134445 -4.107405815940 -2.524206372757 1.007825032230 H -10.216518675878 -6.528099184000 -2.054907964014 1.007825032230 H -8.942048707422 3.007424739420 0.869125438867 1.007825032230 H -1.865718797288 -6.816841154111 1.844531098319 1.007825032230 H 3.877236872413 -1.848280374355 -0.178958937559 1.007825032230 H -1.987150008079 3.699735241459 1.763003758273 1.007825032230 H -0.127229968832 6.012714708264 3.391292482253 1.007825032230 H 0.647333838796 15.225943956655 2.361153061258 1.007825032230 H -0.502379365758 12.050176807474 1.999411348395 1.007825032230 H 1.485157029348 12.825722195361 4.607637647974 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00311 B = 0.00176 C = 0.00134 [cm^-1] Rotational constants: A = 93.18339 B = 52.61596 C = 40.14125 [MHz] Nuclear repulsion = 4165.538679041688738 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of Cartesian functions: 520 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 938702 Total Blocks = 6614 Max Points = 256 Max Functions = 314 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 3.425 GiB; user supplied 18.691 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 19139 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.9066 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 923 Number of basis functions: 2847 Number of Cartesian functions: 3398 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 5.309 [GiB]. Minimum eigenvalue in the overlap matrix is 8.9143796627E-04. Reciprocal condition number of the overlap matrix is 1.2641669251E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 488 488 ------------------------- Total 488 488 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2703.06662054341359 -2.70307e+03 0.00000e+00 @DF-RKS iter 1: -2701.14703554872085 1.91958e+00 4.78341e-03 ADIIS/DIIS @DF-RKS iter 2: -2679.91021095521774 2.12368e+01 9.79694e-03 ADIIS/DIIS @DF-RKS iter 3: -2669.53213248360362 1.03781e+01 1.01145e-02 ADIIS/DIIS @DF-RKS iter 4: -2703.14483204580529 -3.36127e+01 2.03275e-03 ADIIS/DIIS @DF-RKS iter 5: -2703.43097055545331 -2.86139e-01 1.29364e-03 ADIIS/DIIS @DF-RKS iter 6: -2703.60628373513327 -1.75313e-01 4.89211e-04 ADIIS/DIIS @DF-RKS iter 7: -2703.62043238974729 -1.41487e-02 4.06033e-04 ADIIS/DIIS @DF-RKS iter 8: -2703.63972746666786 -1.92951e-02 1.59464e-04 ADIIS/DIIS @DF-RKS iter 9: -2703.64218375872269 -2.45629e-03 7.22103e-05 DIIS @DF-RKS iter 10: -2703.64276049970113 -5.76741e-04 2.13123e-05 DIIS @DF-RKS iter 11: -2703.64280125267169 -4.07530e-05 9.38997e-06 DIIS @DF-RKS iter 12: -2703.64281000731717 -8.75465e-06 2.52878e-06 DIIS @DF-RKS iter 13: -2703.64281081243234 -8.05115e-07 9.49768e-07 DIIS @DF-RKS iter 14: -2703.64281111051014 -2.98078e-07 3.10974e-07 DIIS @DF-RKS iter 15: -2703.64281135873216 -2.48222e-07 1.83655e-07 DIIS @DF-RKS iter 16: -2703.64281161659164 -2.57859e-07 1.52325e-07 DIIS @DF-RKS iter 17: -2703.64281181143133 -1.94840e-07 1.57750e-07 DIIS @DF-RKS iter 18: -2703.64281205118778 -2.39756e-07 1.70874e-07 DIIS @DF-RKS iter 19: -2703.64281191176588 1.39422e-07 1.49381e-07 DIIS @DF-RKS iter 20: -2703.64281183961748 7.21484e-08 1.49029e-07 DIIS @DF-RKS iter 21: -2703.64281203297014 -1.93353e-07 1.54561e-07 DIIS @DF-RKS iter 22: -2703.64281223886928 -2.05899e-07 1.68207e-07 DIIS @DF-RKS iter 23: -2703.64281026678100 1.97209e-06 3.72092e-07 DIIS @DF-RKS iter 24: -2703.64280999249650 2.74285e-07 4.42161e-07 DIIS @DF-RKS iter 25: -2703.64280971852395 2.73973e-07 7.06292e-07 DIIS @DF-RKS iter 26: -2703.64280857579479 1.14273e-06 1.41962e-06 DIIS @DF-RKS iter 27: -2703.64280881419518 -2.38400e-07 1.43192e-06 DIIS @DF-RKS iter 28: -2703.64280944945131 -6.35256e-07 7.97965e-07 DIIS @DF-RKS iter 29: -2703.64280863464273 8.14809e-07 1.50553e-06 DIIS @DF-RKS iter 30: -2703.64280946190229 -8.27260e-07 1.41176e-06 DIIS @DF-RKS iter 31: -2703.64280922296803 2.38934e-07 2.61142e-06 DIIS @DF-RKS iter 32: -2703.64280881642617 4.06542e-07 1.86053e-06 DIIS @DF-RKS iter 33: -2703.64280848957196 3.26854e-07 7.13948e-07 DIIS @DF-RKS iter 34: -2703.64280806391798 4.25654e-07 9.97147e-07 DIIS @DF-RKS iter 35: -2703.64280623317245 1.83075e-06 2.11662e-06 DIIS @DF-RKS iter 36: -2703.64280830963935 -2.07647e-06 8.02729e-07 DIIS @DF-RKS iter 37: -2703.64280853303489 -2.23396e-07 4.93977e-07 DIIS @DF-RKS iter 38: -2703.64280861343286 -8.03980e-08 3.67976e-07 DIIS @DF-RKS iter 39: -2703.64280873836969 -1.24937e-07 2.50974e-07 DIIS @DF-RKS iter 40: -2703.64280879332455 -5.49549e-08 2.21147e-07 DIIS @DF-RKS iter 41: -2703.64280867256457 1.20760e-07 2.31909e-07 DIIS @DF-RKS iter 42: -2703.64280852742468 1.45140e-07 2.44258e-07 DIIS @DF-RKS iter 43: -2703.64280855252537 -2.51007e-08 2.08194e-07 DIIS @DF-RKS iter 44: -2703.64280848537601 6.71494e-08 2.22379e-07 DIIS @DF-RKS iter 45: -2703.64280804228474 4.43091e-07 4.87881e-07 DIIS @DF-RKS iter 46: -2703.64280882173762 -7.79453e-07 2.91219e-07 DIIS @DF-RKS iter 47: -2703.64280898995685 -1.68219e-07 3.83210e-07 DIIS @DF-RKS iter 48: -2703.64280902036808 -3.04112e-08 4.13466e-07 DIIS @DF-RKS iter 49: -2703.64280893829618 8.20719e-08 3.55761e-07 DIIS @DF-RKS iter 50: -2703.64280892156512 1.67311e-08 3.52120e-07 DIIS @DF-RKS iter 51: -2703.64280933322334 -4.11658e-07 6.14712e-07 DIIS @DF-RKS iter 52: -2703.64280945703649 -1.23813e-07 6.91710e-07 DIIS @DF-RKS iter 53: -2703.64280958999916 -1.32963e-07 7.73804e-07 DIIS @DF-RKS iter 54: -2703.64280984232801 -2.52329e-07 1.01958e-06 DIIS @DF-RKS iter 55: -2703.64280893442083 9.07907e-07 3.62586e-07 DIIS @DF-RKS iter 56: -2703.64280824061552 6.93805e-07 4.16534e-07 DIIS @DF-RKS iter 57: -2703.64280832998293 -8.93674e-08 3.67585e-07 DIIS @DF-RKS iter 58: -2703.64280768072240 6.49261e-07 7.68505e-07 DIIS @DF-RKS iter 59: -2703.64280899332289 -1.31260e-06 3.86692e-07 DIIS @DF-RKS iter 60: -2703.64280840385209 5.89471e-07 3.57142e-07 DIIS @DF-RKS iter 61: -2703.64280850207297 -9.82209e-08 3.09968e-07 DIIS @DF-RKS iter 62: -2703.64280857084577 -6.87728e-08 2.95858e-07 DIIS @DF-RKS iter 63: -2703.64280861203042 -4.11846e-08 2.96178e-07 DIIS @DF-RKS iter 64: -2703.64280870334051 -9.13101e-08 3.22997e-07 DIIS @DF-RKS iter 65: -2703.64280866100262 4.23379e-08 4.02992e-07 DIIS @DF-RKS iter 66: -2703.64280884496566 -1.83963e-07 3.17419e-07 DIIS @DF-RKS iter 67: -2703.64280895332922 -1.08364e-07 3.73832e-07 DIIS @DF-RKS iter 68: -2703.64280855275047 4.00579e-07 2.87876e-07 DIIS @DF-RKS iter 69: -2703.64280709003333 1.46272e-06 1.11327e-06 DIIS @DF-RKS iter 70: -2703.64280851990497 -1.42987e-06 2.49848e-07 DIIS @DF-RKS iter 71: -2703.64280835385853 1.66046e-07 3.45100e-07 DIIS @DF-RKS iter 72: -2703.64280825791730 9.59412e-08 3.82492e-07 DIIS @DF-RKS iter 73: -2703.64280832200984 -6.40925e-08 3.59574e-07 DIIS @DF-RKS iter 74: -2703.64280822289993 9.91099e-08 3.98743e-07 DIIS @DF-RKS iter 75: -2703.64280821024749 1.26524e-08 4.04868e-07 DIIS @DF-RKS iter 76: -2703.64280824140315 -3.11557e-08 3.85441e-07 DIIS @DF-RKS iter 77: -2703.64280820673730 3.46658e-08 4.06236e-07 DIIS @DF-RKS iter 78: -2703.64280868865262 -4.81915e-07 1.99240e-07 DIIS @DF-RKS iter 79: -2703.64280880662545 -1.17973e-07 2.39532e-07 DIIS @DF-RKS iter 80: -2703.64280933563896 -5.29014e-07 6.20005e-07 DIIS @DF-RKS iter 81: -2703.64280871652318 6.19116e-07 3.17772e-07 DIIS @DF-RKS iter 82: -2703.64280873474900 -1.82258e-08 3.48878e-07 DIIS @DF-RKS iter 83: -2703.64280869946106 3.52879e-08 3.74848e-07 DIIS @DF-RKS iter 84: -2703.64280906498743 -3.65526e-07 5.71016e-07 DIIS @DF-RKS iter 85: -2703.64280906659542 -1.60799e-09 6.14403e-07 DIIS @DF-RKS iter 86: -2703.64280904811403 1.84814e-08 6.39186e-07 DIIS @DF-RKS iter 87: -2703.64280892535407 1.22760e-07 5.54480e-07 DIIS @DF-RKS iter 88: -2703.64280810774062 8.17613e-07 7.56106e-07 DIIS @DF-RKS iter 89: -2703.64280860655435 -4.98814e-07 3.96762e-07 DIIS @DF-RKS iter 90: -2703.64280866864010 -6.20857e-08 4.03688e-07 DIIS @DF-RKS iter 91: -2703.64280880076149 -1.32121e-07 3.51716e-07 DIIS @DF-RKS iter 92: -2703.64280877222882 2.85327e-08 3.53006e-07 DIIS @DF-RKS iter 93: -2703.64280878262707 -1.03983e-08 3.50366e-07 DIIS @DF-RKS iter 94: -2703.64280876914927 1.34778e-08 3.53333e-07 DIIS @DF-RKS iter 95: -2703.64280878917089 -2.00216e-08 3.48798e-07 DIIS @DF-RKS iter 96: -2703.64280883527590 -4.61050e-08 3.49262e-07 DIIS @DF-RKS iter 97: -2703.64280898646302 -1.51187e-07 3.83647e-07 DIIS @DF-RKS iter 98: -2703.64280948167197 -4.95209e-07 7.10243e-07 DIIS @DF-RKS iter 99: -2703.64280796168259 1.51999e-06 8.44171e-07 DIIS @DF-RKS iter 100: -2703.64280865726323 -6.95581e-07 4.05149e-07 DIIS @DF-RKS iter 101: -2703.64280847521968 1.82044e-07 4.65026e-07 DIIS @DF-RKS iter 102: -2703.64280861788347 -1.42664e-07 3.91063e-07 DIIS @DF-RKS iter 103: -2703.64280863017439 -1.22909e-08 3.79219e-07 DIIS @DF-RKS iter 104: -2703.64280862476198 5.41240e-09 3.78224e-07 DIIS @DF-RKS iter 105: -2703.64280862222222 2.53976e-09 3.75181e-07 DIIS @DF-RKS iter 106: -2703.64280862138276 8.39464e-10 3.74926e-07 DIIS @DF-RKS iter 107: -2703.64280861371572 7.66704e-09 3.72322e-07 DIIS @DF-RKS iter 108: -2703.64280857212907 4.15866e-08 3.74405e-07 DIIS @DF-RKS iter 109: -2703.64280893698515 -3.64856e-07 3.17561e-07 DIIS @DF-RKS iter 110: -2703.64280729320762 1.64378e-06 9.44645e-07 DIIS @DF-RKS iter 111: -2703.64280925479670 -1.96159e-06 3.83089e-07 DIIS @DF-RKS iter 112: -2703.64280910091293 1.53884e-07 2.61341e-07 DIIS @DF-RKS iter 113: -2703.64280911924834 -1.83354e-08 2.46887e-07 DIIS @DF-RKS iter 114: -2703.64280934058343 -2.21335e-07 4.32798e-07 DIIS @DF-RKS iter 115: -2703.64280922756598 1.13017e-07 3.29065e-07 DIIS @DF-RKS iter 116: -2703.64280903802455 1.89541e-07 3.30773e-07 DIIS @DF-RKS iter 117: -2703.64280884607433 1.91950e-07 4.33067e-07 DIIS @DF-RKS iter 118: -2703.64280883133688 1.47375e-08 4.41945e-07 DIIS @DF-RKS iter 119: -2703.64280887371115 -4.23743e-08 4.58806e-07 DIIS @DF-RKS iter 120: -2703.64280886245706 1.12541e-08 4.51943e-07 DIIS @DF-RKS iter 121: -2703.64280829286236 5.69595e-07 6.76683e-07 DIIS @DF-RKS iter 122: -2703.64280843439337 -1.41531e-07 6.05541e-07 DIIS @DF-RKS iter 123: -2703.64280858187385 -1.47480e-07 4.72393e-07 DIIS @DF-RKS iter 124: -2703.64280863037720 -4.85034e-08 3.87535e-07 DIIS @DF-RKS iter 125: -2703.64280859004293 4.03343e-08 3.38333e-07 DIIS @DF-RKS iter 126: -2703.64280846744759 1.22595e-07 3.66980e-07 DIIS @DF-RKS iter 127: -2703.64280827979746 1.87650e-07 4.37563e-07 DIIS @DF-RKS iter 128: -2703.64280822208639 5.77111e-08 4.61425e-07 DIIS @DF-RKS iter 129: -2703.64280820674958 1.53368e-08 4.64763e-07 DIIS @DF-RKS iter 130: -2703.64280818484031 2.19093e-08 4.76412e-07 DIIS @DF-RKS iter 131: -2703.64280861207180 -4.27231e-07 2.55515e-07 DIIS @DF-RKS iter 132: -2703.64280859734845 1.47234e-08 2.38313e-07 DIIS @DF-RKS iter 133: -2703.64280860615554 -8.80709e-09 2.41921e-07 DIIS @DF-RKS iter 134: -2703.64280860158033 4.57521e-09 2.41444e-07 DIIS @DF-RKS iter 135: -2703.64280868922833 -8.76480e-08 2.44650e-07 DIIS @DF-RKS iter 136: -2703.64280916630742 -4.77079e-07 5.15219e-07 DIIS @DF-RKS iter 137: -2703.64280913025095 3.60565e-08 4.77015e-07 DIIS @DF-RKS iter 138: -2703.64280894295871 1.87292e-07 3.76512e-07 DIIS @DF-RKS iter 139: -2703.64281007173122 -1.12877e-06 1.16243e-06 DIIS @DF-RKS iter 140: -2703.64281072822405 -6.56493e-07 1.87052e-06 DIIS @DF-RKS iter 141: -2703.64280818880934 2.53941e-06 4.80026e-07 DIIS @DF-RKS iter 142: -2703.64280657507197 1.61374e-06 1.33601e-06 DIIS @DF-RKS iter 143: -2703.64280833967496 -1.76460e-06 3.81703e-07 DIIS @DF-RKS iter 144: -2703.64280834407418 -4.39923e-09 3.81936e-07 DIIS @DF-RKS iter 145: -2703.64280839395997 -4.98858e-08 3.61840e-07 DIIS @DF-RKS iter 146: -2703.64280840720039 -1.32404e-08 3.56178e-07 DIIS @DF-RKS iter 147: -2703.64280838276909 2.44313e-08 3.70833e-07 DIIS @DF-RKS iter 148: -2703.64280838769128 -4.92219e-09 3.68087e-07 DIIS @DF-RKS iter 149: -2703.64280840232595 -1.46347e-08 3.60333e-07 DIIS @DF-RKS iter 150: -2703.64280842271319 -2.03872e-08 3.49827e-07 DIIS @DF-RKS iter 151: -2703.64280934732597 -9.24613e-07 7.02518e-07 DIIS @DF-RKS iter 152: -2703.64280721765135 2.12967e-06 9.92725e-07 DIIS @DF-RKS iter 153: -2703.64280863569820 -1.41805e-06 3.86202e-07 DIIS @DF-RKS iter 154: -2703.64280881434161 -1.78643e-07 4.73493e-07 DIIS @DF-RKS iter 155: -2703.64280794486967 8.69472e-07 5.66947e-07 DIIS @DF-RKS iter 156: -2703.64280759884059 3.46029e-07 7.07748e-07 DIIS @DF-RKS iter 157: -2703.64280787185271 -2.73012e-07 5.86401e-07 DIIS @DF-RKS iter 158: -2703.64280799614062 -1.24288e-07 5.16218e-07 DIIS @DF-RKS iter 159: -2703.64280795355580 4.25848e-08 5.24687e-07 DIIS @DF-RKS iter 160: -2703.64280797545462 -2.18988e-08 5.12176e-07 DIIS @DF-RKS iter 161: -2703.64280778150805 1.93947e-07 6.09012e-07 DIIS @DF-RKS iter 162: -2703.64280779266846 -1.11604e-08 5.55607e-07 DIIS @DF-RKS iter 163: -2703.64280782627429 -3.36058e-08 5.36287e-07 DIIS @DF-RKS iter 164: -2703.64280768802701 1.38247e-07 6.10343e-07 DIIS @DF-RKS iter 165: -2703.64280848080170 -7.92775e-07 1.69809e-07 DIIS @DF-RKS iter 166: -2703.64280855130482 -7.05031e-08 1.62717e-07 DIIS @DF-RKS iter 167: -2703.64280885995095 -3.08646e-07 2.95584e-07 DIIS @DF-RKS iter 168: -2703.64280900714039 -1.47189e-07 3.84873e-07 DIIS @DF-RKS iter 169: -2703.64280848720955 5.19931e-07 2.98945e-07 DIIS @DF-RKS iter 170: -2703.64280847170903 1.55005e-08 3.07605e-07 DIIS @DF-RKS iter 171: -2703.64280846243082 9.27821e-09 3.15522e-07 DIIS @DF-RKS iter 172: -2703.64280843449751 2.79333e-08 3.29233e-07 DIIS @DF-RKS iter 173: -2703.64280853006721 -9.55697e-08 2.96273e-07 DIIS @DF-RKS iter 174: -2703.64280844646919 8.35980e-08 3.33237e-07 DIIS @DF-RKS iter 175: -2703.64280813072401 3.15745e-07 5.75138e-07 DIIS @DF-RKS iter 176: -2703.64280843710822 -3.06384e-07 4.37518e-07 DIIS @DF-RKS iter 177: -2703.64280860574854 -1.68640e-07 3.92855e-07 DIIS @DF-RKS iter 178: -2703.64280867298021 -6.72317e-08 3.74546e-07 DIIS @DF-RKS iter 179: -2703.64281012514948 -1.45217e-06 1.41761e-06 DIIS @DF-RKS iter 180: -2703.64280925312687 8.72023e-07 9.60080e-07 DIIS @DF-RKS iter 181: -2703.64280916234884 9.07780e-08 8.77708e-07 DIIS @DF-RKS iter 182: -2703.64280920535066 -4.30018e-08 9.20179e-07 DIIS @DF-RKS iter 183: -2703.64280907361172 1.31739e-07 7.78115e-07 DIIS @DF-RKS iter 184: -2703.64280899853293 7.50788e-08 7.05400e-07 DIIS @DF-RKS iter 185: -2703.64280896724358 3.12893e-08 7.36826e-07 DIIS @DF-RKS iter 186: -2703.64280872778454 2.39459e-07 8.29599e-07 DIIS @DF-RKS iter 187: -2703.64280815472785 5.73057e-07 7.48712e-07 DIIS @DF-RKS iter 188: -2703.64280929422785 -1.13950e-06 1.00515e-06 DIIS @DF-RKS iter 189: -2703.64280979346495 -4.99237e-07 2.00168e-06 DIIS @DF-RKS iter 190: -2703.64280857006179 1.22340e-06 6.09458e-07 DIIS @DF-RKS iter 191: -2703.64280846761812 1.02444e-07 6.16605e-07 DIIS @DF-RKS iter 192: -2703.64280900023459 -5.32616e-07 6.55498e-07 DIIS @DF-RKS iter 193: -2703.64281075988583 -1.75965e-06 2.24214e-06 DIIS @DF-RKS iter 194: -2703.64280928728340 1.47260e-06 1.47331e-07 DIIS @DF-RKS iter 195: -2703.64280926280344 2.44800e-08 1.12175e-07 DIIS @DF-RKS iter 196: -2703.64280944114989 -1.78346e-07 3.62608e-07 DIIS @DF-RKS iter 197: -2703.64280987072334 -4.29573e-07 6.20499e-07 DIIS @DF-RKS iter 198: -2703.64280830023199 1.57049e-06 3.86898e-07 DIIS @DF-RKS iter 199: -2703.64280797174479 3.28487e-07 6.67714e-07 DIIS @DF-RKS iter 200: -2703.64280829342079 -3.21676e-07 4.42651e-07 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176166} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 25 September 2024 08:34PM Process ID: 1038 Host: openff-qca-qm-jw-phos-dc7495cbc-492kq PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.646978925918527, -9.063804732797504, -0.1835399370184886, -6.23835479391135, -8.622249105263323, 0.669859564009939, -4.4688232769850496, -10.458799306718099, 0.5528660752521003, -2.12385738269605, -9.879660501244507, 1.4068416809619937, -1.2842350496026391, -7.717757103804574, 2.3920591791483603, -3.1038878446281073, -5.923109898412907, 2.4967268524064874, -5.603970264593216, -6.240226477834433, 1.648074057520614, -6.993804319089215, -4.066148330184137, 1.970126200040661, -5.386320644218867, -2.449236339830146, 3.0165678769547255, -3.0075304543051407, -3.499941326725794, 3.411993382347437, -0.7223154951844396, -2.178338585428524, 4.399485172728777, 0.3028560700834391, -3.5445224343486976, 5.568661248996562, 1.0066823959176174, -1.1976533107129814, 2.288331060650008, 2.7199976180124166, -3.032410077034302, 1.322140361325232, -0.226738711953924, -0.505234681215372, 0.7581920522629546, 2.2845715724191495, 1.0520701938125347, 3.6576068392006214, 4.106346803353554, 0.12651978196381303, 5.320666353685926, 6.952615607181054, 2.0603500732301554, 5.731531773094193, 8.703639977298367, 0.13942278932127178, 7.023642470581615, 6.004618628207333, 4.253976934451261, 7.388628660528981, 7.606265022913168, 2.784093703372918, 2.9815975318795824, 3.125235262532108, 2.392348383286969, 2.3110659987200464, -0.05249550580742367, 2.1544507519295015, 5.055167159617399, -1.7409717449290798, 3.9182197776114096, 3.499297320514852, -3.8964811056046975, 4.674665414129801, 4.945749474529235, -6.253462766069658, 6.135731898344186, 3.4093765318883054, -8.329104274174467, 3.7297143168231264, 3.5459510322767644, -11.420660505768579, 3.367221379422269, 3.9077339491456304, -11.30685136885662, 0.23325423149692634, 4.502146417713525, -10.426488449823392, -0.4364449771748777, 6.940715753248371, -12.785508918583458, 3.6057771030001673, 1.4190877428183806, -12.412003286363792, 4.635646902128452, 6.267060112139971, -5.45457573597734, 6.452766663896718, 0.6863811808152075, -7.12729146989962, 8.319938157566611, 4.990791193313379, 0.5823213883317012, 3.0353613759463416, 6.804161966145403, -1.5681070717109655, -0.08670464176048115, 5.764952650767526, -9.133267530546368, -10.869764296883375, -0.5369131885784159, -9.96939014142855, -7.717499943428055, 0.1194352020291201, -0.7421492572832821, -11.404979614132754, 1.269736440318195, -5.830092361498568, -0.5133694684477891, 3.525344940699894, 1.8221767502116606, -4.630805593665084, 1.2335010681803116, -2.356961930130993, 2.9841065280778527, 1.7526019644891957, -0.6266508044562724, 5.578559775364083, 2.9556933002110735, -10.46450686625489, -2.5102814033962795, 7.063547514940987, -11.623170846383188, 0.39654887747977036, 8.421993221294024, -8.481582993129475, 0.21332252682175998, 7.2719521184155305], 'id': 122268029, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpcicjn0ty_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-492kq *** at Wed Sep 25 20:34:49 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.646978925919 -9.063804732798 -0.183539937018 14.003074004430 C -6.238354793911 -8.622249105263 0.669859564010 12.000000000000 N -4.468823276985 -10.458799306718 0.552866075252 14.003074004430 C -2.123857382696 -9.879660501245 1.406841680962 12.000000000000 N -1.284235049603 -7.717757103805 2.392059179148 14.003074004430 C -3.103887844628 -5.923109898413 2.496726852406 12.000000000000 C -5.603970264593 -6.240226477834 1.648074057521 12.000000000000 N -6.993804319089 -4.066148330184 1.970126200041 14.003074004430 C -5.386320644219 -2.449236339830 3.016567876955 12.000000000000 N -3.007530454305 -3.499941326726 3.411993382347 14.003074004430 C -0.722315495184 -2.178338585429 4.399485172729 12.000000000000 H 0.302856070083 -3.544522434349 5.568661248997 1.007825032230 C 1.006682395918 -1.197653310713 2.288331060650 12.000000000000 O 2.719997618012 -3.032410077034 1.322140361325 15.994914619570 H -0.226738711954 -0.505234681215 0.758192052263 1.007825032230 C 2.284571572419 1.052070193813 3.657606839201 12.000000000000 O 4.106346803354 0.126519781964 5.320666353686 15.994914619570 P 6.952615607181 2.060350073230 5.731531773094 30.973761998420 O 8.703639977298 0.139422789321 7.023642470582 15.994914619570 O 6.004618628207 4.253976934451 7.388628660529 15.994914619570 O 7.606265022913 2.784093703373 2.981597531880 15.994914619570 H 3.125235262532 2.392348383287 2.311065998720 1.007825032230 C -0.052495505807 2.154450751930 5.055167159617 12.000000000000 C -1.740971744929 3.918219777611 3.499297320515 12.000000000000 O -3.896481105605 4.674665414130 4.945749474529 15.994914619570 P -6.253462766070 6.135731898344 3.409376531888 30.973761998420 O -8.329104274174 3.729714316823 3.545951032277 15.994914619570 P -11.420660505769 3.367221379422 3.907733949146 30.973761998420 O -11.306851368857 0.233254231497 4.502146417714 15.994914619570 C -10.426488449823 -0.436444977175 6.940715753248 12.000000000000 O -12.785508918583 3.605777103000 1.419087742818 15.994914619570 O -12.412003286364 4.635646902128 6.267060112140 15.994914619570 O -5.454575735977 6.452766663897 0.686381180815 15.994914619570 O -7.127291469900 8.319938157567 4.990791193313 15.994914619570 H 0.582321388332 3.035361375946 6.804161966145 1.007825032230 O -1.568107071711 -0.086704641760 5.764952650768 15.994914619570 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-26 23:55 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	220	70	0	28	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19356	169	0	107	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 34 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175802, 137175805, 137175807, 137175812, 137175820, 137175835, 137175836, 137175837, 137175839, 137175840, 137176016, 137176019, 137176020, 137176023, 137176026, 137176028, 137176055, 137176057, 137176058, 137176060, 137176076, 137176077, 137176079, 137176098, 137176100, 137176125, 137176131, 137176138, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150} ------------------------------------- ------------------------------------- count : 14 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175495, 137175502, 137175764, 137175959, 137190303, 137230744, 137589884, 137868191, 137937470, 138306029, 138334340, 138411498, 138430410, 138452453} ------------------------------------- ------------------------------------- count : 6 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176044, 137176109, 137176083, 137176085, 137176089, 137176090} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 26 September 2024 03:58PM Process ID: 1338 Host: openff-qca-qm-jw-phos-dc7495cbc-jc678 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.646992531533447, -9.063994737554395, -0.18328898637284252, -6.238367372389014, -8.622255465315291, 0.6700105778129993, -4.46872701326267, -10.458677539166892, 0.5527617757828261, -2.1237662885223396, -9.879398291616056, 1.4066545753407436, -1.284230981012406, -7.717535202003194, 2.392035504592591, -3.104030701815009, -5.923044818505144, 2.496968206422934, -5.604132629306479, -6.240240545072362, 1.6483578507821437, -6.994086122090273, -4.066258300133164, 1.97054065036715, -5.386659201019519, -2.449334763813168, 3.017071478535791, -3.0077612506428295, -3.4999107418700883, 3.412359287314542, -0.7224997045443169, -2.178253829301358, 4.39976864873124, 0.30262177161486076, -3.54439594010529, 5.569066603483552, 1.0066298053031837, -1.1978995928026268, 2.2885515662036955, 2.719915735456096, -3.0328399352296267, 1.32263685923178, -0.22672877074261533, -0.5056550517725238, 0.7582790391722808, 2.2845272741341898, 1.0520079755404639, 3.6575601420334634, 4.106266841662506, 0.1267293296912008, 5.320819138070279, 6.952393639968008, 2.0608225442151165, 5.731578748035906, 8.703509402728798, 0.14011565557521358, 7.023896578138238, 6.004166242788052, 4.254497612738159, 7.388491260130143, 7.606029345451855, 2.784388346364621, 2.9815845655480375, 3.1252062201073247, 2.392088019939325, 2.3108298553935924, -0.05257700060671683, 2.1546095826494196, 5.054866583977173, -1.7410170115488017, 3.9181351852296364, 3.4986462107922125, -3.896569345532046, 4.674776790905413, 4.944939343791039, -6.253599116810496, 6.13557434641076, 3.4083441405698593, -8.329387529926302, 3.7297199054572596, 3.5457263467134403, -11.420885426126244, 3.3674828121988516, 3.9083669722326038, -11.307161187680368, 0.23346295348067858, 4.502631859671131, -10.426163162189708, -0.4364469484931304, 6.94091799262372, -12.786301575786895, 3.6061743682112692, 1.4200438793697523, -12.41150101823789, 4.636023917757171, 6.2679404836486485, -5.454992415842689, 6.4518495480041524, 0.6851730450136768, -7.1271478268912585, 8.320267625706112, 4.9892420109401865, 0.5822469001805669, 3.035753696791603, 6.803745715471466, -1.56819535318186, -0.08644532314497871, 5.765018440387385, -9.133251510307423, -10.869955202799776, -0.5367094175746051, -9.96946077944351, -7.7178132672604605, 0.12001535323617728, -0.7419363612086144, -11.404588027361903, 1.2693053799040601, -5.830531767327173, -0.5135185754145357, 3.525976443299795, 1.822090429017297, -4.631266156486818, 1.2344538145094428, -2.3568825715402784, 2.983842476262409, 1.752006285479233, -0.6266720203692302, 5.5784254306862655, 2.954913490998312, -10.46427352724249, -2.5102957195361606, 7.063612346329811, -11.622368293113865, 0.3965270232771925, 8.422594331129947, -8.481108726920764, 0.213149528588451, 7.271631275846155], 'id': 122268029, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpfa3twgsv_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-jc678 *** at Thu Sep 26 15:58:36 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.646992531533 -9.063994737554 -0.183288986373 14.003074004430 C -6.238367372389 -8.622255465315 0.670010577813 12.000000000000 N -4.468727013263 -10.458677539167 0.552761775783 14.003074004430 C -2.123766288522 -9.879398291616 1.406654575341 12.000000000000 N -1.284230981012 -7.717535202003 2.392035504593 14.003074004430 C -3.104030701815 -5.923044818505 2.496968206423 12.000000000000 C -5.604132629306 -6.240240545072 1.648357850782 12.000000000000 N -6.994086122090 -4.066258300133 1.970540650367 14.003074004430 C -5.386659201020 -2.449334763813 3.017071478536 12.000000000000 N -3.007761250643 -3.499910741870 3.412359287315 14.003074004430 C -0.722499704544 -2.178253829301 4.399768648731 12.000000000000 H 0.302621771615 -3.544395940105 5.569066603484 1.007825032230 C 1.006629805303 -1.197899592803 2.288551566204 12.000000000000 O 2.719915735456 -3.032839935230 1.322636859232 15.994914619570 H -0.226728770743 -0.505655051773 0.758279039172 1.007825032230 C 2.284527274134 1.052007975540 3.657560142033 12.000000000000 O 4.106266841663 0.126729329691 5.320819138070 15.994914619570 P 6.952393639968 2.060822544215 5.731578748036 30.973761998420 O 8.703509402729 0.140115655575 7.023896578138 15.994914619570 O 6.004166242788 4.254497612738 7.388491260130 15.994914619570 O 7.606029345452 2.784388346365 2.981584565548 15.994914619570 H 3.125206220107 2.392088019939 2.310829855394 1.007825032230 C -0.052577000607 2.154609582649 5.054866583977 12.000000000000 C -1.741017011549 3.918135185230 3.498646210792 12.000000000000 O -3.896569345532 4.674776790905 4.944939343791 15.994914619570 P -6.253599116810 6.135574346411 3.408344140570 30.973761998420 O -8.329387529926 3.729719905457 3.545726346713 15.994914619570 P -11.420885426126 3.367482812199 3.908366972233 30.973761998420 O -11.307161187680 0.233462953481 4.502631859671 15.994914619570 C -10.426163162190 -0.436446948493 6.940917992624 12.000000000000 O -12.786301575787 3.606174368211 1.420043879370 15.994914619570 O -12.411501018238 4.636023917757 6.267940483649 15.994914619570 O -5.454992415843 6.451849548004 0.685173045014 15.994914619570 O -7.127147826891 8.320267625706 4.989242010940 15.994914619570 H 0.582246900181 3.035753696792 6.803745715471 1.007825032230 O -1.568195353182 -0.086445323145 5.765018440387 15.994914619570 H -9.133251510307 -10.869955202800 -0.536709417575 1.007825032230 H -9.969460779444 -7.717813267260 0.120015353236 1.007825032230 H -0.741936361209 -11.404588027362 1.269305379904 1.007825032230 H -5.830531767327 -0.513518575415 3.525976443300 1.007825032230 H 1.822090429017 -4.631266156487 1.234453814509 1.007825032230 H -2.356882571540 2.983842476262 1.752006285479 1.007825032230 H -0.626672020369 5.578425430686 2.954913490998 1.007825032230 H -10.464273527242 -2.510295719536 7.063612346330 1.007825032230 H -11.622368293114 0.396527023277 8.422594331130 1.007825032230 H -8.481108726921 0.213149528588 7.271631275846 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00293 B = 0.00181 C = 0.00150 [cm^-1] Rotational constants: A = 87.91870 B = 54.30349 C = 45.03711 [MHz] Nuclear repulsion = 4155.367516667524797 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of Cartesian functions: 520 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 937825 Total Blocks = 6560 Max Points = 256 Max Functions = 317 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 3.477 GiB; user supplied 18.538 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 18982 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.8812 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 923 Number of basis functions: 2847 Number of Cartesian functions: 3398 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 5.462 [GiB]. Minimum eigenvalue in the overlap matrix is 8.6973034108E-04. Reciprocal condition number of the overlap matrix is 1.2294750019E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 488 488 ------------------------- Total 488 488 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2702.94352624289968 -2.70294e+03 0.00000e+00 @DF-RKS iter 1: -2701.21631803830178 1.72721e+00 4.76663e-03 ADIIS/DIIS @DF-RKS iter 2: -2683.95731613556063 1.72590e+01 9.01609e-03 ADIIS/DIIS @DF-RKS iter 3: -2658.55708954072907 2.54002e+01 1.11136e-02 ADIIS/DIIS @DF-RKS iter 4: -2703.22626196120245 -4.46692e+01 1.90467e-03 ADIIS/DIIS @DF-RKS iter 5: -2703.51086942015263 -2.84607e-01 1.07382e-03 ADIIS/DIIS @DF-RKS iter 6: -2703.61754872350184 -1.06679e-01 6.43506e-04 ADIIS/DIIS @DF-RKS iter 7: -2703.65530542810984 -3.77567e-02 4.40013e-04 ADIIS/DIIS @DF-RKS iter 8: -2703.67895807074547 -2.36526e-02 1.44475e-04 ADIIS/DIIS @DF-RKS iter 9: -2703.68082580881219 -1.86774e-03 6.79201e-05 DIIS @DF-RKS iter 10: -2703.68134016428712 -5.14355e-04 2.29293e-05 DIIS @DF-RKS iter 11: -2703.68139396160450 -5.37973e-05 6.47802e-06 DIIS @DF-RKS iter 12: -2703.68139810416596 -4.14256e-06 2.64777e-06 DIIS @DF-RKS iter 13: -2703.68139902616349 -9.21998e-07 8.51122e-07 DIIS @DF-RKS iter 14: -2703.68139937433807 -3.48175e-07 3.47615e-07 DIIS @DF-RKS iter 15: -2703.68139969947515 -3.25137e-07 1.90249e-07 DIIS @DF-RKS iter 16: -2703.68140002539849 -3.25923e-07 1.93989e-07 DIIS @DF-RKS iter 17: -2703.68140030444465 -2.79046e-07 1.96455e-07 DIIS @DF-RKS iter 18: -2703.68140019030534 1.14139e-07 1.90170e-07 DIIS @DF-RKS iter 19: -2703.68139947496047 7.15345e-07 1.85822e-07 DIIS @DF-RKS iter 20: -2703.68139769116215 1.78380e-06 5.19129e-07 DIIS @DF-RKS iter 21: -2703.68139804409066 -3.52929e-07 4.16742e-07 DIIS @DF-RKS iter 22: -2703.68139677606132 1.26803e-06 1.12541e-06 DIIS @DF-RKS iter 23: -2703.68139686457062 -8.85093e-08 1.01690e-06 DIIS @DF-RKS iter 24: -2703.68139725122091 -3.86650e-07 6.25375e-07 DIIS @DF-RKS iter 25: -2703.68139574928546 1.50194e-06 1.62935e-06 DIIS @DF-RKS iter 26: -2703.68139632909424 -5.79809e-07 3.69414e-07 DIIS @DF-RKS iter 27: -2703.68139557982067 7.49274e-07 6.37760e-07 DIIS @DF-RKS iter 28: -2703.68139330800523 2.27182e-06 2.25344e-06 DIIS @DF-RKS iter 29: -2703.68139502292570 -1.71492e-06 1.36130e-06 DIIS @DF-RKS iter 30: -2703.68139595545927 -9.32534e-07 5.98344e-07 DIIS @DF-RKS iter 31: -2703.68139637626473 -4.20805e-07 3.05121e-07 DIIS @DF-RKS iter 32: -2703.68139645976908 -8.35043e-08 3.02195e-07 DIIS @DF-RKS iter 33: -2703.68139642300639 3.67627e-08 3.05700e-07 DIIS @DF-RKS iter 34: -2703.68139598386097 4.39145e-07 3.24870e-07 DIIS @DF-RKS iter 35: -2703.68139454767334 1.43619e-06 9.85758e-07 DIIS @DF-RKS iter 36: -2703.68139646731743 -1.91964e-06 3.74668e-07 DIIS @DF-RKS iter 37: -2703.68139741303912 -9.45722e-07 9.92910e-07 DIIS @DF-RKS iter 38: -2703.68139543030111 1.98274e-06 6.44233e-07 DIIS @DF-RKS iter 39: -2703.68139560989539 -1.79594e-07 6.27851e-07 DIIS @DF-RKS iter 40: -2703.68139581990954 -2.10014e-07 5.67241e-07 DIIS @DF-RKS iter 41: -2703.68139575472514 6.51844e-08 6.04869e-07 DIIS @DF-RKS iter 42: -2703.68139589393695 -1.39212e-07 5.58686e-07 DIIS @DF-RKS iter 43: -2703.68139589491784 -9.80890e-10 5.63936e-07 DIIS @DF-RKS iter 44: -2703.68139584099663 5.39212e-08 5.85598e-07 DIIS @DF-RKS iter 45: -2703.68139581882133 2.21753e-08 6.17389e-07 DIIS @DF-RKS iter 46: -2703.68139724003186 -1.42121e-06 1.09428e-06 DIIS @DF-RKS iter 47: -2703.68139588616941 1.35386e-06 8.22657e-07 DIIS @DF-RKS iter 48: -2703.68139631990516 -4.33736e-07 7.59261e-07 DIIS @DF-RKS iter 49: -2703.68139629144616 2.84590e-08 7.90153e-07 DIIS @DF-RKS iter 50: -2703.68139591123145 3.80215e-07 9.17341e-07 DIIS @DF-RKS iter 51: -2703.68139593348633 -2.22549e-08 8.68813e-07 DIIS @DF-RKS iter 52: -2703.68139591527734 1.82090e-08 9.05118e-07 DIIS @DF-RKS iter 53: -2703.68139598351763 -6.82403e-08 1.01713e-06 DIIS @DF-RKS iter 54: -2703.68139571653637 2.66981e-07 1.10046e-06 DIIS @DF-RKS iter 55: -2703.68139561716634 9.93700e-08 1.22484e-06 DIIS @DF-RKS iter 56: -2703.68139507705109 5.40115e-07 1.41890e-06 DIIS @DF-RKS iter 57: -2703.68139656299218 -1.48594e-06 4.32452e-07 DIIS @DF-RKS iter 58: -2703.68139702594181 -4.62950e-07 6.02636e-07 DIIS @DF-RKS iter 59: -2703.68139727346625 -2.47524e-07 6.71491e-07 DIIS @DF-RKS iter 60: -2703.68139642567894 8.47787e-07 5.48593e-07 DIIS @DF-RKS iter 61: -2703.68139570465200 7.21027e-07 8.00951e-07 DIIS @DF-RKS iter 62: -2703.68139514146105 5.63191e-07 1.11584e-06 DIIS @DF-RKS iter 63: -2703.68139509311868 4.83424e-08 1.09649e-06 DIIS @DF-RKS iter 64: -2703.68139469981907 3.93300e-07 1.27319e-06 DIIS @DF-RKS iter 65: -2703.68139530115241 -6.01333e-07 9.90335e-07 DIIS @DF-RKS iter 66: -2703.68139562624492 -3.25093e-07 8.05431e-07 DIIS @DF-RKS iter 67: -2703.68139583271522 -2.06470e-07 7.23470e-07 DIIS @DF-RKS iter 68: -2703.68139655394862 -7.21233e-07 6.31807e-07 DIIS @DF-RKS iter 69: -2703.68139651531692 3.86317e-08 6.39262e-07 DIIS @DF-RKS iter 70: -2703.68139748380963 -9.68493e-07 8.97441e-07 DIIS @DF-RKS iter 71: -2703.68139649960813 9.84202e-07 6.01385e-07 DIIS @DF-RKS iter 72: -2703.68139595121147 5.48397e-07 7.22080e-07 DIIS @DF-RKS iter 73: -2703.68139603291729 -8.17058e-08 7.52241e-07 DIIS @DF-RKS iter 74: -2703.68139593014121 1.02776e-07 8.37431e-07 DIIS @DF-RKS iter 75: -2703.68139607367493 -1.43534e-07 8.90721e-07 DIIS @DF-RKS iter 76: -2703.68139511036452 9.63310e-07 1.30098e-06 DIIS @DF-RKS iter 77: -2703.68139450076342 6.09601e-07 1.51322e-06 DIIS @DF-RKS iter 78: -2703.68139525841843 -7.57655e-07 1.05591e-06 DIIS @DF-RKS iter 79: -2703.68139557065206 -3.12234e-07 7.43257e-07 DIIS @DF-RKS iter 80: -2703.68139546899192 1.01660e-07 6.86055e-07 DIIS @DF-RKS iter 81: -2703.68139584413257 -3.75141e-07 3.28599e-07 DIIS @DF-RKS iter 82: -2703.68139576047952 8.36530e-08 3.58273e-07 DIIS @DF-RKS iter 83: -2703.68139587970472 -1.19225e-07 3.09814e-07 DIIS @DF-RKS iter 84: -2703.68139589609973 -1.63950e-08 3.10691e-07 DIIS @DF-RKS iter 85: -2703.68139604340467 -1.47305e-07 2.86358e-07 DIIS @DF-RKS iter 86: -2703.68139640266418 -3.59260e-07 3.34540e-07 DIIS @DF-RKS iter 87: -2703.68139655044024 -1.47776e-07 3.16644e-07 DIIS @DF-RKS iter 88: -2703.68139682600577 -2.75566e-07 2.54948e-07 DIIS @DF-RKS iter 89: -2703.68139788709914 -1.06109e-06 8.85792e-07 DIIS @DF-RKS iter 90: -2703.68139585515110 2.03195e-06 2.81598e-07 DIIS @DF-RKS iter 91: -2703.68139398706535 1.86809e-06 1.30349e-06 DIIS @DF-RKS iter 92: -2703.68139716929500 -3.18223e-06 4.39611e-07 DIIS @DF-RKS iter 93: -2703.68139755385073 -3.84556e-07 6.27750e-07 DIIS @DF-RKS iter 94: -2703.68139784766254 -2.93812e-07 7.61625e-07 DIIS @DF-RKS iter 95: -2703.68139589022257 1.95744e-06 4.94463e-08 DIIS @DF-RKS iter 96: -2703.68139596169294 -7.14704e-08 4.63848e-08 DIIS @DF-RKS iter 97: -2703.68139589749671 6.41962e-08 4.84551e-08 DIIS @DF-RKS iter 98: -2703.68139623905427 -3.41558e-07 6.55652e-08 DIIS @DF-RKS iter 99: -2703.68139774934434 -1.51029e-06 1.04437e-06 DIIS @DF-RKS iter 100: -2703.68139986116739 -2.11182e-06 3.93863e-06 DIIS @DF-RKS iter 101: -2703.68139416202166 5.69915e-06 7.81982e-07 DIIS @DF-RKS iter 102: -2703.68139050994387 3.65208e-06 1.91923e-06 DIIS @DF-RKS iter 103: -2703.68139537913794 -4.86919e-06 2.83366e-07 DIIS @DF-RKS iter 104: -2703.68139546737530 -8.82374e-08 3.73641e-07 DIIS @DF-RKS iter 105: -2703.68139621229602 -7.44921e-07 4.48944e-07 DIIS @DF-RKS iter 106: -2703.68139623017350 -1.78775e-08 5.02390e-07 DIIS @DF-RKS iter 107: -2703.68139620942384 2.07497e-08 5.70972e-07 DIIS @DF-RKS iter 108: -2703.68139623488469 -2.54608e-08 6.12390e-07 DIIS @DF-RKS iter 109: -2703.68139625568438 -2.07997e-08 6.11461e-07 DIIS @DF-RKS iter 110: -2703.68139627033588 -1.46515e-08 6.16337e-07 DIIS @DF-RKS iter 111: -2703.68139600786481 2.62471e-07 3.04388e-07 DIIS @DF-RKS iter 112: -2703.68139608556794 -7.77031e-08 3.24265e-07 DIIS @DF-RKS iter 113: -2703.68139716212772 -1.07656e-06 9.55718e-07 DIIS @DF-RKS iter 114: -2703.68139646127975 7.00848e-07 6.71161e-07 DIIS @DF-RKS iter 115: -2703.68139432027874 2.14100e-06 1.40790e-06 DIIS @DF-RKS iter 116: -2703.68139651180400 -2.19153e-06 3.33674e-07 DIIS @DF-RKS iter 117: -2703.68139639737865 1.14425e-07 6.60155e-07 DIIS @DF-RKS iter 118: -2703.68139633963892 5.77397e-08 7.19348e-07 DIIS @DF-RKS iter 119: -2703.68139631948134 2.01576e-08 7.24433e-07 DIIS @DF-RKS iter 120: -2703.68139636583328 -4.63519e-08 7.30439e-07 DIIS @DF-RKS iter 121: -2703.68139635126136 1.45719e-08 7.26681e-07 DIIS @DF-RKS iter 122: -2703.68139637926788 -2.80065e-08 7.20631e-07 DIIS @DF-RKS iter 123: -2703.68139660031693 -2.21049e-07 5.89289e-07 DIIS @DF-RKS iter 124: -2703.68139763236650 -1.03205e-06 9.63773e-07 DIIS @DF-RKS iter 125: -2703.68139621946557 1.41290e-06 7.70202e-07 DIIS @DF-RKS iter 126: -2703.68139355802668 2.66144e-06 2.20655e-06 DIIS @DF-RKS iter 127: -2703.68139569045479 -2.13243e-06 9.42766e-07 DIIS @DF-RKS iter 128: -2703.68139577195370 -8.14989e-08 7.34117e-07 DIIS @DF-RKS iter 129: -2703.68139566909667 1.02857e-07 7.05602e-07 DIIS @DF-RKS iter 130: -2703.68139556541746 1.03679e-07 7.28246e-07 DIIS @DF-RKS iter 131: -2703.68139549419766 7.12198e-08 7.49982e-07 DIIS @DF-RKS iter 132: -2703.68139555908965 -6.48920e-08 7.37747e-07 DIIS @DF-RKS iter 133: -2703.68139484260337 7.16486e-07 1.00963e-06 DIIS @DF-RKS iter 134: -2703.68139502249414 -1.79891e-07 9.61317e-07 DIIS @DF-RKS iter 135: -2703.68139460028578 4.22208e-07 7.80946e-07 DIIS @DF-RKS iter 136: -2703.68139442643724 1.73849e-07 8.77336e-07 DIIS @DF-RKS iter 137: -2703.68139359711768 8.29320e-07 1.11679e-06 DIIS @DF-RKS iter 138: -2703.68139365810475 -6.09871e-08 1.10983e-06 DIIS @DF-RKS iter 139: -2703.68139349214744 1.65957e-07 1.18004e-06 DIIS @DF-RKS iter 140: -2703.68139363981118 -1.47664e-07 1.11344e-06 DIIS @DF-RKS iter 141: -2703.68139534588590 -1.70607e-06 3.03768e-07 DIIS @DF-RKS iter 142: -2703.68139523208538 1.13801e-07 3.42546e-07 DIIS @DF-RKS iter 143: -2703.68139518105590 5.10295e-08 3.73367e-07 DIIS @DF-RKS iter 144: -2703.68139578917135 -6.08115e-07 2.41683e-07 DIIS @DF-RKS iter 145: -2703.68139595203047 -1.62859e-07 2.40862e-07 DIIS @DF-RKS iter 146: -2703.68139736553394 -1.41350e-06 9.95612e-07 DIIS @DF-RKS iter 147: -2703.68139736750709 -1.97315e-09 1.06680e-06 DIIS @DF-RKS iter 148: -2703.68139713852270 2.28984e-07 9.66624e-07 DIIS @DF-RKS iter 149: -2703.68139654994957 5.88573e-07 7.38571e-07 DIIS @DF-RKS iter 150: -2703.68139632070279 2.29247e-07 6.63238e-07 DIIS @DF-RKS iter 151: -2703.68139640237314 -8.16704e-08 7.10055e-07 DIIS @DF-RKS iter 152: -2703.68139651227466 -1.09902e-07 7.08519e-07 DIIS @DF-RKS iter 153: -2703.68139643975155 7.25231e-08 7.17229e-07 DIIS @DF-RKS iter 154: -2703.68139359868837 2.84106e-06 1.99735e-06 DIIS @DF-RKS iter 155: -2703.68139594530294 -2.34661e-06 7.07700e-07 DIIS @DF-RKS iter 156: -2703.68139588939312 5.59098e-08 6.81500e-07 DIIS @DF-RKS iter 157: -2703.68139569825280 1.91140e-07 6.31133e-07 DIIS @DF-RKS iter 158: -2703.68139529115115 4.07102e-07 7.24758e-07 DIIS @DF-RKS iter 159: -2703.68139434145996 9.49691e-07 1.04193e-06 DIIS @DF-RKS iter 160: -2703.68139439789138 -5.64314e-08 1.00768e-06 DIIS @DF-RKS iter 161: -2703.68139494907200 -5.51181e-07 7.88898e-07 DIIS @DF-RKS iter 162: -2703.68139510672108 -1.57649e-07 7.05559e-07 DIIS @DF-RKS iter 163: -2703.68139537313164 -2.66411e-07 5.61235e-07 DIIS @DF-RKS iter 164: -2703.68139557133009 -1.98198e-07 4.62739e-07 DIIS @DF-RKS iter 165: -2703.68139598547532 -4.14145e-07 3.21012e-07 DIIS @DF-RKS iter 166: -2703.68139622114359 -2.35668e-07 3.22721e-07 DIIS @DF-RKS iter 167: -2703.68139649994509 -2.78802e-07 3.88850e-07 DIIS @DF-RKS iter 168: -2703.68139633657120 1.63374e-07 3.76030e-07 DIIS @DF-RKS iter 169: -2703.68139606402246 2.72549e-07 3.27387e-07 DIIS @DF-RKS iter 170: -2703.68139492841374 1.13561e-06 8.10135e-07 DIIS @DF-RKS iter 171: -2703.68139658888049 -1.66047e-06 3.30385e-07 DIIS @DF-RKS iter 172: -2703.68139483129016 1.75759e-06 8.03176e-07 DIIS @DF-RKS iter 173: -2703.68139193280740 2.89848e-06 1.94544e-06 DIIS @DF-RKS iter 174: -2703.68139528374104 -3.35093e-06 5.75895e-07 DIIS @DF-RKS iter 175: -2703.68139400415794 1.27958e-06 1.16098e-06 DIIS @DF-RKS iter 176: -2703.68139445948964 -4.55332e-07 9.54806e-07 DIIS @DF-RKS iter 177: -2703.68139649884188 -2.03935e-06 4.45001e-07 DIIS @DF-RKS iter 178: -2703.68139757159452 -1.07275e-06 1.04811e-06 DIIS @DF-RKS iter 179: -2703.68139543689949 2.13470e-06 5.44226e-07 DIIS @DF-RKS iter 180: -2703.68139534051033 9.63892e-08 5.97798e-07 DIIS @DF-RKS iter 181: -2703.68139526910500 7.14053e-08 6.80693e-07 DIIS @DF-RKS iter 182: -2703.68139532515306 -5.60481e-08 6.54529e-07 DIIS @DF-RKS iter 183: -2703.68139531306315 1.20899e-08 6.78198e-07 DIIS @DF-RKS iter 184: -2703.68139539438789 -8.13247e-08 6.51512e-07 DIIS @DF-RKS iter 185: -2703.68139536922672 2.51612e-08 6.72597e-07 DIIS @DF-RKS iter 186: -2703.68139551699187 -1.47765e-07 5.98654e-07 DIIS @DF-RKS iter 187: -2703.68139572051132 -2.03519e-07 7.34873e-07 DIIS @DF-RKS iter 188: -2703.68139541663322 3.03878e-07 8.36165e-07 DIIS @DF-RKS iter 189: -2703.68139669320635 -1.27657e-06 5.29650e-07 DIIS @DF-RKS iter 190: -2703.68139739242179 -6.99215e-07 8.53768e-07 DIIS @DF-RKS iter 191: -2703.68139721922444 1.73197e-07 8.19354e-07 DIIS @DF-RKS iter 192: -2703.68139763175941 -4.12535e-07 1.03277e-06 DIIS @DF-RKS iter 193: -2703.68139651548290 1.11628e-06 6.52103e-07 DIIS @DF-RKS iter 194: -2703.68139692721570 -4.11733e-07 9.33796e-07 DIIS @DF-RKS iter 195: -2703.68139685341430 7.38014e-08 1.04632e-06 DIIS @DF-RKS iter 196: -2703.68139606652130 7.86893e-07 1.37056e-06 DIIS @DF-RKS iter 197: -2703.68139595137245 1.15149e-07 1.01818e-06 DIIS @DF-RKS iter 198: -2703.68139598259722 -3.12248e-08 9.20359e-07 DIIS @DF-RKS iter 199: -2703.68139386930716 2.11329e-06 2.20225e-06 DIIS @DF-RKS iter 200: -2703.68139584994515 -1.98064e-06 9.31024e-07 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176200} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 26 September 2024 03:49PM Process ID: 378 Host: openff-qca-qm-jw-phos-dc7495cbc-2grlt PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-10.707376284312957, -4.691968701750986, -1.9403795256014948, -9.126738271489902, -2.987310766312372, -0.7262106923337598, -9.891072280341287, -0.5826379891134658, -0.4919802463086676, -8.302322620129667, 1.0606217664021982, 0.7008502112928013, -6.041029119357596, 0.5777661530427342, 1.6932740499225183, -5.341555589290849, -1.8366160606832482, 1.4327462244885953, -6.773047154640821, -3.7384834585810616, 0.23946733604393242, -5.503343829999815, -6.034598754376604, 0.2703237702465653, -3.362961403038969, -5.477285475768234, 1.461243497000273, -3.138783867278135, -3.005732194675381, 2.2178062554724374, -0.9608225143862865, -1.8945174110109246, 3.5771585644054307, -0.15970748213987795, -3.419176263463986, 4.746847597185224, 1.009048564334177, -0.768104269641737, 1.8298449257043847, 2.6640859284860117, -2.694598273853244, 0.8987414910058463, 0.08119368082859073, 0.16814324339281486, 0.22377823209074138, 2.295205588482595, 1.2162102970060509, 3.523812474083787, 4.007246458937372, -0.10656448089362729, 5.071634103254272, 6.3650958004287155, 1.442491624510795, 6.697777320325605, 7.693316910397649, -0.7970645513759945, 8.00566876682348, 4.958189545201437, 3.270048201635497, 8.449167817957845, 7.89227646473393, 2.688910201266688, 4.533940621904679, 3.324947994818052, 2.693590482808883, 2.490651337936107, -0.045404307537498426, 2.2206102268565795, 4.9927740652854675, -1.4011249437969175, 4.39692897322588, 3.6231971063755117, -3.6500824916493726, 5.160670349399943, 4.925405077137133, -5.513114458608108, 7.274189455983078, 3.5396366418983716, -4.17876749279917, 10.067760106375092, 4.033944602200878, -3.5097881466115832, 11.888081478279789, 6.502694370975931, -2.175641456558624, 14.209418346189045, 4.81051626242262, -0.018729326460552403, 13.531287826952337, 3.3664231328409833, -1.4800338265407469, 10.710023998815304, 8.097828548650172, -5.868127575806399, 13.010001180975337, 7.636400102269062, -8.02581770919686, 7.1702607845216875, 4.873891626657756, -5.343345079534047, 6.8571081568602255, 0.706068229775493, 0.4423994311414184, 2.719012690205577, 6.9334062158053875, -1.8179735895841627, 0.07632003914918846, 5.105761872131136, -12.423921662176005, -4.107389555089725, -2.524202324378476, -10.216519460605758, -6.528090809977461, -2.054899851509418, -8.942044834192581, 3.0074375900255905, 0.8691203117830715, -1.8657118195254656, -6.816830060154194, 1.8445561291824826, 3.8772288257899548, -1.8483112035362066, -0.17895634891561454, -1.987139331643884, 3.699737723454721, 1.7630035420787635, -0.12722297100909163, 6.012721342728657, 3.3912904629165315, 0.6473132363802054, 15.225942988964205, 2.361150464691417, -0.5023898465530202, 12.050171928827439, 1.999417103155168, 1.4851298132571462, 12.825733422052208, 4.6076501729242025], 'id': 122268032, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpzjmdb8ei_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-2grlt *** at Thu Sep 26 15:49:49 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -10.707376284313 -4.691968701751 -1.940379525601 14.003074004430 C -9.126738271490 -2.987310766312 -0.726210692334 12.000000000000 N -9.891072280341 -0.582637989113 -0.491980246309 14.003074004430 C -8.302322620130 1.060621766402 0.700850211293 12.000000000000 N -6.041029119358 0.577766153043 1.693274049923 14.003074004430 C -5.341555589291 -1.836616060683 1.432746224489 12.000000000000 C -6.773047154641 -3.738483458581 0.239467336044 12.000000000000 N -5.503343830000 -6.034598754377 0.270323770247 14.003074004430 C -3.362961403039 -5.477285475768 1.461243497000 12.000000000000 N -3.138783867278 -3.005732194675 2.217806255472 14.003074004430 C -0.960822514386 -1.894517411011 3.577158564405 12.000000000000 H -0.159707482140 -3.419176263464 4.746847597185 1.007825032230 C 1.009048564334 -0.768104269642 1.829844925704 12.000000000000 O 2.664085928486 -2.694598273853 0.898741491006 15.994914619570 H 0.081193680829 0.168143243393 0.223778232091 1.007825032230 C 2.295205588483 1.216210297006 3.523812474084 12.000000000000 O 4.007246458937 -0.106564480894 5.071634103254 15.994914619570 P 6.365095800429 1.442491624511 6.697777320326 30.973761998420 O 7.693316910398 -0.797064551376 8.005668766823 15.994914619570 O 4.958189545201 3.270048201635 8.449167817958 15.994914619570 O 7.892276464734 2.688910201267 4.533940621905 15.994914619570 H 3.324947994818 2.693590482809 2.490651337936 1.007825032230 C -0.045404307537 2.220610226857 4.992774065285 12.000000000000 C -1.401124943797 4.396928973226 3.623197106376 12.000000000000 O -3.650082491649 5.160670349400 4.925405077137 15.994914619570 P -5.513114458608 7.274189455983 3.539636641898 30.973761998420 O -4.178767492799 10.067760106375 4.033944602201 15.994914619570 P -3.509788146612 11.888081478280 6.502694370976 30.973761998420 O -2.175641456559 14.209418346189 4.810516262423 15.994914619570 C -0.018729326461 13.531287826952 3.366423132841 12.000000000000 O -1.480033826541 10.710023998815 8.097828548650 15.994914619570 O -5.868127575806 13.010001180975 7.636400102269 15.994914619570 O -8.025817709197 7.170260784522 4.873891626658 15.994914619570 O -5.343345079534 6.857108156860 0.706068229775 15.994914619570 H 0.442399431141 2.719012690206 6.933406215805 1.007825032230 O -1.817973589584 0.076320039149 5.105761872131 15.994914619570 H -12.423921662176 -4 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-27 12:05 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	220	68	0	30	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19423	151	0	116	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 41 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175795, 137175802, 137175804, 137175805, 137175806, 137175807, 137175812, 137175820, 137175827, 137175830, 137175835, 137175836, 137175837, 137175839, 137175840, 137176023, 137176026, 137176028, 137176047, 137176055, 137176057, 137176058, 137176060, 137176067, 137176071, 137176072, 137176076, 137176077, 137176079, 137176098, 137176100, 137176125, 137176131, 137176137, 137176138, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150} ------------------------------------- ------------------------------------- count : 17 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175495, 137175510, 137175673, 137175764, 137190303, 137230744, 137706489, 137868191, 138136308, 138261902, 138306029, 138306030, 138329292, 138411498, 138452453, 138468944} ------------------------------------- ------------------------------------- count : 7 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176102, 137176044, 137176109, 137176083, 137176085, 137176089, 137176090} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 26 September 2024 02:54PM Process ID: 948 Host: openff-qca-qm-jw-phos-dc7495cbc-jc678 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.05089302794778, -8.257926225918524, -2.16246691978104, -6.2061451113418205, -7.896236059081755, -0.35496692169090627, -5.475646858802185, -9.90763696203952, 1.0177199376574437, -3.6860312896220266, -9.454409150679599, 2.8022958568086875, -2.4946694705580303, -7.316931791061672, 3.3734855787854103, -3.223942595495332, -5.340771780548632, 1.9313384371149847, -5.129378404205869, -5.514176966696809, 0.0705800963400376, -5.56680978818401, -3.1947826691003036, -1.0352468628284095, -3.9457089414739372, -1.6817285743385506, 0.13601439720337924, -2.472009155247229, -2.8537194400117274, 1.9503169119502601, -0.5432503882443717, -1.6466426584329692, 3.6299545595093794, -0.13522891931179395, -3.0381698313770755, 5.099889960829602, 1.9464686133944853, -0.955405843911101, 2.2985518157692235, 3.4650780770961354, -3.1617775216956, 1.9877689177807143, 1.5685961229130276, -0.07285915990229595, 0.4592191666516649, 2.9007511210987267, 1.053094207973893, 4.199341084811113, 3.550098707555165, -0.23753167726444016, 6.370595521388492, 5.670711828688154, 1.1568221667688545, 8.686029774965174, 5.859609527179385, -1.0370452353054431, 10.576653368791465, 4.200631060819948, 3.5008348131667577, 9.584006428087548, 8.053897073322869, 1.6772352572884437, 7.10080268240275, 4.4308973307108666, 2.2295421031614144, 3.414846474024767, 0.43650943354856386, 2.628493252925917, 4.4666111856347746, -0.5770368708732867, 4.317991410588897, 2.3038602379714117, 1.0188918406681728, 6.338452849535821, 1.5653289164742348, -0.2764898894968794, 8.523923861808072, -0.3750200353798811, -0.812405362750162, 6.584668639212866, -2.810263142732142, -1.9591030112790264, 6.464567133292067, -5.705851949229659, -1.1544836565977972, 3.3919499268906024, -6.202245006790094, 1.459066938750218, 2.8333586359759875, -6.010110659448705, -0.41726310539125344, 8.068942146380467, -7.494378721282947, -4.800234547261835, 6.4847363220666825, -5.771612132300366, 1.8007120401923478, 10.362317459694001, -0.97101681846809, -2.7716732989432584, 9.368567370690538, 0.7128528003025834, 0.5025165975265989, 3.5776808293361397, 6.298378925730096, -1.5502491807323775, 0.6002311323869904, 4.622112089048637, -8.447362330190959, -10.049321054828473, -2.6784425183791516, -8.265464089905054, -6.834774889107852, -3.4172165508027668, -3.1556485273097885, -11.104935702222635, 3.919746333139984, -3.724095752318854, 0.31039578422379266, -0.26384109271868467, 5.180804401760229, -2.6197393325568803, 2.340417534778148, -2.4090753648385776, 5.051010988336442, 2.9550027814594206, -0.9870936263176738, 3.157166138843219, 0.6382243989975035, 1.6893880291530181, 0.7914524697939814, -6.323732547856383, 2.195129282583832, 3.307787291343549, -4.1292009242141825, 2.5645280063784712, 3.8863170212197784, -7.424136755376829], 'id': 122268031, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpz1b3jsr5_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-jc678 *** at Thu Sep 26 14:54:49 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.050893027948 -8.257926225919 -2.162466919781 14.003074004430 C -6.206145111342 -7.896236059082 -0.354966921691 12.000000000000 N -5.475646858802 -9.907636962040 1.017719937657 14.003074004430 C -3.686031289622 -9.454409150680 2.802295856809 12.000000000000 N -2.494669470558 -7.316931791062 3.373485578785 14.003074004430 C -3.223942595495 -5.340771780549 1.931338437115 12.000000000000 C -5.129378404206 -5.514176966697 0.070580096340 12.000000000000 N -5.566809788184 -3.194782669100 -1.035246862828 14.003074004430 C -3.945708941474 -1.681728574339 0.136014397203 12.000000000000 N -2.472009155247 -2.853719440012 1.950316911950 14.003074004430 C -0.543250388244 -1.646642658433 3.629954559509 12.000000000000 H -0.135228919312 -3.038169831377 5.099889960830 1.007825032230 C 1.946468613394 -0.955405843911 2.298551815769 12.000000000000 O 3.465078077096 -3.161777521696 1.987768917781 15.994914619570 H 1.568596122913 -0.072859159902 0.459219166652 1.007825032230 C 2.900751121099 1.053094207974 4.199341084811 12.000000000000 O 3.550098707555 -0.237531677264 6.370595521388 15.994914619570 P 5.670711828688 1.156822166769 8.686029774965 30.973761998420 O 5.859609527179 -1.037045235305 10.576653368791 15.994914619570 O 4.200631060820 3.500834813167 9.584006428088 15.994914619570 O 8.053897073323 1.677235257288 7.100802682403 15.994914619570 H 4.430897330711 2.229542103161 3.414846474025 1.007825032230 C 0.436509433549 2.628493252926 4.466611185635 12.000000000000 C -0.577036870873 4.317991410589 2.303860237971 12.000000000000 O 1.018891840668 6.338452849536 1.565328916474 15.994914619570 P -0.276489889497 8.523923861808 -0.375020035380 30.973761998420 O -0.812405362750 6.584668639213 -2.810263142732 15.994914619570 P -1.959103011279 6.464567133292 -5.705851949230 30.973761998420 O -1.154483656598 3.391949926891 -6.202245006790 15.994914619570 C 1.459066938750 2.833358635976 -6.010110659449 12.000000000000 O -0.417263105391 8.068942146380 -7.494378721283 15.994914619570 O -4.800234547262 6.484736322067 -5.771612132300 15.994914619570 O 1.800712040192 10.362317459694 -0.971016818468 15.994914619570 O -2.771673298943 9.368567370691 0.712852800303 15.994914619570 H 0.502516597527 3.577680829336 6.298378925730 1.007825032230 O -1.550249180732 0.600231132387 4.622112089049 15.994914619570 H -8.447362330191 -10.049321054828 -2.678442518379 1.007825032230 H -8.265464089905 -6.834774889108 -3.417216550803 1.007825032230 H -3.155648527310 -11.104935702223 3.919746333140 1.007825032230 H -3.724095752319 0.310395784224 -0.263841092719 1.007825032230 H 5.180804401760 -2.619739332557 2.340417534778 1.007825032230 H -2.409075364839 5.051010988336 2.955002781459 1.007825032230 H -0.987093626318 3.157166138843 0.638224398998 1.007825032230 H 1.689388029153 0.791452469794 -6.323732547856 1.007825032230 H 2.195129282584 3.307787291344 -4.129200924214 1.007825032230 H 2.564528006378 3.886317021220 -7.424136755377 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00326 B = 0.00279 C = 0.00174 [cm^-1] Rotational constants: A = 97.79820 B = 83.77497 C = 52.23390 [MHz] Nuclear repulsion = 4103.416232647887227 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of Cartesian functions: 520 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 939242 Total Blocks = 6532 Max Points = 256 Max Functions = 332 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 3.398 GiB; user supplied 18.672 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 19120 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.4441 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 923 Number of basis functions: 2847 Number of Cartesian functions: 3398 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 5.328 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2200339577E-04. Reciprocal condition number of the overlap matrix is 1.2940358475E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 488 488 ------------------------- Total 488 488 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2702.91147749004267 -2.70291e+03 0.00000e+00 @DF-RKS iter 1: -2701.21570751390391 1.69577e+00 4.76630e-03 DIIS/ADIIS @DF-RKS iter 2: -2683.94002457929082 1.72757e+01 8.91953e-03 DIIS/ADIIS @DF-RKS iter 3: -2659.22316141867350 2.47169e+01 1.14135e-02 DIIS/ADIIS @DF-RKS iter 4: -2700.53256653440440 -4.13094e+01 3.27849e-03 DIIS/ADIIS @DF-RKS iter 5: -2703.51421969839930 -2.98165e+00 1.10711e-03 DIIS/ADIIS @DF-RKS iter 6: -2703.59139895320368 -7.71793e-02 8.20801e-04 DIIS/ADIIS @DF-RKS iter 7: -2703.65707184099165 -6.56729e-02 3.97393e-04 DIIS/ADIIS @DF-RKS iter 8: -2703.66853339849149 -1.14616e-02 2.69774e-04 DIIS/ADIIS @DF-RKS iter 9: -2703.67635632094243 -7.82292e-03 1.68131e-04 DIIS/ADIIS @DF-RKS iter 10: -2703.68003663756690 -3.68032e-03 6.03740e-05 DIIS @DF-RKS iter 11: -2703.68042754111093 -3.90904e-04 1.47878e-05 DIIS @DF-RKS iter 12: -2703.68044677633679 -1.92352e-05 8.92603e-06 DIIS @DF-RKS iter 13: -2703.68045512048047 -8.34414e-06 1.49450e-06 DIIS @DF-RKS iter 14: -2703.68045536804902 -2.47569e-07 7.62328e-07 DIIS @DF-RKS iter 15: -2703.68045547906286 -1.11014e-07 2.37629e-07 DIIS @DF-RKS iter 16: -2703.68045553231605 -5.32532e-08 1.60655e-07 DIIS @DF-RKS iter 17: -2703.68045558091853 -4.86025e-08 6.33973e-08 DIIS @DF-RKS iter 18: -2703.68045563269106 -5.17725e-08 5.34044e-08 DIIS @DF-RKS iter 19: -2703.68045569877540 -6.60843e-08 5.62035e-08 DIIS @DF-RKS iter 20: -2703.68045571341554 -1.46401e-08 5.42334e-08 DIIS @DF-RKS iter 21: -2703.68045565914645 5.42691e-08 5.18676e-08 DIIS @DF-RKS iter 22: -2703.68045561866029 4.04862e-08 5.49391e-08 DIIS @DF-RKS iter 23: -2703.68045540325784 2.15402e-07 7.07525e-08 DIIS @DF-RKS iter 24: -2703.68045510436468 2.98893e-07 1.58466e-07 DIIS @DF-RKS iter 25: -2703.68045509470358 9.66111e-09 1.85501e-07 DIIS @DF-RKS iter 26: -2703.68045492773763 1.66966e-07 2.32116e-07 DIIS @DF-RKS iter 27: -2703.68045481622721 1.11510e-07 6.52779e-07 DIIS @DF-RKS iter 28: -2703.68045452294291 2.93284e-07 7.88853e-07 DIIS @DF-RKS iter 29: -2703.68045438565514 1.37288e-07 4.86115e-07 DIIS @DF-RKS iter 30: -2703.68045309769786 1.28796e-06 1.52496e-06 DIIS @DF-RKS iter 31: -2703.68045467222419 -1.57453e-06 2.46471e-07 DIIS @DF-RKS iter 32: -2703.68045469135495 -1.91308e-08 2.56772e-07 DIIS @DF-RKS iter 33: -2703.68045475104782 -5.96929e-08 2.52497e-07 DIIS @DF-RKS iter 34: -2703.68045485147650 -1.00429e-07 2.64184e-07 DIIS @DF-RKS iter 35: -2703.68045459762561 2.53851e-07 2.44252e-07 DIIS @DF-RKS iter 36: -2703.68045434968508 2.47941e-07 4.36747e-07 DIIS @DF-RKS iter 37: -2703.68045455378115 -2.04096e-07 2.84974e-07 DIIS @DF-RKS iter 38: -2703.68045444870995 1.05071e-07 3.79276e-07 DIIS @DF-RKS iter 39: -2703.68045462532564 -1.76616e-07 2.84221e-07 DIIS @DF-RKS iter 40: -2703.68045463605449 -1.07289e-08 3.66330e-07 DIIS @DF-RKS iter 41: -2703.68045454436196 9.16925e-08 3.63183e-07 DIIS @DF-RKS iter 42: -2703.68045457997187 -3.56099e-08 3.37223e-07 DIIS @DF-RKS iter 43: -2703.68045460766143 -2.76896e-08 3.18050e-07 DIIS @DF-RKS iter 44: -2703.68045464215311 -3.44917e-08 2.82875e-07 DIIS @DF-RKS iter 45: -2703.68045474811606 -1.05963e-07 2.91639e-07 DIIS @DF-RKS iter 46: -2703.68045474720429 9.11768e-10 2.87755e-07 DIIS @DF-RKS iter 47: -2703.68045499027403 -2.43070e-07 5.09488e-07 DIIS @DF-RKS iter 48: -2703.68045502860559 -3.83316e-08 4.93489e-07 DIIS @DF-RKS iter 49: -2703.68045483080778 1.97798e-07 4.49433e-07 DIIS @DF-RKS iter 50: -2703.68045509197009 -2.61162e-07 8.94287e-07 DIIS @DF-RKS iter 51: -2703.68045486619758 2.25773e-07 4.99915e-07 DIIS @DF-RKS iter 52: -2703.68045413661730 7.29580e-07 7.59878e-07 DIIS @DF-RKS iter 53: -2703.68045455354331 -4.16926e-07 3.52468e-07 DIIS @DF-RKS iter 54: -2703.68045461693464 -6.33913e-08 3.39889e-07 DIIS @DF-RKS iter 55: -2703.68045464751685 -3.05822e-08 3.37997e-07 DIIS @DF-RKS iter 56: -2703.68045459803898 4.94779e-08 3.54218e-07 DIIS @DF-RKS iter 57: -2703.68045458518236 1.28566e-08 3.50150e-07 DIIS @DF-RKS iter 58: -2703.68045465445630 -6.92739e-08 3.09998e-07 DIIS @DF-RKS iter 59: -2703.68045481235413 -1.57898e-07 2.81175e-07 DIIS @DF-RKS iter 60: -2703.68045464431680 1.68037e-07 2.86729e-07 DIIS @DF-RKS iter 61: -2703.68045469305571 -4.87389e-08 2.63248e-07 DIIS @DF-RKS iter 62: -2703.68045458403003 1.09026e-07 2.94553e-07 DIIS @DF-RKS iter 63: -2703.68045298582547 1.59820e-06 1.42335e-06 DIIS @DF-RKS iter 64: -2703.68045430472148 -1.31890e-06 4.72729e-07 DIIS @DF-RKS iter 65: -2703.68045415383222 1.50889e-07 5.59104e-07 DIIS @DF-RKS iter 66: -2703.68045407528325 7.85490e-08 6.07942e-07 DIIS @DF-RKS iter 67: -2703.68045482855769 -7.53274e-07 3.68318e-07 DIIS @DF-RKS iter 68: -2703.68045565427747 -8.25720e-07 2.19285e-06 DIIS @DF-RKS iter 69: -2703.68045451375383 1.14052e-06 3.06766e-07 DIIS @DF-RKS iter 70: -2703.68045454881167 -3.50578e-08 2.99821e-07 DIIS @DF-RKS iter 71: -2703.68045451052694 3.82847e-08 3.32693e-07 DIIS @DF-RKS iter 72: -2703.68045462382952 -1.13303e-07 3.25673e-07 DIIS @DF-RKS iter 73: -2703.68045470710058 -8.32711e-08 3.76939e-07 DIIS @DF-RKS iter 74: -2703.68045451048192 1.96619e-07 3.14906e-07 DIIS @DF-RKS iter 75: -2703.68045477029091 -2.59809e-07 4.33653e-07 DIIS @DF-RKS iter 76: -2703.68045543012249 -6.59832e-07 1.70070e-06 DIIS @DF-RKS iter 77: -2703.68045460604162 8.24081e-07 1.30477e-07 DIIS @DF-RKS iter 78: -2703.68035245917554 1.02147e-04 2.17213e-05 DIIS @DF-RKS iter 79: -2703.68045481431682 -1.02355e-04 4.64903e-07 DIIS @DF-RKS iter 80: -2703.68045483998458 -2.56678e-08 4.90221e-07 DIIS @DF-RKS iter 81: -2703.68045482753996 1.24446e-08 4.74722e-07 DIIS @DF-RKS iter 82: -2703.68045481316540 1.43746e-08 4.59946e-07 DIIS @DF-RKS iter 83: -2703.68045474696737 6.61980e-08 3.92278e-07 DIIS @DF-RKS iter 84: -2703.68045451614489 2.30822e-07 3.05656e-07 DIIS @DF-RKS iter 85: -2703.68045445801181 5.81331e-08 3.20771e-07 DIIS @DF-RKS iter 86: -2703.68045447072018 -1.27084e-08 3.14231e-07 DIIS @DF-RKS iter 87: -2703.68045057717018 3.89355e-06 2.02284e-06 DIIS @DF-RKS iter 88: -2703.68045426019535 -3.68303e-06 4.20306e-07 DIIS @DF-RKS iter 89: -2703.68045394563160 3.14564e-07 6.14790e-07 DIIS @DF-RKS iter 90: -2703.68045420563203 -2.60000e-07 4.54056e-07 DIIS @DF-RKS iter 91: -2703.68045401508834 1.90544e-07 5.72959e-07 DIIS @DF-RKS iter 92: -2703.68045440205196 -3.86964e-07 3.42969e-07 DIIS @DF-RKS iter 93: -2703.68045491756629 -5.15514e-07 5.89090e-07 DIIS @DF-RKS iter 94: -2703.68045472795620 1.89610e-07 3.79051e-07 DIIS @DF-RKS iter 95: -2703.68045454906951 1.78887e-07 3.02852e-07 DIIS @DF-RKS iter 96: -2703.68045468091941 -1.31850e-07 3.43999e-07 DIIS @DF-RKS iter 97: -2703.68045468309265 -2.17324e-09 3.44969e-07 DIIS @DF-RKS iter 98: -2703.68045461814245 6.49502e-08 3.12558e-07 DIIS @DF-RKS iter 99: -2703.68045460938356 8.75889e-09 3.11175e-07 DIIS @DF-RKS iter 100: -2703.68045475827830 -1.48895e-07 4.05654e-07 DIIS @DF-RKS iter 101: -2703.68045484392087 -8.56426e-08 5.05313e-07 DIIS @DF-RKS iter 102: -2703.68045519456791 -3.50647e-07 1.04861e-06 DIIS @DF-RKS iter 103: -2703.68045546487883 -2.70311e-07 1.87176e-06 DIIS @DF-RKS iter 104: -2703.68045371441758 1.75046e-06 7.06969e-07 DIIS @DF-RKS iter 105: -2703.68045443132632 -7.16909e-07 3.34454e-07 DIIS @DF-RKS iter 106: -2703.68045423161630 1.99710e-07 4.46750e-07 DIIS @DF-RKS iter 107: -2703.68045479864759 -5.67031e-07 4.49336e-07 DIIS @DF-RKS iter 108: -2703.68045509931699 -3.00669e-07 8.66135e-07 DIIS @DF-RKS iter 109: -2703.68045512641220 -2.70952e-08 9.12452e-07 DIIS @DF-RKS iter 110: -2703.68045528173934 -1.55327e-07 1.24156e-06 DIIS @DF-RKS iter 111: -2703.68045532608767 -4.43483e-08 1.33697e-06 DIIS @DF-RKS iter 112: -2703.68045519235829 1.33729e-07 1.03181e-06 DIIS @DF-RKS iter 113: -2703.68045514559435 4.67639e-08 9.47849e-07 DIIS @DF-RKS iter 114: -2703.68045513492279 1.06716e-08 9.31526e-07 DIIS @DF-RKS iter 115: -2703.68045538527940 -2.50357e-07 1.49026e-06 DIIS @DF-RKS iter 116: -2703.68045546892290 -8.36435e-08 1.79375e-06 DIIS @DF-RKS iter 117: -2703.68045438745185 1.08147e-06 3.65604e-07 DIIS @DF-RKS iter 118: -2703.68045370255140 6.84900e-07 7.82301e-07 DIIS @DF-RKS iter 119: -2703.68045428152664 -5.78975e-07 3.77078e-07 DIIS @DF-RKS iter 120: -2703.68045388408154 3.97445e-07 6.28846e-07 DIIS @DF-RKS iter 121: -2703.68045377639510 1.07686e-07 6.95537e-07 DIIS @DF-RKS iter 122: -2703.68045449521560 -7.18821e-07 3.04292e-07 DIIS @DF-RKS iter 123: -2703.68045481468562 -3.19470e-07 4.59552e-07 DIIS @DF-RKS iter 124: -2703.68045471783216 9.68535e-08 3.70065e-07 DIIS @DF-RKS iter 125: -2703.68045470724519 1.05870e-08 3.64440e-07 DIIS @DF-RKS iter 126: -2703.68045477217584 -6.49306e-08 4.21399e-07 DIIS @DF-RKS iter 127: -2703.68045428611777 4.86058e-07 3.95669e-07 DIIS @DF-RKS iter 128: -2703.68045445455300 -1.68435e-07 3.09889e-07 DIIS @DF-RKS iter 129: -2703.68045446324004 -8.68704e-09 3.07994e-07 DIIS @DF-RKS iter 130: -2703.68045445603775 7.20229e-09 3.11757e-07 DIIS @DF-RKS iter 131: -2703.68045443576011 2.02776e-08 3.19394e-07 DIIS @DF-RKS iter 132: -2703.68045497619642 -5.40436e-07 6.82272e-07 DIIS @DF-RKS iter 133: -2703.68045486359142 1.12605e-07 5.24457e-07 DIIS @DF-RKS iter 134: -2703.68045484866207 1.49294e-08 4.89213e-07 DIIS @DF-RKS iter 135: -2703.68045477301303 7.56490e-08 3.97628e-07 DIIS @DF-RKS iter 136: -2703.68045470360403 6.94090e-08 3.09992e-07 DIIS @DF-RKS iter 137: -2703.68045483405103 -1.30447e-07 4.22173e-07 DIIS @DF-RKS iter 138: -2703.68045483915239 -5.10136e-09 4.36529e-07 DIIS @DF-RKS iter 139: -2703.68045482643674 1.27156e-08 4.30140e-07 DIIS @DF-RKS iter 140: -2703.68045524302124 -4.16584e-07 9.51443e-07 DIIS @DF-RKS iter 141: -2703.68045302242717 2.22059e-06 5.53926e-06 DIIS @DF-RKS iter 142: -2703.68045452732122 -1.50489e-06 9.41522e-08 DIIS @DF-RKS iter 143: -2703.68045410673994 4.20581e-07 3.93701e-07 DIIS @DF-RKS iter 144: -2703.68045266925446 1.43749e-06 1.12081e-06 DIIS @DF-RKS iter 145: -2703.68045495477554 -2.28552e-06 5.79729e-07 DIIS @DF-RKS iter 146: -2703.68045519603766 -2.41262e-07 9.93191e-07 DIIS @DF-RKS iter 147: -2703.68045508491878 1.11119e-07 7.92424e-07 DIIS @DF-RKS iter 148: -2703.68045494785292 1.37066e-07 5.85870e-07 DIIS @DF-RKS iter 149: -2703.68045482840125 1.19452e-07 4.42364e-07 DIIS @DF-RKS iter 150: -2703.68045495927026 -1.30869e-07 6.32464e-07 DIIS @DF-RKS iter 151: -2703.68045479969442 1.59576e-07 4.29336e-07 DIIS @DF-RKS iter 152: -2703.68045476855150 3.11429e-08 4.05006e-07 DIIS @DF-RKS iter 153: -2703.68045478421118 -1.56597e-08 4.24717e-07 DIIS @DF-RKS iter 154: -2703.68045472614085 5.80703e-08 4.07327e-07 DIIS @DF-RKS iter 155: -2703.68045394344927 7.82692e-07 7.14844e-07 DIIS @DF-RKS iter 156: -2703.68045466574904 -7.22300e-07 3.67890e-07 DIIS @DF-RKS iter 157: -2703.68045471217920 -4.64302e-08 4.00501e-07 DIIS @DF-RKS iter 158: -2703.68045467650427 3.56749e-08 3.82096e-07 DIIS @DF-RKS iter 159: -2703.68045467089223 5.61204e-09 3.72270e-07 DIIS @DF-RKS iter 160: -2703.68045466891772 1.97451e-09 3.65390e-07 DIIS @DF-RKS iter 161: -2703.68045469904882 -3.01311e-08 3.06025e-07 DIIS @DF-RKS iter 162: -2703.68045465065006 4.83988e-08 3.03755e-07 DIIS @DF-RKS iter 163: -2703.68045457403332 7.66167e-08 3.17153e-07 DIIS @DF-RKS iter 164: -2703.68045448379053 9.02428e-08 2.95518e-07 DIIS @DF-RKS iter 165: -2703.68045446826409 1.55264e-08 3.00140e-07 DIIS @DF-RKS iter 166: -2703.68045483143442 -3.63170e-07 4.55023e-07 DIIS @DF-RKS iter 167: -2703.68045488626603 -5.48316e-08 5.11092e-07 DIIS @DF-RKS iter 168: -2703.68045477252008 1.13746e-07 4.69962e-07 DIIS @DF-RKS iter 169: -2703.68045482442039 -5.19003e-08 5.38511e-07 DIIS @DF-RKS iter 170: -2703.68045482675279 -2.33240e-09 5.63377e-07 DIIS @DF-RKS iter 171: -2703.68045478729618 3.94566e-08 5.52782e-07 DIIS @DF-RKS iter 172: -2703.68045494628541 -1.58989e-07 6.05835e-07 DIIS @DF-RKS iter 173: -2703.68045494213220 4.15321e-09 5.54741e-07 DIIS @DF-RKS iter 174: -2703.68045381466163 1.12747e-06 1.06946e-06 DIIS @DF-RKS iter 175: -2703.68045334008275 4.74579e-07 8.74006e-07 DIIS @DF-RKS iter 176: -2703.68045478973409 -1.44965e-06 4.52420e-07 DIIS @DF-RKS iter 177: -2703.68045485721950 -6.74854e-08 4.54527e-07 DIIS @DF-RKS iter 178: -2703.68045513777724 -2.80558e-07 5.76414e-07 DIIS @DF-RKS iter 179: -2703.68045491156408 2.26213e-07 4.02869e-07 DIIS @DF-RKS iter 180: -2703.68045483150763 8.00565e-08 3.79354e-07 DIIS @DF-RKS iter 181: -2703.68045483623473 -4.72710e-09 3.86747e-07 DIIS @DF-RKS iter 182: -2703.68045490321401 -6.69793e-08 4.13457e-07 DIIS @DF-RKS iter 183: -2703.68045478393879 1.19275e-07 3.99015e-07 DIIS @DF-RKS iter 184: -2703.68045511256332 -3.28625e-07 5.76957e-07 DIIS @DF-RKS iter 185: -2703.68045489612950 2.16434e-07 4.25658e-07 DIIS @DF-RKS iter 186: -2703.68045445654980 4.39580e-07 4.01543e-07 DIIS @DF-RKS iter 187: -2703.68045190039675 2.55615e-06 2.09696e-06 DIIS @DF-RKS iter 188: -2703.68045421630586 -2.31591e-06 7.12676e-07 DIIS @DF-RKS iter 189: -2703.68045486826395 -6.51958e-07 3.68920e-07 DIIS @DF-RKS iter 190: -2703.68045453379273 3.34471e-07 3.71650e-07 DIIS @DF-RKS iter 191: -2703.68045464107036 -1.07278e-07 3.01003e-07 DIIS @DF-RKS iter 192: -2703.68045464993156 -8.86121e-09 2.68746e-07 DIIS @DF-RKS iter 193: -2703.68045459225823 5.76733e-08 2.76854e-07 DIIS @DF-RKS iter 194: -2703.68045451336911 7.88891e-08 3.01222e-07 DIIS @DF-RKS iter 195: -2703.68045342305140 1.09032e-06 9.83196e-07 DIIS @DF-RKS iter 196: -2703.68045465136447 -1.22831e-06 1.82602e-07 DIIS @DF-RKS iter 197: -2703.68045478727981 -1.35915e-07 2.88460e-07 DIIS @DF-RKS iter 198: -2703.68045463718590 1.50094e-07 1.90261e-07 DIIS @DF-RKS iter 199: -2703.68045449259671 1.44589e-07 2.62156e-07 DIIS @DF-RKS iter 200: -2703.68045439557045 9.70263e-08 3.21231e-07 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176189} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 15 September 2024 04:45PM Process ID: 282 Host: openff-qca-qm-jw-phos-659c487567-2qtrm PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.7177690828713406, 3.798958973494698, -9.302319406297052, 0.4957478807995852, 5.04167944124923, -8.757801589843186, 0.33314296908554974, 7.5186502512955435, -9.272992003622042, -1.8998430925220695, 8.668118342760055, -8.75358911651989, -3.998420261705856, 7.682064773019162, -7.776972528709501, -3.75635952173637, 5.209260986723967, -7.245651523176233, -1.5704516289136838, 3.7627840197886626, -7.705117683655521, -1.9243156981468474, 1.2630127229034875, -7.017808520395043, -4.275214552326344, 1.2105139595299041, -6.149811272333814, -5.464418440286579, 3.524638730674794, -6.23209403756815, -8.091055275550369, 3.947301352682276, -5.4102129034768485, -8.878316383341192, 5.449700907137869, -6.5927284368690655, -8.44595980392384, 4.668279324036211, -2.616554776720134, -8.31204451663685, 7.289825815551237, -2.372078774864894, -8.160447365401877, 8.536535413528238, 0.6528851399368403, -7.917678343799296, 11.365318252824816, 0.13839896656376072, -5.8723072902146445, 7.2613544148264095, 1.8788165430500299, -10.726894010896924, 7.732066008578779, 1.7734804338995867, -7.066596237323759, 3.681472476384276, -1.4156414166681337, -11.095964099846233, 3.524123770114433, -2.1238222747092705, -12.982943010442074, 5.194201293652831, -3.110395285730432, -11.433636402185632, 3.232225903410099, -0.10663495660917933, -11.04986931219328, 1.101360223066659, -3.6884033672676284, -10.206327002365823, -1.2589023133694883, -2.251805146958123, -10.19309696339942, -3.304539529479882, -3.9866453946511338, -9.771951096073712, -6.285489437345222, -3.0297300359823027, -6.868547268705464, -5.8038900245476395, -1.7319237641013971, -4.690800558706514, -7.585674232693087, -0.5513299246408963, -2.7743868752467287, -5.27587380304738, 0.4809308220411158, -1.8109082691992593, -3.6736271316809206, -1.4033719776055615, 0.48327272053554526, -2.337842972606445, -0.32395356834396233, 0.05335233262626785, -1.2937194899552544, 1.398785661955191, 1.8270466488725585, -0.6661531037035344, -2.2380642988667057, 3.3133184994647737, 1.1487392880942857, -0.8827592908007551, 0.47991293319245565, 0.26129456880839375, -3.508629872273609, 3.513195431815217, -2.5922056661407598, -3.5871780216730986, 5.686991395726141, -1.5998127826930624, -4.852346341553228, 2.3603814070036315, -3.6948753222090063, -4.909365088867543, 4.314125417298281, -4.321074095610109, -1.3936703256570655, 6.068903715399348, -3.634511078404573, -0.5292669098412616, 4.831470924695416, -6.9474161329323065, -2.2604804628850195, 7.308695177590049, -7.453835250938236, -2.90404462338946, 8.00148623082724, -9.822149197327944, -3.7333095219726684, 6.169969356022537, -11.711547403902793, -3.9674053708203476, 3.611343069202073, -11.14275146616565, -3.376516121948698, 1.7818650439569956, -13.313811068897868, -3.8095264900179306, -0.7052230643782079, -12.9418145757941, -3.6233275337967537, 2.7392009405441295, -15.39390031486663, -4.393881397148935, 2.976713453972862, -8.75992407980061, -2.491373241870031, 2.344413682839825, -4.308735105400875, 0.3402414374150683, -3.182928857357361, -8.798796758178307, -2.7200959602117245, -5.375387088604568, -9.130954158870825, 1.6995259080186724, -9.507152897141749, -7.789253340653083, -5.40917009143094, -11.586349275984432, -6.894205367403332, -0.9404300205793854, -12.897942114778958, 0.7115369561685005, -4.525955073451333, -9.342197229459364, 1.627159142164597, -5.798378284048163, 4.129569831889568, 4.735516938362491, -10.173498366763223, 2.7625058383474546, 1.9047993993713603, -9.106513399865731, -1.969810874825655, 10.676338170023916, -9.20055455221152, -5.272685298505242, -0.4415032457828085, -5.474482273783289, -12.61736595785065, 6.775904266858447, -2.2219649238464845, -11.549776742381928, -1.590293560368431, -0.7032557112538905, -8.315807509472831, -1.0273791146299707, -1.42493539160058, -1.2145174742418288, -4.770626571604519, -3.061180156941286, -3.2598606208974545, -2.337260232021404, -2.04066689979885, 4.131910729150437, 2.2305761618462063, -2.1144280855272557, 5.078260901263465, -0.4921668152672396, -6.1797915289691545, 8.617167566758495, -5.895676017918855, -2.6917404355249235, 9.970798190689512, -10.172906465367666, -4.199194891839386, 6.600298856745794, -13.60277363052355, -4.6230010038637674, -1.783089715581085, -11.25060478542897, -3.2940366879209213, -1.7716534383036273, -14.505036495451142, -3.9276057184921522, 1.0754197271661676, -8.20850242344158, -1.9402573609492162], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpktiquqvp_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-659c487567-2qtrm *** at Sun Sep 15 16:45:04 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 8 Threads, 24576 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-27 15:02 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	220	82	0	16	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19436	167	0	101	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 42 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175795, 137175812, 137175814, 137175817, 137175820, 137175821, 137175827, 137175830, 137175835, 137175836, 137175837, 137175839, 137175840, 137176020, 137176023, 137176026, 137176028, 137176047, 137176052, 137176055, 137176057, 137176058, 137176060, 137176061, 137176067, 137176071, 137176072, 137176076, 137176077, 137176079, 137176098, 137176100, 137176125, 137176131, 137176137, 137176138, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150} ------------------------------------- ------------------------------------- count : 7 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176102, 137176044, 137176109, 137176083, 137176085, 137176089, 137176090} ------------------------------------- ------------------------------------- count : 5 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138334340, 138468944, 137230744, 137937470, 137190303} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 15 September 2024 04:45PM Process ID: 282 Host: openff-qca-qm-jw-phos-659c487567-2qtrm PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.7177690828713406, 3.798958973494698, -9.302319406297052, 0.4957478807995852, 5.04167944124923, -8.757801589843186, 0.33314296908554974, 7.5186502512955435, -9.272992003622042, -1.8998430925220695, 8.668118342760055, -8.75358911651989, -3.998420261705856, 7.682064773019162, -7.776972528709501, -3.75635952173637, 5.209260986723967, -7.245651523176233, -1.5704516289136838, 3.7627840197886626, -7.705117683655521, -1.9243156981468474, 1.2630127229034875, -7.017808520395043, -4.275214552326344, 1.2105139595299041, -6.149811272333814, -5.464418440286579, 3.524638730674794, -6.23209403756815, -8.091055275550369, 3.947301352682276, -5.4102129034768485, -8.878316383341192, 5.449700907137869, -6.5927284368690655, -8.44595980392384, 4.668279324036211, -2.616554776720134, -8.31204451663685, 7.289825815551237, -2.372078774864894, -8.160447365401877, 8.536535413528238, 0.6528851399368403, -7.917678343799296, 11.365318252824816, 0.13839896656376072, -5.8723072902146445, 7.2613544148264095, 1.8788165430500299, -10.726894010896924, 7.732066008578779, 1.7734804338995867, -7.066596237323759, 3.681472476384276, -1.4156414166681337, -11.095964099846233, 3.524123770114433, -2.1238222747092705, -12.982943010442074, 5.194201293652831, -3.110395285730432, -11.433636402185632, 3.232225903410099, -0.10663495660917933, -11.04986931219328, 1.101360223066659, -3.6884033672676284, -10.206327002365823, -1.2589023133694883, -2.251805146958123, -10.19309696339942, -3.304539529479882, -3.9866453946511338, -9.771951096073712, -6.285489437345222, -3.0297300359823027, -6.868547268705464, -5.8038900245476395, -1.7319237641013971, -4.690800558706514, -7.585674232693087, -0.5513299246408963, -2.7743868752467287, -5.27587380304738, 0.4809308220411158, -1.8109082691992593, -3.6736271316809206, -1.4033719776055615, 0.48327272053554526, -2.337842972606445, -0.32395356834396233, 0.05335233262626785, -1.2937194899552544, 1.398785661955191, 1.8270466488725585, -0.6661531037035344, -2.2380642988667057, 3.3133184994647737, 1.1487392880942857, -0.8827592908007551, 0.47991293319245565, 0.26129456880839375, -3.508629872273609, 3.513195431815217, -2.5922056661407598, -3.5871780216730986, 5.686991395726141, -1.5998127826930624, -4.852346341553228, 2.3603814070036315, -3.6948753222090063, -4.909365088867543, 4.314125417298281, -4.321074095610109, -1.3936703256570655, 6.068903715399348, -3.634511078404573, -0.5292669098412616, 4.831470924695416, -6.9474161329323065, -2.2604804628850195, 7.308695177590049, -7.453835250938236, -2.90404462338946, 8.00148623082724, -9.822149197327944, -3.7333095219726684, 6.169969356022537, -11.711547403902793, -3.9674053708203476, 3.611343069202073, -11.14275146616565, -3.376516121948698, 1.7818650439569956, -13.313811068897868, -3.8095264900179306, -0.7052230643782079, -12.9418145757941, -3.6233275337967537, 2.7392009405441295, -15.39390031486663, -4.393881397148935, 2.976713453972862, -8.75992407980061, -2.491373241870031, 2.344413682839825, -4.308735105400875, 0.3402414374150683, -3.182928857357361, -8.798796758178307, -2.7200959602117245, -5.375387088604568, -9.130954158870825, 1.6995259080186724, -9.507152897141749, -7.789253340653083, -5.40917009143094, -11.586349275984432, -6.894205367403332, -0.9404300205793854, -12.897942114778958, 0.7115369561685005, -4.525955073451333, -9.342197229459364, 1.627159142164597, -5.798378284048163, 4.129569831889568, 4.735516938362491, -10.173498366763223, 2.7625058383474546, 1.9047993993713603, -9.106513399865731, -1.969810874825655, 10.676338170023916, -9.20055455221152, -5.272685298505242, -0.4415032457828085, -5.474482273783289, -12.61736595785065, 6.775904266858447, -2.2219649238464845, -11.549776742381928, -1.590293560368431, -0.7032557112538905, -8.315807509472831, -1.0273791146299707, -1.42493539160058, -1.2145174742418288, -4.770626571604519, -3.061180156941286, -3.2598606208974545, -2.337260232021404, -2.04066689979885, 4.131910729150437, 2.2305761618462063, -2.1144280855272557, 5.078260901263465, -0.4921668152672396, -6.1797915289691545, 8.617167566758495, -5.895676017918855, -2.6917404355249235, 9.970798190689512, -10.172906465367666, -4.199194891839386, 6.600298856745794, -13.60277363052355, -4.6230010038637674, -1.783089715581085, -11.25060478542897, -3.2940366879209213, -1.7716534383036273, -14.505036495451142, -3.9276057184921522, 1.0754197271661676, -8.20850242344158, -1.9402573609492162], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpktiquqvp_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-659c487567-2qtrm *** at Sun Sep 15 16:45:04 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 8 Threads, 24576 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.717769082871 3.798958973495 -9.302319406297 14.003074004430 C 0.495747880800 5.041679441249 -8.757801589843 12.000000000000 N 0.333142969086 7.518650251296 -9.272992003622 14.003074004430 C -1.899843092522 8.668118342760 -8.753589116520 12.000000000000 N -3.998420261706 7.682064773019 -7.776972528710 14.003074004430 C -3.756359521736 5.209260986724 -7.245651523176 12.000000000000 C -1.570451628914 3.762784019789 -7.705117683656 12.000000000000 N -1.924315698147 1.263012722903 -7.017808520395 14.003074004430 C -4.275214552326 1.210513959530 -6.149811272334 12.000000000000 N -5.464418440287 3.524638730675 -6.232094037568 14.003074004430 C -8.091055275550 3.947301352682 -5.410212903477 12.000000000000 H -8.878316383341 5.449700907138 -6.592728436869 1.007825032230 C -8.445959803924 4.668279324036 -2.616554776720 12.000000000000 O -8.312044516637 7.289825815551 -2.372078774865 15.994914619570 P -8.160447365402 8.536535413528 0.652885139937 30.973761998420 O -7.917678343799 11.365318252825 0.138398966564 15.994914619570 O -5.872307290215 7.261354414826 1.878816543050 15.994914619570 O -10.726894010897 7.732066008579 1.773480433900 15.994914619570 H -7.066596237324 3.681472476384 -1.415641416668 1.007825032230 C -11.095964099846 3.524123770114 -2.123822274709 12.000000000000 O -12.982943010442 5.194201293653 -3.110395285730 15.994914619570 H -11.433636402186 3.232225903410 -0.106634956609 1.007825032230 C -11.049869312193 1.101360223067 -3.688403367268 12.000000000000 C -10.206327002366 -1.258902313369 -2.251805146958 12.000000000000 O -10.193096963399 -3.304539529480 -3.986645394651 15.994914619570 P -9.771951096074 -6.285489437345 -3.029730035982 30.973761998420 O -6.868547268705 -5.803890024548 -1.731923764101 15.994914619570 P -4.690800558707 -7.585674232693 -0.551329924641 30.973761998420 O -2.774386875247 -5.275873803047 0.480930822041 15.994914619570 C -1.810908269199 -3.673627131681 -1.403371977606 12.000000000000 C 0.483272720536 -2.337842972606 -0.323953568344 12.000000000000 H 0.053352332626 -1.293719489955 1.398785661955 1.007825032230 C 1.827046648873 -0.666153103704 -2.238064298867 12.000000000000 O 3.313318499465 1.148739288094 -0.882759290801 15.994914619570 H 0.479912933192 0.261294568808 -3.508629872274 1.007825032230 C 3.513195431815 -2.592205666141 -3.587178021673 12.000000000000 O 5.686991395726 -1.599812782693 -4.852346341553 15.994914619570 H 2.360381407004 -3.694875322209 -4.909365088868 1.007825032230 C 4.314125417298 -4.321074095610 -1.393670325657 12.000000000000 H 6.068903715399 -3.634511078405 -0.529266909841 1.007825032230 N 4.831470924695 -6.947416132932 -2.260480462885 14.003074004430 C 7.308695177590 -7.453835250938 -2.904044623389 12.000000000000 C 8.001486230827 -9.822149197328 -3.733309521973 12.000000000000 C 6.169969356023 -11.711547403903 -3.967405370820 12.000000000000 C 3.611343069202 -11.142751466166 -3.376516121949 12.000000000000 C 1.781865043957 -13.313811068898 -3.809526490018 12.000000000000 N -0.705223064378 -12.941814575794 -3.623327533797 14.003074004430 O 2.739200940544 -15.393900314867 -4.393881397149 15.994914619570 C 2.976713453973 -8.759924079801 -2.491373241870 12.000000000000 O 2.344413682840 -4.308735105401 0.340241437415 15.994914619570 O -3.182928857357 -8.798796758178 -2.720095960212 15.994914619570 O -5.375387088605 -9.130954158871 1.699525908019 15.994914619570 O -9.507152897142 -7.789253340653 -5.409170091431 15.994914619570 O -11.586349275984 -6.894205367403 -0.940430020579 15.994914619570 H -12.897942114779 0.711536956169 -4.525955073451 1.007825032230 O -9.342197229459 1.627159142165 -5.798378284048 15.994914619570 H 4.129569831890 4.735516938362 -10.173498366763 1.007825032230 H 2.762505838347 1.904799399371 -9.106513399866 1.007825032230 H -1.969810874826 10.676338170024 -9.200554552212 1.007825032230 H -5.272685298505 -0.441503245783 -5.474482273783 1.007825032230 H -12.617365957851 6.775904266858 -2.221964923846 1.007825032230 H -11.549776742382 -1.590293560368 -0.703255711254 1.007825032230 H -8.315807509473 -1.027379114630 -1.424935391601 1.007825032230 H -1.214517474242 -4.770626571605 -3.061180156941 1.007825032230 H -3.259860620897 -2.337260232021 -2.040666899799 1.007825032230 H 4.131910729150 2.230576161846 -2.114428085527 1.007825032230 H 5.078260901263 -0.492166815267 -6.179791528969 1.007825032230 H 8.617167566758 -5.895676017919 -2.691740435525 1.007825032230 H 9.970798190690 -10.172906465368 -4.199194891839 1.007825032230 H 6.600298856746 -13.602773630524 -4.623001003864 1.007825032230 H -1.783089715581 -11.250604785429 -3.294036687921 1.007825032230 H -1.771653438304 -14.505036495451 -3.927605718492 1.007825032230 H 1.075419727166 -8.208502423442 -1.940257360949 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00148 B = 0.00109 C = 0.00084 [cm^-1] Rotational constants: A = 44.42193 B = 32.76951 C = 25.08591 [MHz] Nuclear repulsion = 7532.907157484033632 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1469835 Total Blocks = 10068 Max Points = 256 Max Functions = 398 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 9.773 GiB; user supplied 9.773 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 10007 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 44.4220 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 5.028 [GiB]. Minimum eigenvalue in the overlap matrix is 7.7431955072E-04. Reciprocal condition number of the overlap matrix is 1.0787330571E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.52743819914531 -3.50153e+03 0.00000e+00 @DF-RKS iter 1: -3498.93673240152111 2.59071e+00 3.53762e-03 ADIIS/DIIS @DF-RKS iter 2: -3457.43019855615512 4.15065e+01 7.38913e-03 ADIIS/DIIS @DF-RKS iter 3: -3312.15401724049889 1.45276e+02 1.49330e-02 ADIIS/DIIS @DF-RKS iter 4: -3479.57741351537561 -1.67423e+02 5.72316e-03 ADIIS/DIIS @DF-RKS iter 5: -3501.58552868540210 -2.20081e+01 1.25373e-03 ADIIS/DIIS @DF-RKS iter 6: -3501.79446155198139 -2.08933e-01 9.86057e-04 ADIIS/DIIS @DF-RKS iter 7: -3501.96939665392256 -1.74935e-01 5.60244e-04 ADIIS/DIIS @DF-RKS iter 8: -3502.03555009981528 -6.61534e-02 3.54547e-04 ADIIS/DIIS @DF-RKS iter 9: -3498.46329191745917 3.57226e+00 2.11274e-03 ADIIS/DIIS @DF-RKS iter 10: -3498.67039920103844 -2.07107e-01 2.01769e-03 ADIIS/DIIS @DF-RKS iter 11: -3501.46817264253195 -2.79777e+00 9.43311e-04 ADIIS/DIIS @DF-RKS iter 12: -3502.03962094453345 -5.71448e-01 3.47835e-04 ADIIS/DIIS @DF-RKS iter 13: -3501.52021194695772 5.19409e-01 8.56448e-04 ADIIS/DIIS @DF-RKS iter 14: -3501.52810347004061 -7.89152e-03 8.40756e-04 ADIIS/DIIS @DF-RKS iter 15: -3502.05402572750563 -5.25922e-01 2.69340e-04 ADIIS/DIIS @DF-RKS iter 16: -3501.50847934251760 5.45546e-01 8.71268e-04 ADIIS/DIIS @DF-RKS iter 17: -3501.50590548232549 2.57386e-03 8.79102e-04 ADIIS/DIIS @DF-RKS iter 18: -3501.51099510945096 -5.08963e-03 8.69470e-04 ADIIS/DIIS @DF-RKS iter 19: -3501.50914138934240 1.85372e-03 8.72302e-04 ADIIS/DIIS @DF-RKS iter 20: -3501.50471075323640 4.43064e-03 8.79944e-04 ADIIS/DIIS @DF-RKS iter 21: -3501.50479041882727 -7.96656e-05 8.79860e-04 ADIIS/DIIS @DF-RKS iter 22: -3501.50193128181218 2.85914e-03 8.84458e-04 ADIIS/DIIS @DF-RKS iter 23: -3501.52274008210816 -2.08088e-02 8.52174e-04 ADIIS/DIIS @DF-RKS iter 24: -3501.53107830675208 -8.33822e-03 8.45325e-04 ADIIS/DIIS @DF-RKS iter 25: -3501.67573658466017 -1.44658e-01 8.27184e-04 ADIIS/DIIS @DF-RKS iter 26: -3486.63004238204485 1.50457e+01 4.37456e-03 ADIIS/DIIS @DF-RKS iter 27: -3501.56209707814787 -1.49321e+01 1.35322e-03 ADIIS/DIIS @DF-RKS iter 28: -3501.85362997021684 -2.91533e-01 8.17332e-04 ADIIS/DIIS @DF-RKS iter 29: -3501.95702967050192 -1.03400e-01 6.03831e-04 ADIIS/DIIS @DF-RKS iter 30: -3502.02513159824593 -6.81019e-02 4.03034e-04 ADIIS/DIIS @DF-RKS iter 31: -3498.57748174792550 3.44765e+00 2.06484e-03 ADIIS/DIIS @DF-RKS iter 32: -3501.46558808302825 -2.88811e+00 9.47018e-04 ADIIS/DIIS @DF-RKS iter 33: -3501.48802288073239 -2.24348e-02 9.09809e-04 ADIIS/DIIS @DF-RKS iter 34: -3498.47679470241974 3.01123e+00 2.07785e-03 ADIIS/DIIS @DF-RKS iter 35: -3501.50447245455916 -3.02768e+00 8.81843e-04 ADIIS/DIIS @DF-RKS iter 36: -3501.51983053642789 -1.53581e-02 8.54299e-04 ADIIS/DIIS @DF-RKS iter 37: -3502.03275113191194 -5.12921e-01 3.69945e-04 ADIIS/DIIS @DF-RKS iter 38: -3501.49006408850209 5.42687e-01 9.08647e-04 ADIIS/DIIS @DF-RKS iter 39: -3502.03171656332051 -5.41652e-01 3.77977e-04 ADIIS/DIIS @DF-RKS iter 40: -3502.00173215315272 2.99844e-02 4.79159e-04 ADIIS/DIIS @DF-RKS iter 41: -3502.03109776064639 -2.93656e-02 3.77031e-04 ADIIS/DIIS @DF-RKS iter 42: -3493.68618525701049 8.34491e+00 2.97689e-03 ADIIS/DIIS @DF-RKS iter 43: -3498.49385045903273 -4.80767e+00 2.10938e-03 ADIIS/DIIS @DF-RKS iter 44: -3498.47887641527495 1.49740e-02 2.12368e-03 ADIIS/DIIS @DF-RKS iter 45: -3498.46886661899907 1.00098e-02 2.12952e-03 ADIIS/DIIS @DF-RKS iter 46: -3498.48122539910173 -1.23588e-02 2.12157e-03 ADIIS/DIIS @DF-RKS iter 47: -3501.44841871613880 -2.96719e+00 9.72261e-04 ADIIS/DIIS @DF-RKS iter 48: -3501.50130740512895 -5.28887e-02 8.88635e-04 ADIIS/DIIS @DF-RKS iter 49: -3501.50162219521644 -3.14790e-04 8.86815e-04 ADIIS/DIIS @DF-RKS iter 50: -3502.03428078771003 -5.32659e-01 3.69350e-04 ADIIS/DIIS @DF-RKS iter 51: -3502.03787223958352 -3.59145e-03 3.47057e-04 ADIIS/DIIS @DF-RKS iter 52: -3502.04113556327911 -3.26332e-03 3.33633e-04 ADIIS/DIIS @DF-RKS iter 53: -3502.04482921470799 -3.69365e-03 3.16320e-04 ADIIS/DIIS @DF-RKS iter 54: -3498.68771288543803 3.35712e+00 2.00352e-03 ADIIS/DIIS @DF-RKS iter 55: -3498.67819919160502 9.51369e-03 2.01032e-03 ADIIS/DIIS @DF-RKS iter 56: -3498.72125584369542 -4.30567e-02 1.97539e-03 ADIIS/DIIS @DF-RKS iter 57: -3498.70299487300053 1.82610e-02 1.98934e-03 ADIIS/DIIS @DF-RKS iter 58: -3498.66702119956426 3.59737e-02 2.00945e-03 ADIIS/DIIS @DF-RKS iter 59: -3498.66232973714841 4.69146e-03 2.01632e-03 ADIIS/DIIS @DF-RKS iter 60: -3498.45837172334586 2.03958e-01 2.11227e-03 ADIIS/DIIS @DF-RKS iter 61: -3501.43274747046780 -2.97438e+00 1.01554e-03 ADIIS/DIIS @DF-RKS iter 62: -3502.05323767457912 -6.20490e-01 2.77472e-04 ADIIS/DIIS @DF-RKS iter 63: -3501.51529897619412 5.37939e-01 8.61666e-04 ADIIS/DIIS @DF-RKS iter 64: -3501.50967272884145 5.62625e-03 8.73273e-04 ADIIS/DIIS @DF-RKS iter 65: -3501.51820344501220 -8.53072e-03 8.58191e-04 ADIIS/DIIS @DF-RKS iter 66: -3501.52852128448694 -1.03178e-02 8.41305e-04 ADIIS/DIIS @DF-RKS iter 67: -3502.05499355865049 -5.26472e-01 2.67955e-04 ADIIS/DIIS @DF-RKS iter 68: -3502.05308564579536 1.90791e-03 2.76649e-04 ADIIS/DIIS @DF-RKS iter 69: -3502.05206800146152 1.01764e-03 2.81160e-04 ADIIS/DIIS @DF-RKS iter 70: -3501.80713539043609 2.44933e-01 7.55318e-04 ADIIS/DIIS @DF-RKS iter 71: -3501.48649956353847 3.20636e-01 9.14301e-04 ADIIS/DIIS @DF-RKS iter 72: -3498.70297799711898 2.78352e+00 1.99731e-03 ADIIS/DIIS @DF-RKS iter 73: -3501.46423059815152 -2.76125e+00 9.49415e-04 ADIIS/DIIS @DF-RKS iter 74: -3501.47900280861950 -1.47722e-02 9.24088e-04 ADIIS/DIIS @DF-RKS iter 75: -3498.71256228678249 2.76644e+00 1.98251e-03 ADIIS/DIIS @DF-RKS iter 76: -3498.72645279884864 -1.38905e-02 1.97900e-03 ADIIS/DIIS @DF-RKS iter 77: -3501.50490590163008 -2.77845e+00 8.88151e-04 ADIIS/DIIS @DF-RKS iter 78: -3501.53264288212858 -2.77370e-02 8.55368e-04 ADIIS/DIIS @DF-RKS iter 79: -3501.52466742658362 7.97546e-03 8.53510e-04 ADIIS/DIIS @DF-RKS iter 80: -3501.61264479101601 -8.79774e-02 1.23456e-03 ADIIS/DIIS @DF-RKS iter 81: -3501.88669982612100 -2.74055e-01 7.59810e-04 ADIIS/DIIS @DF-RKS iter 82: -3501.94996341919250 -6.32636e-02 6.21282e-04 ADIIS/DIIS @DF-RKS iter 83: -3502.03437850722685 -8.44151e-02 3.66352e-04 ADIIS/DIIS @DF-RKS iter 84: -3498.73157054791409 3.30281e+00 1.96530e-03 ADIIS/DIIS @DF-RKS iter 85: -3498.68940489468059 4.21657e-02 1.99253e-03 ADIIS/DIIS @DF-RKS iter 86: -3498.69594724384251 -6.54235e-03 1.99633e-03 ADIIS/DIIS @DF-RKS iter 87: -3498.72977916842729 -3.38319e-02 1.96553e-03 ADIIS/DIIS @DF-RKS iter 88: -3498.72247414114281 7.30503e-03 1.96831e-03 ADIIS/DIIS @DF-RKS iter 89: -3498.70542882160316 1.70453e-02 1.97830e-03 ADIIS/DIIS @DF-RKS iter 90: -3498.55199585290075 1.53433e-01 2.06987e-03 ADIIS/DIIS @DF-RKS iter 91: -3498.51329868865878 3.86972e-02 2.09577e-03 ADIIS/DIIS @DF-RKS iter 92: -3498.75359070929153 -2.40292e-01 2.02258e-03 ADIIS/DIIS @DF-RKS iter 93: -3502.05508501884697 -3.30149e+00 2.53538e-04 ADIIS/DIIS @DF-RKS iter 94: -3501.48725465958114 5.67830e-01 9.12936e-04 ADIIS/DIIS @DF-RKS iter 95: -3501.52903821983182 -4.17836e-02 8.33265e-04 ADIIS/DIIS @DF-RKS iter 96: -3502.04862694940448 -5.19589e-01 3.06788e-04 ADIIS/DIIS @DF-RKS iter 97: -3501.55481748843113 4.93809e-01 8.44850e-04 ADIIS/DIIS @DF-RKS iter 98: -3501.60880277336219 -5.39853e-02 8.42418e-04 ADIIS/DIIS @DF-RKS iter 99: -3502.05431996162451 -4.45517e-01 2.68935e-04 ADIIS/DIIS @DF-RKS iter 100: -3501.52645976017811 5.27860e-01 8.47657e-04 ADIIS/DIIS @DF-RKS iter 101: -3501.52159691671568 4.86284e-03 8.56797e-04 ADIIS/DIIS @DF-RKS iter 102: -3501.51293361838952 8.66330e-03 8.68584e-04 ADIIS/DIIS @DF-RKS iter 103: -3501.51092425014212 2.00937e-03 8.71691e-04 ADIIS/DIIS @DF-RKS iter 104: -3501.51264031199480 -1.71606e-03 8.68010e-04 ADIIS/DIIS @DF-RKS iter 105: -3501.51045864613889 2.18167e-03 8.70385e-04 ADIIS/DIIS @DF-RKS iter 106: -3501.50050556293672 9.95308e-03 8.87805e-04 ADIIS/DIIS @DF-RKS iter 107: -3501.50786125195464 -7.35569e-03 8.78262e-04 ADIIS/DIIS @DF-RKS iter 108: -3502.05642027557406 -5.48559e-01 2.68446e-04 ADIIS/DIIS @DF-RKS iter 109: -3502.05483966383144 1.58061e-03 2.75093e-04 ADIIS/DIIS @DF-RKS iter 110: -3502.05318486900887 1.65479e-03 2.81509e-04 ADIIS/DIIS @DF-RKS iter 111: -3501.52669158943627 5.26493e-01 8.71588e-04 ADIIS/DIIS @DF-RKS iter 112: -3501.48867889403755 3.80127e-02 9.14445e-04 ADIIS/DIIS @DF-RKS iter 113: -3501.48169886152164 6.98003e-03 9.24198e-04 ADIIS/DIIS @DF-RKS iter 114: -3501.48907907895864 -7.38022e-03 9.13321e-04 ADIIS/DIIS @DF-RKS iter 115: -3501.48402078752315 5.05829e-03 9.23058e-04 ADIIS/DIIS @DF-RKS iter 116: -3501.48415474848889 -1.33961e-04 9.24037e-04 ADIIS/DIIS @DF-RKS iter 117: -3501.47861322456220 5.54152e-03 9.31867e-04 ADIIS/DIIS @DF-RKS iter 118: -3501.53113024274171 -5.25170e-02 8.68595e-04 ADIIS/DIIS @DF-RKS iter 119: -3501.55160357657815 -2.04733e-02 8.62908e-04 ADIIS/DIIS @DF-RKS iter 120: -3501.54784227711843 3.76130e-03 8.51017e-04 ADIIS/DIIS @DF-RKS iter 121: -3498.21103413442279 3.33681e+00 2.45058e-03 ADIIS/DIIS @DF-RKS iter 122: -3501.83876037043046 -3.62773e+00 9.15554e-04 ADIIS/DIIS @DF-RKS iter 123: -3501.95913200191899 -1.20372e-01 6.01917e-04 ADIIS/DIIS @DF-RKS iter 124: -3502.01019740608217 -5.10654e-02 4.48245e-04 ADIIS/DIIS @DF-RKS iter 125: -3502.03788610897846 -2.76887e-02 3.50030e-04 ADIIS/DIIS @DF-RKS iter 126: -3501.47579361977978 5.62092e-01 9.28745e-04 ADIIS/DIIS @DF-RKS iter 127: -3501.47937433729612 -3.58072e-03 9.23005e-04 ADIIS/DIIS @DF-RKS iter 128: -3501.48516451017667 -5.79017e-03 9.13542e-04 ADIIS/DIIS @DF-RKS iter 129: -3501.48579149039551 -6.26980e-04 9.12184e-04 ADIIS/DIIS @DF-RKS iter 130: -3501.49816044703539 -1.23690e-02 8.90458e-04 ADIIS/DIIS @DF-RKS iter 131: -3501.50251996583756 -4.35952e-03 8.84325e-04 ADIIS/DIIS @DF-RKS iter 132: -3502.04823845011151 -5.45718e-01 3.03704e-04 ADIIS/DIIS @DF-RKS iter 133: -3501.50959884908343 5.38640e-01 8.76333e-04 ADIIS/DIIS @DF-RKS iter 134: -3502.03337332692172 -5.23774e-01 3.66980e-04 ADIIS/DIIS @DF-RKS iter 135: -3502.03073430424411 2.63902e-03 3.78155e-04 ADIIS/DIIS @DF-RKS iter 136: -3502.02582131393183 4.91299e-03 3.98743e-04 ADIIS/DIIS @DF-RKS iter 137: -3502.05237288804074 -2.65516e-02 2.80838e-04 ADIIS/DIIS @DF-RKS iter 138: -3501.48315426437239 5.69219e-01 9.15653e-04 ADIIS/DIIS @DF-RKS iter 139: -3498.47204936747721 3.01110e+00 2.09606e-03 ADIIS/DIIS @DF-RKS iter 140: -3498.53580466770518 -6.37553e-02 2.03963e-03 ADIIS/DIIS @DF-RKS iter 141: -3498.55580717423709 -2.00025e-02 2.02809e-03 ADIIS/DIIS @DF-RKS iter 142: -3501.47372185652011 -2.91791e+00 9.33184e-04 ADIIS/DIIS @DF-RKS iter 143: -3501.48366302358545 -9.94117e-03 9.15660e-04 ADIIS/DIIS @DF-RKS iter 144: -3501.48663373130239 -2.97071e-03 9.09394e-04 ADIIS/DIIS @DF-RKS iter 145: -3501.48731788350551 -6.84152e-04 9.08371e-04 ADIIS/DIIS @DF-RKS iter 146: -3501.49485598527372 -7.53810e-03 8.98509e-04 ADIIS/DIIS @DF-RKS iter 147: -3501.52181284036715 -2.69569e-02 8.51105e-04 ADIIS/DIIS @DF-RKS iter 148: -3501.56433812370597 -4.25253e-02 1.30305e-03 ADIIS/DIIS @DF-RKS iter 149: -3501.90074641265073 -3.36408e-01 7.37045e-04 ADIIS/DIIS @DF-RKS iter 150: -3501.95602379731235 -5.52774e-02 6.06034e-04 ADIIS/DIIS @DF-RKS iter 151: -3502.00236815492872 -4.63444e-02 4.79527e-04 ADIIS/DIIS @DF-RKS iter 152: -3501.45691736840763 5.45451e-01 9.59057e-04 ADIIS/DIIS @DF-RKS iter 153: -3498.70946316639493 2.74745e+00 1.97498e-03 ADIIS/DIIS @DF-RKS iter 154: -3498.69189366647652 1.75695e-02 1.98961e-03 ADIIS/DIIS @DF-RKS iter 155: -3501.45727424959614 -2.76538e+00 9.56585e-04 ADIIS/DIIS @DF-RKS iter 156: -3498.64956291997260 2.80771e+00 2.01102e-03 ADIIS/DIIS @DF-RKS iter 157: -3498.68673472730052 -3.71718e-02 1.98981e-03 ADIIS/DIIS @DF-RKS iter 158: -3501.48417433273016 -2.79744e+00 9.13633e-04 ADIIS/DIIS @DF-RKS iter 159: -3501.50990204902018 -2.57277e-02 8.72000e-04 ADIIS/DIIS @DF-RKS iter 160: -3502.02467615216210 -5.14774e-01 3.97427e-04 ADIIS/DIIS @DF-RKS iter 161: -3502.02957509124781 -4.89894e-03 3.82942e-04 ADIIS/DIIS @DF-RKS iter 162: -3502.03476849526123 -5.19340e-03 3.59643e-04 ADIIS/DIIS @DF-RKS iter 163: -3502.05203448848079 -1.72660e-02 2.76721e-04 ADIIS/DIIS @DF-RKS iter 164: -3498.69563089072517 3.35640e+00 1.99420e-03 ADIIS/DIIS @DF-RKS iter 165: -3498.70927593240231 -1.36450e-02 1.98221e-03 ADIIS/DIIS @DF-RKS iter 166: -3498.69203804762674 1.72379e-02 1.99891e-03 ADIIS/DIIS @DF-RKS iter 167: -3498.69616806943532 -4.13002e-03 1.99653e-03 ADIIS/DIIS @DF-RKS iter 168: -3498.70698275923951 -1.08147e-02 1.98860e-03 ADIIS/DIIS @DF-RKS iter 169: -3498.72058931746642 -1.36066e-02 1.97762e-03 ADIIS/DIIS @DF-RKS iter 170: -3498.60855809271152 1.12031e-01 2.04774e-03 ADIIS/DIIS @DF-RKS iter 171: -3498.71395240435550 -1.05394e-01 1.97783e-03 ADIIS/DIIS @DF-RKS iter 172: -3501.45094161866882 -2.73699e+00 9.74421e-04 ADIIS/DIIS @DF-RKS iter 173: -3501.51340476262340 -6.24631e-02 8.64334e-04 ADIIS/DIIS @DF-RKS iter 174: -3501.76105880419755 -2.47654e-01 1.03222e-03 ADIIS/DIIS @DF-RKS iter 175: -3501.94976991108479 -1.88711e-01 6.20961e-04 ADIIS/DIIS @DF-RKS iter 176: -3501.99308023483673 -4.33103e-02 5.04043e-04 ADIIS/DIIS @DF-RKS iter 177: -3502.03502027254490 -4.19400e-02 3.67137e-04 ADIIS/DIIS @DF-RKS iter 178: -3501.47200544211955 5.63015e-01 9.34599e-04 ADIIS/DIIS @DF-RKS iter 179: -3498.70244093725069 2.76956e+00 1.99852e-03 ADIIS/DIIS @DF-RKS iter 180: -3498.69558005813860 6.86088e-03 1.99375e-03 ADIIS/DIIS @DF-RKS iter 181: -3498.69740964308630 -1.82958e-03 1.98861e-03 ADIIS/DIIS @DF-RKS iter 182: -3501.45228289827674 -2.75487e+00 9.71442e-04 ADIIS/DIIS @DF-RKS iter 183: -3498.65383491143803 2.79845e+00 2.02002e-03 ADIIS/DIIS @DF-RKS iter 184: -3501.50225646300532 -2.84842e+00 8.88428e-04 ADIIS/DIIS @DF-RKS iter 185: -3502.04626099662892 -5.44005e-01 3.07268e-04 ADIIS/DIIS @DF-RKS iter 186: -3502.05134800443147 -5.08701e-03 2.85956e-04 ADIIS/DIIS @DF-RKS iter 187: -3502.04960054821140 1.74746e-03 2.94614e-04 ADIIS/DIIS @DF-RKS iter 188: -3502.05237261179036 -2.77206e-03 2.78268e-04 ADIIS/DIIS @DF-RKS iter 189: -3501.49217940452490 5.60193e-01 8.99698e-04 ADIIS/DIIS @DF-RKS iter 190: -3501.47377820401243 1.84012e-02 9.31175e-04 ADIIS/DIIS @DF-RKS iter 191: -3498.63439864706288 2.83938e+00 2.03787e-03 ADIIS/DIIS @DF-RKS iter 192: -3498.64121493493576 -6.81629e-03 2.03263e-03 ADIIS/DIIS @DF-RKS iter 193: -3498.64902629078551 -7.81136e-03 2.02909e-03 ADIIS/DIIS @DF-RKS iter 194: -3498.63637024508625 1.26560e-02 2.03633e-03 ADIIS/DIIS @DF-RKS iter 195: -3501.48105596169580 -2.84469e+00 9.18750e-04 ADIIS/DIIS @DF-RKS iter 196: -3501.51412211843990 -3.30662e-02 8.64671e-04 ADIIS/DIIS @DF-RKS iter 197: -3501.52562471241117 -1.15026e-02 8.44199e-04 ADIIS/DIIS @DF-RKS iter 198: -3502.04997440173111 -5.24350e-01 2.89599e-04 ADIIS/DIIS @DF-RKS iter 199: -3502.03901553449259 1.09589e-02 3.43335e-04 ADIIS/DIIS @DF-RKS iter 200: -3502.05079407480662 -1.17785e-02 2.92868e-04 ADIIS/DIIS PsiException: Could not converge SCF iterations in 200 iterations. Failed to converge. Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176045} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Saturday, 14 September 2024 10:55PM Process ID: 194 Host: openff-qca-qm-jw-phos-659c487567-2zgvz PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.3449569711658587, 4.107019868876921, -9.433718783073521, 0.19394383247763133, 5.380794808743247, -8.69431640881522, 0.06092413691923672, 7.906582823237071, -8.951962733960583, -2.1142920196316446, 9.048429645387145, -8.218583972129098, -4.193832402072509, 8.021450990305445, -7.24480479001611, -3.993124390501638, 5.505388041674674, -6.981214369202178, -1.8708027656979114, 4.063246932029637, -7.683036090560956, -2.268711136824588, 1.5162350441583972, -7.225863275784265, -4.575284930262403, 1.4241644045757125, -6.253462169648227, -5.696929344177327, 3.7682960516232122, -6.057353454712751, -8.263272109909062, 4.179446241573247, -5.058350070118073, -9.06980784262722, 5.808802182206809, -6.045652757659075, -8.444949025255791, 4.606673506903542, -2.1922357970568482, -8.197620780866394, 7.183547934976274, -1.657932193136673, -7.700197345018007, 8.074842087212904, 1.4267301670263017, -7.469333986078153, 10.944855816093312, 1.208584177905901, -5.304548428324459, 6.677793636012577, 2.254083794640329, -10.126489744429765, 7.160464279155412, 2.7516096387798714, -7.037966127525687, 3.459902785369151, -1.183056913327062, -11.09853605545332, 3.5120238051863404, -1.6657607958995293, -12.967031369427056, 5.338421033124254, -2.386742953811125, -11.347534906963121, 3.0319566749817124, 0.3276043937750689, -11.233856004546007, 1.2583865283780922, -3.4657930070807743, -10.36946273977386, -1.2613209955755025, -2.3486825155373716, -10.576862518699121, -3.101905555234572, -4.291355430777926, -10.02844264214699, -6.163598481009118, -3.704231446267041, -7.068051313738896, -5.710941247675163, -2.59048072571644, -4.756326958822049, -7.501330771726483, -1.6318968437466228, -2.8374495783705793, -5.109738669756903, -0.7963333551152701, -1.6801289521108178, -3.823365076129219, -2.8052193830469814, 0.40855719910773136, -2.199404437108038, -1.6900674368539037, -0.29379982326995696, -0.8667225535420374, -0.28523273614466294, 1.9925347075685516, -0.8591867816138739, -3.6822136761600013, 3.1962764370470724, 1.2609649526867357, -2.5136487242348564, 0.8477619845356921, -0.2520035467867461, -5.297223191400318, 3.908229902373436, -2.93709 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-27 15:41 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	220	95	0	3	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19437	183	0	84	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 39 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175795, 137175821, 137175827, 137175830, 137175835, 137175836, 137175837, 137175839, 137175840, 137176020, 137176023, 137176026, 137176028, 137176047, 137176052, 137176055, 137176057, 137176058, 137176060, 137176061, 137176067, 137176071, 137176072, 137176076, 137176077, 137176079, 137176098, 137176100, 137176125, 137176131, 137176134, 137176137, 137176138, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150} ------------------------------------- ------------------------------------- count : 7 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176102, 137176044, 137176109, 137176083, 137176085, 137176089, 137176090} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138468944} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 15 September 2024 04:45PM Process ID: 282 Host: openff-qca-qm-jw-phos-659c487567-2qtrm PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.7177690828713406, 3.798958973494698, -9.302319406297052, 0.4957478807995852, 5.04167944124923, -8.757801589843186, 0.33314296908554974, 7.5186502512955435, -9.272992003622042, -1.8998430925220695, 8.668118342760055, -8.75358911651989, -3.998420261705856, 7.682064773019162, -7.776972528709501, -3.75635952173637, 5.209260986723967, -7.245651523176233, -1.5704516289136838, 3.7627840197886626, -7.705117683655521, -1.9243156981468474, 1.2630127229034875, -7.017808520395043, -4.275214552326344, 1.2105139595299041, -6.149811272333814, -5.464418440286579, 3.524638730674794, -6.23209403756815, -8.091055275550369, 3.947301352682276, -5.4102129034768485, -8.878316383341192, 5.449700907137869, -6.5927284368690655, -8.44595980392384, 4.668279324036211, -2.616554776720134, -8.31204451663685, 7.289825815551237, -2.372078774864894, -8.160447365401877, 8.536535413528238, 0.6528851399368403, -7.917678343799296, 11.365318252824816, 0.13839896656376072, -5.8723072902146445, 7.2613544148264095, 1.8788165430500299, -10.726894010896924, 7.732066008578779, 1.7734804338995867, -7.066596237323759, 3.681472476384276, -1.4156414166681337, -11.095964099846233, 3.524123770114433, -2.1238222747092705, -12.982943010442074, 5.194201293652831, -3.110395285730432, -11.433636402185632, 3.232225903410099, -0.10663495660917933, -11.04986931219328, 1.101360223066659, -3.6884033672676284, -10.206327002365823, -1.2589023133694883, -2.251805146958123, -10.19309696339942, -3.304539529479882, -3.9866453946511338, -9.771951096073712, -6.285489437345222, -3.0297300359823027, -6.868547268705464, -5.8038900245476395, -1.7319237641013971, -4.690800558706514, -7.585674232693087, -0.5513299246408963, -2.7743868752467287, -5.27587380304738, 0.4809308220411158, -1.8109082691992593, -3.6736271316809206, -1.4033719776055615, 0.48327272053554526, -2.337842972606445, -0.32395356834396233, 0.05335233262626785, -1.2937194899552544, 1.398785661955191, 1.8270466488725585, -0.6661531037035344, -2.2380642988667057, 3.3133184994647737, 1.1487392880942857, -0.8827592908007551, 0.47991293319245565, 0.26129456880839375, -3.508629872273609, 3.513195431815217, -2.5922056661407598, -3.5871780216730986, 5.686991395726141, -1.5998127826930624, -4.852346341553228, 2.3603814070036315, -3.6948753222090063, -4.909365088867543, 4.314125417298281, -4.321074095610109, -1.3936703256570655, 6.068903715399348, -3.634511078404573, -0.5292669098412616, 4.831470924695416, -6.9474161329323065, -2.2604804628850195, 7.308695177590049, -7.453835250938236, -2.90404462338946, 8.00148623082724, -9.822149197327944, -3.7333095219726684, 6.169969356022537, -11.711547403902793, -3.9674053708203476, 3.611343069202073, -11.14275146616565, -3.376516121948698, 1.7818650439569956, -13.313811068897868, -3.8095264900179306, -0.7052230643782079, -12.9418145757941, -3.6233275337967537, 2.7392009405441295, -15.39390031486663, -4.393881397148935, 2.976713453972862, -8.75992407980061, -2.491373241870031, 2.344413682839825, -4.308735105400875, 0.3402414374150683, -3.182928857357361, -8.798796758178307, -2.7200959602117245, -5.375387088604568, -9.130954158870825, 1.6995259080186724, -9.507152897141749, -7.789253340653083, -5.40917009143094, -11.586349275984432, -6.894205367403332, -0.9404300205793854, -12.897942114778958, 0.7115369561685005, -4.525955073451333, -9.342197229459364, 1.627159142164597, -5.798378284048163, 4.129569831889568, 4.735516938362491, -10.173498366763223, 2.7625058383474546, 1.9047993993713603, -9.106513399865731, -1.969810874825655, 10.676338170023916, -9.20055455221152, -5.272685298505242, -0.4415032457828085, -5.474482273783289, -12.61736595785065, 6.775904266858447, -2.2219649238464845, -11.549776742381928, -1.590293560368431, -0.7032557112538905, -8.315807509472831, -1.0273791146299707, -1.42493539160058, -1.2145174742418288, -4.770626571604519, -3.061180156941286, -3.2598606208974545, -2.337260232021404, -2.04066689979885, 4.131910729150437, 2.2305761618462063, -2.1144280855272557, 5.078260901263465, -0.4921668152672396, -6.1797915289691545, 8.617167566758495, -5.895676017918855, -2.6917404355249235, 9.970798190689512, -10.172906465367666, -4.199194891839386, 6.600298856745794, -13.60277363052355, -4.6230010038637674, -1.783089715581085, -11.25060478542897, -3.2940366879209213, -1.7716534383036273, -14.505036495451142, -3.9276057184921522, 1.0754197271661676, -8.20850242344158, -1.9402573609492162], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpktiquqvp_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-659c487567-2qtrm *** at Sun Sep 15 16:45:04 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 8 Threads, 24576 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.717769082871 3.798958973495 -9.302319406297 14.003074004430 C 0.495747880800 5.041679441249 -8.757801589843 12.000000000000 N 0.333142969086 7.518650251296 -9.272992003622 14.003074004430 C -1.899843092522 8.668118342760 -8.753589116520 12.000000000000 N -3.998420261706 7.682064773019 -7.776972528710 14.003074004430 C -3.756359521736 5.209260986724 -7.245651523176 12.000000000000 C -1.570451628914 3.762784019789 -7.705117683656 12.000000000000 N -1.924315698147 1.263012722903 -7.017808520395 14.003074004430 C -4.275214552326 1.210513959530 -6.149811272334 12.000000000000 N -5.464418440287 3.524638730675 -6.232094037568 14.003074004430 C -8.091055275550 3.947301352682 -5.410212903477 12.000000000000 H -8.878316383341 5.449700907138 -6.592728436869 1.007825032230 C -8.445959803924 4.668279324036 -2.616554776720 12.000000000000 O -8.312044516637 7.289825815551 -2.372078774865 15.994914619570 P -8.160447365402 8.536535413528 0.652885139937 30.973761998420 O -7.917678343799 11.365318252825 0.138398966564 15.994914619570 O -5.872307290215 7.261354414826 1.878816543050 15.994914619570 O -10.726894010897 7.732066008579 1.773480433900 15.994914619570 H -7.066596237324 3.681472476384 -1.415641416668 1.007825032230 C -11.095964099846 3.524123770114 -2.123822274709 12.000000000000 O -12.982943010442 5.194201293653 -3.110395285730 15.994914619570 H -11.433636402186 3.232225903410 -0.106634956609 1.007825032230 C -11.049869312193 1.101360223067 -3.688403367268 12.000000000000 C -10.206327002366 -1.258902313369 -2.251805146958 12.000000000000 O -10.193096963399 -3.304539529480 -3.986645394651 15.994914619570 P -9.771951096074 -6.285489437345 -3.029730035982 30.973761998420 O -6.868547268705 -5.803890024548 -1.731923764101 15.994914619570 P -4.690800558707 -7.585674232693 -0.551329924641 30.973761998420 O -2.774386875247 -5.275873803047 0.480930822041 15.994914619570 C -1.810908269199 -3.673627131681 -1.403371977606 12.000000000000 C 0.483272720536 -2.337842972606 -0.323953568344 12.000000000000 H 0.053352332626 -1.293719489955 1.398785661955 1.007825032230 C 1.827046648873 -0.666153103704 -2.238064298867 12.000000000000 O 3.313318499465 1.148739288094 -0.882759290801 15.994914619570 H 0.479912933192 0.261294568808 -3.508629872274 1.007825032230 C 3.513195431815 -2.592205666141 -3.587178021673 12.000000000000 O 5.686991395726 -1.599812782693 -4.852346341553 15.994914619570 H 2.360381407004 -3.694875322209 -4.909365088868 1.007825032230 C 4.314125417298 -4.321074095610 -1.393670325657 12.000000000000 H 6.068903715399 -3.634511078405 -0.529266909841 1.007825032230 N 4.831470924695 -6.947416132932 -2.260480462885 14.003074004430 C 7.308695177590 -7.453835250938 -2.904044623389 12.000000000000 C 8.001486230827 -9.822149197328 -3.733309521973 12.000000000000 C 6.169969356023 -11.711547403903 -3.967405370820 12.000000000000 C 3.611343069202 -11.142751466166 -3.376516121949 12.000000000000 C 1.781865043957 -13.313811068898 -3.809526490018 12.000000000000 N -0.705223064378 -12.941814575794 -3.623327533797 14.003074004430 O 2.739200940544 -15.393900314867 -4.393881397149 15.994914619570 C 2.976713453973 -8.759924079801 -2.491373241870 12.000000000000 O 2.344413682840 -4.308735105401 0.340241437415 15.994914619570 O -3.182928857357 -8.798796758178 -2.720095960212 15.994914619570 O -5.375387088605 -9.130954158871 1.699525908019 15.994914619570 O -9.507152897142 -7.789253340653 -5.409170091431 15.994914619570 O -11.586349275984 -6.894205367403 -0.940430020579 15.994914619570 H -12.897942114779 0.711536956169 -4.525955073451 1.007825032230 O -9.342197229459 1.627159142165 -5.798378284048 15.994914619570 H 4.129569831890 4.735516938362 -10.173498366763 1.007825032230 H 2.762505838347 1.904799399371 -9.106513399866 1.007825032230 H -1.969810874826 10.676338170024 -9.200554552212 1.007825032230 H -5.272685298505 -0.441503245783 -5.474482273783 1.007825032230 H -12.617365957851 6.775904266858 -2.221964923846 1.007825032230 H -11.549776742382 -1.590293560368 -0.703255711254 1.007825032230 H -8.315807509473 -1.027379114630 -1.424935391601 1.007825032230 H -1.214517474242 -4.770626571605 -3.061180156941 1.007825032230 H -3.259860620897 -2.337260232021 -2.040666899799 1.007825032230 H 4.131910729150 2.230576161846 -2.114428085527 1.007825032230 H 5.078260901263 -0.492166815267 -6.179791528969 1.007825032230 H 8.617167566758 -5.895676017919 -2.691740435525 1.007825032230 H 9.970798190690 -10.172906465368 -4.199194891839 1.007825032230 H 6.600298856746 -13.602773630524 -4.623001003864 1.007825032230 H -1.783089715581 -11.250604785429 -3.294036687921 1.007825032230 H -1.771653438304 -14.505036495451 -3.927605718492 1.007825032230 H 1.075419727166 -8.208502423442 -1.940257360949 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00148 B = 0.00109 C = 0.00084 [cm^-1] Rotational constants: A = 44.42193 B = 32.76951 C = 25.08591 [MHz] Nuclear repulsion = 7532.907157484033632 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1469835 Total Blocks = 10068 Max Points = 256 Max Functions = 398 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 9.773 GiB; user supplied 9.773 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 10007 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 44.4220 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 5.028 [GiB]. Minimum eigenvalue in the overlap matrix is 7.7431955072E-04. Reciprocal condition number of the overlap matrix is 1.0787330571E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.52743819914531 -3.50153e+03 0.00000e+00 @DF-RKS iter 1: -3498.93673240152111 2.59071e+00 3.53762e-03 ADIIS/DIIS @DF-RKS iter 2: -3457.43019855615512 4.15065e+01 7.38913e-03 ADIIS/DIIS @DF-RKS iter 3: -3312.15401724049889 1.45276e+02 1.49330e-02 ADIIS/DIIS @DF-RKS iter 4: -3479.57741351537561 -1.67423e+02 5.72316e-03 ADIIS/DIIS @DF-RKS iter 5: -3501.58552868540210 -2.20081e+01 1.25373e-03 ADIIS/DIIS @DF-RKS iter 6: -3501.79446155198139 -2.08933e-01 9.86057e-04 ADIIS/DIIS @DF-RKS iter 7: -3501.96939665392256 -1.74935e-01 5.60244e-04 ADIIS/DIIS @DF-RKS iter 8: -3502.03555009981528 -6.61534e-02 3.54547e-04 ADIIS/DIIS @DF-RKS iter 9: -3498.46329191745917 3.57226e+00 2.11274e-03 ADIIS/DIIS @DF-RKS iter 10: -3498.67039920103844 -2.07107e-01 2.01769e-03 ADIIS/DIIS @DF-RKS iter 11: -3501.46817264253195 -2.79777e+00 9.43311e-04 ADIIS/DIIS @DF-RKS iter 12: -3502.03962094453345 -5.71448e-01 3.47835e-04 ADIIS/DIIS @DF-RKS iter 13: -3501.52021194695772 5.19409e-01 8.56448e-04 ADIIS/DIIS @DF-RKS iter 14: -3501.52810347004061 -7.89152e-03 8.40756e-04 ADIIS/DIIS @DF-RKS iter 15: -3502.05402572750563 -5.25922e-01 2.69340e-04 ADIIS/DIIS @DF-RKS iter 16: -3501.50847934251760 5.45546e-01 8.71268e-04 ADIIS/DIIS @DF-RKS iter 17: -3501.50590548232549 2.57386e-03 8.79102e-04 ADIIS/DIIS @DF-RKS iter 18: -3501.51099510945096 -5.08963e-03 8.69470e-04 ADIIS/DIIS @DF-RKS iter 19: -3501.50914138934240 1.85372e-03 8.72302e-04 ADIIS/DIIS @DF-RKS iter 20: -3501.50471075323640 4.43064e-03 8.79944e-04 ADIIS/DIIS @DF-RKS iter 21: -3501.50479041882727 -7.96656e-05 8.79860e-04 ADIIS/DIIS @DF-RKS iter 22: -3501.50193128181218 2.85914e-03 8.84458e-04 ADIIS/DIIS @DF-RKS iter 23: -3501.52274008210816 -2.08088e-02 8.52174e-04 ADIIS/DIIS @DF-RKS iter 24: -3501.53107830675208 -8.33822e-03 8.45325e-04 ADIIS/DIIS @DF-RKS iter 25: -3501.67573658466017 -1.44658e-01 8.27184e-04 ADIIS/DIIS @DF-RKS iter 26: -3486.63004238204485 1.50457e+01 4.37456e-03 ADIIS/DIIS @DF-RKS iter 27: -3501.56209707814787 -1.49321e+01 1.35322e-03 ADIIS/DIIS @DF-RKS iter 28: -3501.85362997021684 -2.91533e-01 8.17332e-04 ADIIS/DIIS @DF-RKS iter 29: -3501.95702967050192 -1.03400e-01 6.03831e-04 ADIIS/DIIS @DF-RKS iter 30: -3502.02513159824593 -6.81019e-02 4.03034e-04 ADIIS/DIIS @DF-RKS iter 31: -3498.57748174792550 3.44765e+00 2.06484e-03 ADIIS/DIIS @DF-RKS iter 32: -3501.46558808302825 -2.88811e+00 9.47018e-04 ADIIS/DIIS @DF-RKS iter 33: -3501.48802288073239 -2.24348e-02 9.09809e-04 ADIIS/DIIS @DF-RKS iter 34: -3498.47679470241974 3.01123e+00 2.07785e-03 ADIIS/DIIS @DF-RKS iter 35: -3501.50447245455916 -3.02768e+00 8.81843e-04 ADIIS/DIIS @DF-RKS iter 36: -3501.51983053642789 -1.53581e-02 8.54299e-04 ADIIS/DIIS @DF-RKS iter 37: -3502.03275113191194 -5.12921e-01 3.69945e-04 ADIIS/DIIS @DF-RKS iter 38: -3501.49006408850209 5.42687e-01 9.08647e-04 ADIIS/DIIS @DF-RKS iter 39: -3502.03171656332051 -5.41652e-01 3.77977e-04 ADIIS/DIIS @DF-RKS iter 40: -3502.00173215315272 2.99844e-02 4.79159e-04 ADIIS/DIIS @DF-RKS iter 41: -3502.03109776064639 -2.93656e-02 3.77031e-04 ADIIS/DIIS @DF-RKS iter 42: -3493.68618525701049 8.34491e+00 2.97689e-03 ADIIS/DIIS @DF-RKS iter 43: -3498.49385045903273 -4.80767e+00 2.10938e-03 ADIIS/DIIS @DF-RKS iter 44: -3498.47887641527495 1.49740e-02 2.12368e-03 ADIIS/DIIS @DF-RKS iter 45: -3498.46886661899907 1.00098e-02 2.12952e-03 ADIIS/DIIS @DF-RKS iter 46: -3498.48122539910173 -1.23588e-02 2.12157e-03 ADIIS/DIIS @DF-RKS iter 47: -3501.44841871613880 -2.96719e+00 9.72261e-04 ADIIS/DIIS @DF-RKS iter 48: -3501.50130740512895 -5.28887e-02 8.88635e-04 ADIIS/DIIS @DF-RKS iter 49: -3501.50162219521644 -3.14790e-04 8.86815e-04 ADIIS/DIIS @DF-RKS iter 50: -3502.03428078771003 -5.32659e-01 3.69350e-04 ADIIS/DIIS @DF-RKS iter 51: -3502.03787223958352 -3.59145e-03 3.47057e-04 ADIIS/DIIS @DF-RKS iter 52: -3502.04113556327911 -3.26332e-03 3.33633e-04 ADIIS/DIIS @DF-RKS iter 53: -3502.04482921470799 -3.69365e-03 3.16320e-04 ADIIS/DIIS @DF-RKS iter 54: -3498.68771288543803 3.35712e+00 2.00352e-03 ADIIS/DIIS @DF-RKS iter 55: -3498.67819919160502 9.51369e-03 2.01032e-03 ADIIS/DIIS @DF-RKS iter 56: -3498.72125584369542 -4.30567e-02 1.97539e-03 ADIIS/DIIS @DF-RKS iter 57: -3498.70299487300053 1.82610e-02 1.98934e-03 ADIIS/DIIS @DF-RKS iter 58: -3498.66702119956426 3.59737e-02 2.00945e-03 ADIIS/DIIS @DF-RKS iter 59: -3498.66232973714841 4.69146e-03 2.01632e-03 ADIIS/DIIS @DF-RKS iter 60: -3498.45837172334586 2.03958e-01 2.11227e-03 ADIIS/DIIS @DF-RKS iter 61: -3501.43274747046780 -2.97438e+00 1.01554e-03 ADIIS/DIIS @DF-RKS iter 62: -3502.05323767457912 -6.20490e-01 2.77472e-04 ADIIS/DIIS @DF-RKS iter 63: -3501.51529897619412 5.37939e-01 8.61666e-04 ADIIS/DIIS @DF-RKS iter 64: -3501.50967272884145 5.62625e-03 8.73273e-04 ADIIS/DIIS @DF-RKS iter 65: -3501.51820344501220 -8.53072e-03 8.58191e-04 ADIIS/DIIS @DF-RKS iter 66: -3501.52852128448694 -1.03178e-02 8.41305e-04 ADIIS/DIIS @DF-RKS iter 67: -3502.05499355865049 -5.26472e-01 2.67955e-04 ADIIS/DIIS @DF-RKS iter 68: -3502.05308564579536 1.90791e-03 2.76649e-04 ADIIS/DIIS @DF-RKS iter 69: -3502.05206800146152 1.01764e-03 2.81160e-04 ADIIS/DIIS @DF-RKS iter 70: -3501.80713539043609 2.44933e-01 7.55318e-04 ADIIS/DIIS @DF-RKS iter 71: -3501.48649956353847 3.20636e-01 9.14301e-04 ADIIS/DIIS @DF-RKS iter 72: -3498.70297799711898 2.78352e+00 1.99731e-03 ADIIS/DIIS @DF-RKS iter 73: -3501.46423059815152 -2.76125e+00 9.49415e-04 ADIIS/DIIS @DF-RKS iter 74: -3501.47900280861950 -1.47722e-02 9.24088e-04 ADIIS/DIIS @DF-RKS iter 75: -3498.71256228678249 2.76644e+00 1.98251e-03 ADIIS/DIIS @DF-RKS iter 76: -3498.72645279884864 -1.38905e-02 1.97900e-03 ADIIS/DIIS @DF-RKS iter 77: -3501.50490590163008 -2.77845e+00 8.88151e-04 ADIIS/DIIS @DF-RKS iter 78: -3501.53264288212858 -2.77370e-02 8.55368e-04 ADIIS/DIIS @DF-RKS iter 79: -3501.52466742658362 7.97546e-03 8.53510e-04 ADIIS/DIIS @DF-RKS iter 80: -3501.61264479101601 -8.79774e-02 1.23456e-03 ADIIS/DIIS @DF-RKS iter 81: -3501.88669982612100 -2.74055e-01 7.59810e-04 ADIIS/DIIS @DF-RKS iter 82: -3501.94996341919250 -6.32636e-02 6.21282e-04 ADIIS/DIIS @DF-RKS iter 83: -3502.03437850722685 -8.44151e-02 3.66352e-04 ADIIS/DIIS @DF-RKS iter 84: -3498.73157054791409 3.30281e+00 1.96530e-03 ADIIS/DIIS @DF-RKS iter 85: -3498.68940489468059 4.21657e-02 1.99253e-03 ADIIS/DIIS @DF-RKS iter 86: -3498.69594724384251 -6.54235e-03 1.99633e-03 ADIIS/DIIS @DF-RKS iter 87: -3498.72977916842729 -3.38319e-02 1.96553e-03 ADIIS/DIIS @DF-RKS iter 88: -3498.72247414114281 7.30503e-03 1.96831e-03 ADIIS/DIIS @DF-RKS iter 89: -3498.70542882160316 1.70453e-02 1.97830e-03 ADIIS/DIIS @DF-RKS iter 90: -3498.55199585290075 1.53433e-01 2.06987e-03 ADIIS/DIIS @DF-RKS iter 91: -3498.51329868865878 3.86972e-02 2.09577e-03 ADIIS/DIIS @DF-RKS iter 92: -3498.75359070929153 -2.40292e-01 2.02258e-03 ADIIS/DIIS @DF-RKS iter 93: -3502.05508501884697 -3.30149e+00 2.53538e-04 ADIIS/DIIS @DF-RKS iter 94: -3501.48725465958114 5.67830e-01 9.12936e-04 ADIIS/DIIS @DF-RKS iter 95: -3501.52903821983182 -4.17836e-02 8.33265e-04 ADIIS/DIIS @DF-RKS iter 96: -3502.04862694940448 -5.19589e-01 3.06788e-04 ADIIS/DIIS @DF-RKS iter 97: -3501.55481748843113 4.93809e-01 8.44850e-04 ADIIS/DIIS @DF-RKS iter 98: -3501.60880277336219 -5.39853e-02 8.42418e-04 ADIIS/DIIS @DF-RKS iter 99: -3502.05431996162451 -4.45517e-01 2.68935e-04 ADIIS/DIIS @DF-RKS iter 100: -3501.52645976017811 5.27860e-01 8.47657e-04 ADIIS/DIIS @DF-RKS iter 101: -3501.52159691671568 4.86284e-03 8.56797e-04 ADIIS/DIIS @DF-RKS iter 102: -3501.51293361838952 8.66330e-03 8.68584e-04 ADIIS/DIIS @DF-RKS iter 103: -3501.51092425014212 2.00937e-03 8.71691e-04 ADIIS/DIIS @DF-RKS iter 104: -3501.51264031199480 -1.71606e-03 8.68010e-04 ADIIS/DIIS @DF-RKS iter 105: -3501.51045864613889 2.18167e-03 8.70385e-04 ADIIS/DIIS @DF-RKS iter 106: -3501.50050556293672 9.95308e-03 8.87805e-04 ADIIS/DIIS @DF-RKS iter 107: -3501.50786125195464 -7.35569e-03 8.78262e-04 ADIIS/DIIS @DF-RKS iter 108: -3502.05642027557406 -5.48559e-01 2.68446e-04 ADIIS/DIIS @DF-RKS iter 109: -3502.05483966383144 1.58061e-03 2.75093e-04 ADIIS/DIIS @DF-RKS iter 110: -3502.05318486900887 1.65479e-03 2.81509e-04 ADIIS/DIIS @DF-RKS iter 111: -3501.52669158943627 5.26493e-01 8.71588e-04 ADIIS/DIIS @DF-RKS iter 112: -3501.48867889403755 3.80127e-02 9.14445e-04 ADIIS/DIIS @DF-RKS iter 113: -3501.48169886152164 6.98003e-03 9.24198e-04 ADIIS/DIIS @DF-RKS iter 114: -3501.48907907895864 -7.38022e-03 9.13321e-04 ADIIS/DIIS @DF-RKS iter 115: -3501.48402078752315 5.05829e-03 9.23058e-04 ADIIS/DIIS @DF-RKS iter 116: -3501.48415474848889 -1.33961e-04 9.24037e-04 ADIIS/DIIS @DF-RKS iter 117: -3501.47861322456220 5.54152e-03 9.31867e-04 ADIIS/DIIS @DF-RKS iter 118: -3501.53113024274171 -5.25170e-02 8.68595e-04 ADIIS/DIIS @DF-RKS iter 119: -3501.55160357657815 -2.04733e-02 8.62908e-04 ADIIS/DIIS @DF-RKS iter 120: -3501.54784227711843 3.76130e-03 8.51017e-04 ADIIS/DIIS @DF-RKS iter 121: -3498.21103413442279 3.33681e+00 2.45058e-03 ADIIS/DIIS @DF-RKS iter 122: -3501.83876037043046 -3.62773e+00 9.15554e-04 ADIIS/DIIS @DF-RKS iter 123: -3501.95913200191899 -1.20372e-01 6.01917e-04 ADIIS/DIIS @DF-RKS iter 124: -3502.01019740608217 -5.10654e-02 4.48245e-04 ADIIS/DIIS @DF-RKS iter 125: -3502.03788610897846 -2.76887e-02 3.50030e-04 ADIIS/DIIS @DF-RKS iter 126: -3501.47579361977978 5.62092e-01 9.28745e-04 ADIIS/DIIS @DF-RKS iter 127: -3501.47937433729612 -3.58072e-03 9.23005e-04 ADIIS/DIIS @DF-RKS iter 128: -3501.48516451017667 -5.79017e-03 9.13542e-04 ADIIS/DIIS @DF-RKS iter 129: -3501.48579149039551 -6.26980e-04 9.12184e-04 ADIIS/DIIS @DF-RKS iter 130: -3501.49816044703539 -1.23690e-02 8.90458e-04 ADIIS/DIIS @DF-RKS iter 131: -3501.50251996583756 -4.35952e-03 8.84325e-04 ADIIS/DIIS @DF-RKS iter 132: -3502.04823845011151 -5.45718e-01 3.03704e-04 ADIIS/DIIS @DF-RKS iter 133: -3501.50959884908343 5.38640e-01 8.76333e-04 ADIIS/DIIS @DF-RKS iter 134: -3502.03337332692172 -5.23774e-01 3.66980e-04 ADIIS/DIIS @DF-RKS iter 135: -3502.03073430424411 2.63902e-03 3.78155e-04 ADIIS/DIIS @DF-RKS iter 136: -3502.02582131393183 4.91299e-03 3.98743e-04 ADIIS/DIIS @DF-RKS iter 137: -3502.05237288804074 -2.65516e-02 2.80838e-04 ADIIS/DIIS @DF-RKS iter 138: -3501.48315426437239 5.69219e-01 9.15653e-04 ADIIS/DIIS @DF-RKS iter 139: -3498.47204936747721 3.01110e+00 2.09606e-03 ADIIS/DIIS @DF-RKS iter 140: -3498.53580466770518 -6.37553e-02 2.03963e-03 ADIIS/DIIS @DF-RKS iter 141: -3498.55580717423709 -2.00025e-02 2.02809e-03 ADIIS/DIIS @DF-RKS iter 142: -3501.47372185652011 -2.91791e+00 9.33184e-04 ADIIS/DIIS @DF-RKS iter 143: -3501.48366302358545 -9.94117e-03 9.15660e-04 ADIIS/DIIS @DF-RKS iter 144: -3501.48663373130239 -2.97071e-03 9.09394e-04 ADIIS/DIIS @DF-RKS iter 145: -3501.48731788350551 -6.84152e-04 9.08371e-04 ADIIS/DIIS @DF-RKS iter 146: -3501.49485598527372 -7.53810e-03 8.98509e-04 ADIIS/DIIS @DF-RKS iter 147: -3501.52181284036715 -2.69569e-02 8.51105e-04 ADIIS/DIIS @DF-RKS iter 148: -3501.56433812370597 -4.25253e-02 1.30305e-03 ADIIS/DIIS @DF-RKS iter 149: -3501.90074641265073 -3.36408e-01 7.37045e-04 ADIIS/DIIS @DF-RKS iter 150: -3501.95602379731235 -5.52774e-02 6.06034e-04 ADIIS/DIIS @DF-RKS iter 151: -3502.00236815492872 -4.63444e-02 4.79527e-04 ADIIS/DIIS @DF-RKS iter 152: -3501.45691736840763 5.45451e-01 9.59057e-04 ADIIS/DIIS @DF-RKS iter 153: -3498.70946316639493 2.74745e+00 1.97498e-03 ADIIS/DIIS @DF-RKS iter 154: -3498.69189366647652 1.75695e-02 1.98961e-03 ADIIS/DIIS @DF-RKS iter 155: -3501.45727424959614 -2.76538e+00 9.56585e-04 ADIIS/DIIS @DF-RKS iter 156: -3498.64956291997260 2.80771e+00 2.01102e-03 ADIIS/DIIS @DF-RKS iter 157: -3498.68673472730052 -3.71718e-02 1.98981e-03 ADIIS/DIIS @DF-RKS iter 158: -3501.48417433273016 -2.79744e+00 9.13633e-04 ADIIS/DIIS @DF-RKS iter 159: -3501.50990204902018 -2.57277e-02 8.72000e-04 ADIIS/DIIS @DF-RKS iter 160: -3502.02467615216210 -5.14774e-01 3.97427e-04 ADIIS/DIIS @DF-RKS iter 161: -3502.02957509124781 -4.89894e-03 3.82942e-04 ADIIS/DIIS @DF-RKS iter 162: -3502.03476849526123 -5.19340e-03 3.59643e-04 ADIIS/DIIS @DF-RKS iter 163: -3502.05203448848079 -1.72660e-02 2.76721e-04 ADIIS/DIIS @DF-RKS iter 164: -3498.69563089072517 3.35640e+00 1.99420e-03 ADIIS/DIIS @DF-RKS iter 165: -3498.70927593240231 -1.36450e-02 1.98221e-03 ADIIS/DIIS @DF-RKS iter 166: -3498.69203804762674 1.72379e-02 1.99891e-03 ADIIS/DIIS @DF-RKS iter 167: -3498.69616806943532 -4.13002e-03 1.99653e-03 ADIIS/DIIS @DF-RKS iter 168: -3498.70698275923951 -1.08147e-02 1.98860e-03 ADIIS/DIIS @DF-RKS iter 169: -3498.72058931746642 -1.36066e-02 1.97762e-03 ADIIS/DIIS @DF-RKS iter 170: -3498.60855809271152 1.12031e-01 2.04774e-03 ADIIS/DIIS @DF-RKS iter 171: -3498.71395240435550 -1.05394e-01 1.97783e-03 ADIIS/DIIS @DF-RKS iter 172: -3501.45094161866882 -2.73699e+00 9.74421e-04 ADIIS/DIIS @DF-RKS iter 173: -3501.51340476262340 -6.24631e-02 8.64334e-04 ADIIS/DIIS @DF-RKS iter 174: -3501.76105880419755 -2.47654e-01 1.03222e-03 ADIIS/DIIS @DF-RKS iter 175: -3501.94976991108479 -1.88711e-01 6.20961e-04 ADIIS/DIIS @DF-RKS iter 176: -3501.99308023483673 -4.33103e-02 5.04043e-04 ADIIS/DIIS @DF-RKS iter 177: -3502.03502027254490 -4.19400e-02 3.67137e-04 ADIIS/DIIS @DF-RKS iter 178: -3501.47200544211955 5.63015e-01 9.34599e-04 ADIIS/DIIS @DF-RKS iter 179: -3498.70244093725069 2.76956e+00 1.99852e-03 ADIIS/DIIS @DF-RKS iter 180: -3498.69558005813860 6.86088e-03 1.99375e-03 ADIIS/DIIS @DF-RKS iter 181: -3498.69740964308630 -1.82958e-03 1.98861e-03 ADIIS/DIIS @DF-RKS iter 182: -3501.45228289827674 -2.75487e+00 9.71442e-04 ADIIS/DIIS @DF-RKS iter 183: -3498.65383491143803 2.79845e+00 2.02002e-03 ADIIS/DIIS @DF-RKS iter 184: -3501.50225646300532 -2.84842e+00 8.88428e-04 ADIIS/DIIS @DF-RKS iter 185: -3502.04626099662892 -5.44005e-01 3.07268e-04 ADIIS/DIIS @DF-RKS iter 186: -3502.05134800443147 -5.08701e-03 2.85956e-04 ADIIS/DIIS @DF-RKS iter 187: -3502.04960054821140 1.74746e-03 2.94614e-04 ADIIS/DIIS @DF-RKS iter 188: -3502.05237261179036 -2.77206e-03 2.78268e-04 ADIIS/DIIS @DF-RKS iter 189: -3501.49217940452490 5.60193e-01 8.99698e-04 ADIIS/DIIS @DF-RKS iter 190: -3501.47377820401243 1.84012e-02 9.31175e-04 ADIIS/DIIS @DF-RKS iter 191: -3498.63439864706288 2.83938e+00 2.03787e-03 ADIIS/DIIS @DF-RKS iter 192: -3498.64121493493576 -6.81629e-03 2.03263e-03 ADIIS/DIIS @DF-RKS iter 193: -3498.64902629078551 -7.81136e-03 2.02909e-03 ADIIS/DIIS @DF-RKS iter 194: -3498.63637024508625 1.26560e-02 2.03633e-03 ADIIS/DIIS @DF-RKS iter 195: -3501.48105596169580 -2.84469e+00 9.18750e-04 ADIIS/DIIS @DF-RKS iter 196: -3501.51412211843990 -3.30662e-02 8.64671e-04 ADIIS/DIIS @DF-RKS iter 197: -3501.52562471241117 -1.15026e-02 8.44199e-04 ADIIS/DIIS @DF-RKS iter 198: -3502.04997440173111 -5.24350e-01 2.89599e-04 ADIIS/DIIS @DF-RKS iter 199: -3502.03901553449259 1.09589e-02 3.43335e-04 ADIIS/DIIS @DF-RKS iter 200: -3502.05079407480662 -1.17785e-02 2.92868e-04 ADIIS/DIIS PsiException: Could not converge SCF iterations in 200 iterations. Failed to converge. Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176045} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Saturday, 14 September 2024 10:55PM Process ID: 194 Host: openff-qca-qm-jw-phos-659c487567-2zgvz PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.3449569711658587, 4.107019868876921, -9.433718783073521, 0.19394383247763133, 5.380794808743247, -8.69431640881522, 0.06092413691923672, 7.906582823237071, -8.951962733960583, -2.1142920196316446, 9.048429645387145, -8.218583972129098, -4.193832402072509, 8.021450990305445, -7.24480479001611, -3.993124390501638, 5.505388041674674, -6.981214369202178, -1.8708027656979114, 4.063246932029637, -7.683036090560956, -2.268711136824588, 1.5162350441583972, -7.225863275784265, -4.575284930262403, 1.4241644045757125, -6.253462169648227, -5.696929344177327, 3.7682960516232122, -6.057353454712751, -8.263272109909062, 4.179446241573247, -5.058350070118073, -9.06980784262722, 5.808802182206809, -6.045652757659075, -8.444949025255791, 4.606673506903542, -2.1922357970568482, -8.197620780866394, 7.183547934976274, -1.657932193136673, -7.700197345018007, 8.074842087212904, 1.4267301670263017, -7.469333986078153, 10.944855816093312, 1.208584177905901, -5.304548428324459, 6.677793636012577, 2.254083794640329, -10.126489744429765, 7.160464279155412, 2.7516096387798714, -7.037966127525687, 3.459902785369151, -1.183056913327062, -11.09853605545332, 3.5120238051863404, -1.6657607958995293, -12.967031369427056, 5.338421033124254, -2.386742953811125, -11.347534906963121, 3.0319566749817124, 0.3276043937750689, -11.233856004546007, 1.2583865283780922, -3.4657930070807743, -10.36946273977386, -1.2613209955755025, -2.3486825155373716, -10.576862518699121, -3.101905555234572, -4.291355430777926, -10.02844264214699, -6.163598481009118, -3.704231446267041, -7.068051313738896, -5.710941247675163, -2.59048072571644, -4.756326958822049, -7.501330771726483, -1.6318968437466228, -2.8374495783705793, -5.109738669756903, -0.7963333551152701, -1.6801289521108178, -3.823365076129219, -2.8052193830469814, 0.40855719910773136, -2.199404437108038, -1.6900674368539037, -0.29379982326995696, -0.8667225535420374, -0.28523273614466294, 1.9925347075685516, -0.8591867816138739, -3.6822136761600013, 3.1962764370470724, 1.2609649526867357, -2.5136487242348564, 0.8477619845356921, -0.2520035467867461, -5.297223191400318, 3.908229902373436, -2.9370954514558685, -4.355466066552506, 6.238009879322641, -2.1236008808144824, -5.467067802012848, 2.983070067346267, -4.319647694442353, -5.591536736899869, 4.382952133238039, -4.1598937184719755, -1.7686092374364952, 5.9597575278602335, -3.2211330904832427, -0.8004452629370363, 5.03036368380704, -6.88523129314533, -1.9646644114816834, 7.537997370725923, -7.5887032725707915, -2.137678849877348, 8.201566118373206, -10.101916775018443, -2.3325863616545357, 6.311210342712408, -11.945995140550277, -2.395911621323492, 3.7234983404914077, -11.199794294289584, -2.279970401404407, 1.8138584436162164, -13.328613713459148, -2.4511925462127278, -0.6867563293818612, -12.90060419921228, -2.5938303654208235, 2.703820252661863, -15.51232868478829, -2.507011118914986, 3.145638378647379, -8.66878615670638, -2.034399494764279, 2.158689472691364, -3.9261649529793394, -0.4056859155297768, -3.385651530972024, -8.792702743632848, -3.823240160278912, -5.287924531602279, -8.936655053466623, 0.74119592 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-27 23:46 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	222	74	0	22	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19468	96	55	105	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 39 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175795, 137175821, 137175827, 137175830, 137175835, 137175836, 137175837, 137175839, 137175840, 137176020, 137176023, 137176026, 137176028, 137176047, 137176052, 137176055, 137176057, 137176058, 137176060, 137176061, 137176067, 137176071, 137176072, 137176076, 137176077, 137176079, 137176098, 137176100, 137176125, 137176131, 137176134, 137176137, 137176138, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150} ------------------------------------- ------------------------------------- count : 10 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175510, 137175673, 137190303, 137230744, 137589884, 137868191, 138252264, 138329292, 138430410, 138468944} ------------------------------------- ------------------------------------- count : 7 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176102, 137176044, 137176109, 137176083, 137176085, 137176089, 137176090} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 15 September 2024 04:45PM Process ID: 282 Host: openff-qca-qm-jw-phos-659c487567-2qtrm PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.7177690828713406, 3.798958973494698, -9.302319406297052, 0.4957478807995852, 5.04167944124923, -8.757801589843186, 0.33314296908554974, 7.5186502512955435, -9.272992003622042, -1.8998430925220695, 8.668118342760055, -8.75358911651989, -3.998420261705856, 7.682064773019162, -7.776972528709501, -3.75635952173637, 5.209260986723967, -7.245651523176233, -1.5704516289136838, 3.7627840197886626, -7.705117683655521, -1.9243156981468474, 1.2630127229034875, -7.017808520395043, -4.275214552326344, 1.2105139595299041, -6.149811272333814, -5.464418440286579, 3.524638730674794, -6.23209403756815, -8.091055275550369, 3.947301352682276, -5.4102129034768485, -8.878316383341192, 5.449700907137869, -6.5927284368690655, -8.44595980392384, 4.668279324036211, -2.616554776720134, -8.31204451663685, 7.289825815551237, -2.372078774864894, -8.160447365401877, 8.536535413528238, 0.6528851399368403, -7.917678343799296, 11.365318252824816, 0.13839896656376072, -5.8723072902146445, 7.2613544148264095, 1.8788165430500299, -10.726894010896924, 7.732066008578779, 1.7734804338995867, -7.066596237323759, 3.681472476384276, -1.4156414166681337, -11.095964099846233, 3.524123770114433, -2.1238222747092705, -12.982943010442074, 5.194201293652831, -3.110395285730432, -11.433636402185632, 3.232225903410099, -0.10663495660917933, -11.04986931219328, 1.101360223066659, -3.6884033672676284, -10.206327002365823, -1.2589023133694883, -2.251805146958123, -10.19309696339942, -3.304539529479882, -3.9866453946511338, -9.771951096073712, -6.285489437345222, -3.0297300359823027, -6.868547268705464, -5.8038900245476395, -1.7319237641013971, -4.690800558706514, -7.585674232693087, -0.5513299246408963, -2.7743868752467287, -5.27587380304738, 0.4809308220411158, -1.8109082691992593, -3.6736271316809206, -1.4033719776055615, 0.48327272053554526, -2.337842972606445, -0.32395356834396233, 0.05335233262626785, -1.2937194899552544, 1.398785661955191, 1.8270466488725585, -0.6661531037035344, -2.2380642988667057, 3.3133184994647737, 1.1487392880942857, -0.8827592908007551, 0.47991293319245565, 0.26129456880839375, -3.508629872273609, 3.513195431815217, -2.5922056661407598, -3.5871780216730986, 5.686991395726141, -1.5998127826930624, -4.852346341553228, 2.3603814070036315, -3.6948753222090063, -4.909365088867543, 4.314125417298281, -4.321074095610109, -1.3936703256570655, 6.068903715399348, -3.634511078404573, -0.5292669098412616, 4.831470924695416, -6.9474161329323065, -2.2604804628850195, 7.308695177590049, -7.453835250938236, -2.90404462338946, 8.00148623082724, -9.822149197327944, -3.7333095219726684, 6.169969356022537, -11.711547403902793, -3.9674053708203476, 3.611343069202073, -11.14275146616565, -3.376516121948698, 1.7818650439569956, -13.313811068897868, -3.8095264900179306, -0.7052230643782079, -12.9418145757941, -3.6233275337967537, 2.7392009405441295, -15.39390031486663, -4.393881397148935, 2.976713453972862, -8.75992407980061, -2.491373241870031, 2.344413682839825, -4.308735105400875, 0.3402414374150683, -3.182928857357361, -8.798796758178307, -2.7200959602117245, -5.375387088604568, -9.130954158870825, 1.6995259080186724, -9.507152897141749, -7.789253340653083, -5.40917009143094, -11.586349275984432, -6.894205367403332, -0.9404300205793854, -12.897942114778958, 0.7115369561685005, -4.525955073451333, -9.342197229459364, 1.627159142164597, -5.798378284048163, 4.129569831889568, 4.735516938362491, -10.173498366763223, 2.7625058383474546, 1.9047993993713603, -9.106513399865731, -1.969810874825655, 10.676338170023916, -9.20055455221152, -5.272685298505242, -0.4415032457828085, -5.474482273783289, -12.61736595785065, 6.775904266858447, -2.2219649238464845, -11.549776742381928, -1.590293560368431, -0.7032557112538905, -8.315807509472831, -1.0273791146299707, -1.42493539160058, -1.2145174742418288, -4.770626571604519, -3.061180156941286, -3.2598606208974545, -2.337260232021404, -2.04066689979885, 4.131910729150437, 2.2305761618462063, -2.1144280855272557, 5.078260901263465, -0.4921668152672396, -6.1797915289691545, 8.617167566758495, -5.895676017918855, -2.6917404355249235, 9.970798190689512, -10.172906465367666, -4.199194891839386, 6.600298856745794, -13.60277363052355, -4.6230010038637674, -1.783089715581085, -11.25060478542897, -3.2940366879209213, -1.7716534383036273, -14.505036495451142, -3.9276057184921522, 1.0754197271661676, -8.20850242344158, -1.9402573609492162], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpktiquqvp_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-659c487567-2qtrm *** at Sun Sep 15 16:45:04 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 8 Threads, 24576 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.717769082871 3.798958973495 -9.302319406297 14.003074004430 C 0.495747880800 5.041679441249 -8.757801589843 12.000000000000 N 0.333142969086 7.518650251296 -9.272992003622 14.003074004430 C -1.899843092522 8.668118342760 -8.753589116520 12.000000000000 N -3.998420261706 7.682064773019 -7.776972528710 14.003074004430 C -3.756359521736 5.209260986724 -7.245651523176 12.000000000000 C -1.570451628914 3.762784019789 -7.705117683656 12.000000000000 N -1.924315698147 1.263012722903 -7.017808520395 14.003074004430 C -4.275214552326 1.210513959530 -6.149811272334 12.000000000000 N -5.464418440287 3.524638730675 -6.232094037568 14.003074004430 C -8.091055275550 3.947301352682 -5.410212903477 12.000000000000 H -8.878316383341 5.449700907138 -6.592728436869 1.007825032230 C -8.445959803924 4.668279324036 -2.616554776720 12.000000000000 O -8.312044516637 7.289825815551 -2.372078774865 15.994914619570 P -8.160447365402 8.536535413528 0.652885139937 30.973761998420 O -7.917678343799 11.365318252825 0.138398966564 15.994914619570 O -5.872307290215 7.261354414826 1.878816543050 15.994914619570 O -10.726894010897 7.732066008579 1.773480433900 15.994914619570 H -7.066596237324 3.681472476384 -1.415641416668 1.007825032230 C -11.095964099846 3.524123770114 -2.123822274709 12.000000000000 O -12.982943010442 5.194201293653 -3.110395285730 15.994914619570 H -11.433636402186 3.232225903410 -0.106634956609 1.007825032230 C -11.049869312193 1.101360223067 -3.688403367268 12.000000000000 C -10.206327002366 -1.258902313369 -2.251805146958 12.000000000000 O -10.193096963399 -3.304539529480 -3.986645394651 15.994914619570 P -9.771951096074 -6.285489437345 -3.029730035982 30.973761998420 O -6.868547268705 -5.803890024548 -1.731923764101 15.994914619570 P -4.690800558707 -7.585674232693 -0.551329924641 30.973761998420 O -2.774386875247 -5.275873803047 0.480930822041 15.994914619570 C -1.810908269199 -3.673627131681 -1.403371977606 12.000000000000 C 0.483272720536 -2.337842972606 -0.323953568344 12.000000000000 H 0.053352332626 -1.293719489955 1.398785661955 1.007825032230 C 1.827046648873 -0.666153103704 -2.238064298867 12.000000000000 O 3.313318499465 1.148739288094 -0.882759290801 15.994914619570 H 0.479912933192 0.261294568808 -3.508629872274 1.007825032230 C 3.513195431815 -2.592205666141 -3.587178021673 12.000000000000 O 5.686991395726 -1.599812782693 -4.852346341553 15.994914619570 H 2.360381407004 -3.694875322209 -4.909365088868 1.007825032230 C 4.314125417298 -4.321074095610 -1.393670325657 12.000000000000 H 6.068903715399 -3.634511078405 -0.529266909841 1.007825032230 N 4.831470924695 -6.947416132932 -2.260480462885 14.003074004430 C 7.308695177590 -7.453835250938 -2.904044623389 12.000000000000 C 8.001486230827 -9.822149197328 -3.733309521973 12.000000000000 C 6.169969356023 -11.711547403903 -3.967405370820 12.000000000000 C 3.611343069202 -11.142751466166 -3.376516121949 12.000000000000 C 1.781865043957 -13.313811068898 -3.809526490018 12.000000000000 N -0.705223064378 -12.941814575794 -3.623327533797 14.003074004430 O 2.739200940544 -15.393900314867 -4.393881397149 15.994914619570 C 2.976713453973 -8.759924079801 -2.491373241870 12.000000000000 O 2.344413682840 -4.308735105401 0.340241437415 15.994914619570 O -3.182928857357 -8.798796758178 -2.720095960212 15.994914619570 O -5.375387088605 -9.130954158871 1.699525908019 15.994914619570 O -9.507152897142 -7.789253340653 -5.409170091431 15.994914619570 O -11.586349275984 -6.894205367403 -0.940430020579 15.994914619570 H -12.897942114779 0.711536956169 -4.525955073451 1.007825032230 O -9.342197229459 1.627159142165 -5.798378284048 15.994914619570 H 4.129569831890 4.735516938362 -10.173498366763 1.007825032230 H 2.762505838347 1.904799399371 -9.106513399866 1.007825032230 H -1.969810874826 10.676338170024 -9.200554552212 1.007825032230 H -5.272685298505 -0.441503245783 -5.474482273783 1.007825032230 H -12.617365957851 6.775904266858 -2.221964923846 1.007825032230 H -11.549776742382 -1.590293560368 -0.703255711254 1.007825032230 H -8.315807509473 -1.027379114630 -1.424935391601 1.007825032230 H -1.214517474242 -4.770626571605 -3.061180156941 1.007825032230 H -3.259860620897 -2.337260232021 -2.040666899799 1.007825032230 H 4.131910729150 2.230576161846 -2.114428085527 1.007825032230 H 5.078260901263 -0.492166815267 -6.179791528969 1.007825032230 H 8.617167566758 -5.895676017919 -2.691740435525 1.007825032230 H 9.970798190690 -10.172906465368 -4.199194891839 1.007825032230 H 6.600298856746 -13.602773630524 -4.623001003864 1.007825032230 H -1.783089715581 -11.250604785429 -3.294036687921 1.007825032230 H -1.771653438304 -14.505036495451 -3.927605718492 1.007825032230 H 1.075419727166 -8.208502423442 -1.940257360949 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00148 B = 0.00109 C = 0.00084 [cm^-1] Rotational constants: A = 44.42193 B = 32.76951 C = 25.08591 [MHz] Nuclear repulsion = 7532.907157484033632 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1469835 Total Blocks = 10068 Max Points = 256 Max Functions = 398 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 9.773 GiB; user supplied 9.773 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 10007 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 44.4220 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 5.028 [GiB]. Minimum eigenvalue in the overlap matrix is 7.7431955072E-04. Reciprocal condition number of the overlap matrix is 1.0787330571E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.52743819914531 -3.50153e+03 0.00000e+00 @DF-RKS iter 1: -3498.93673240152111 2.59071e+00 3.53762e-03 ADIIS/DIIS @DF-RKS iter 2: -3457.43019855615512 4.15065e+01 7.38913e-03 ADIIS/DIIS @DF-RKS iter 3: -3312.15401724049889 1.45276e+02 1.49330e-02 ADIIS/DIIS @DF-RKS iter 4: -3479.57741351537561 -1.67423e+02 5.72316e-03 ADIIS/DIIS @DF-RKS iter 5: -3501.58552868540210 -2.20081e+01 1.25373e-03 ADIIS/DIIS @DF-RKS iter 6: -3501.79446155198139 -2.08933e-01 9.86057e-04 ADIIS/DIIS @DF-RKS iter 7: -3501.96939665392256 -1.74935e-01 5.60244e-04 ADIIS/DIIS @DF-RKS iter 8: -3502.03555009981528 -6.61534e-02 3.54547e-04 ADIIS/DIIS @DF-RKS iter 9: -3498.46329191745917 3.57226e+00 2.11274e-03 ADIIS/DIIS @DF-RKS iter 10: -3498.67039920103844 -2.07107e-01 2.01769e-03 ADIIS/DIIS @DF-RKS iter 11: -3501.46817264253195 -2.79777e+00 9.43311e-04 ADIIS/DIIS @DF-RKS iter 12: -3502.03962094453345 -5.71448e-01 3.47835e-04 ADIIS/DIIS @DF-RKS iter 13: -3501.52021194695772 5.19409e-01 8.56448e-04 ADIIS/DIIS @DF-RKS iter 14: -3501.52810347004061 -7.89152e-03 8.40756e-04 ADIIS/DIIS @DF-RKS iter 15: -3502.05402572750563 -5.25922e-01 2.69340e-04 ADIIS/DIIS @DF-RKS iter 16: -3501.50847934251760 5.45546e-01 8.71268e-04 ADIIS/DIIS @DF-RKS iter 17: -3501.50590548232549 2.57386e-03 8.79102e-04 ADIIS/DIIS @DF-RKS iter 18: -3501.51099510945096 -5.08963e-03 8.69470e-04 ADIIS/DIIS @DF-RKS iter 19: -3501.50914138934240 1.85372e-03 8.72302e-04 ADIIS/DIIS @DF-RKS iter 20: -3501.50471075323640 4.43064e-03 8.79944e-04 ADIIS/DIIS @DF-RKS iter 21: -3501.50479041882727 -7.96656e-05 8.79860e-04 ADIIS/DIIS @DF-RKS iter 22: -3501.50193128181218 2.85914e-03 8.84458e-04 ADIIS/DIIS @DF-RKS iter 23: -3501.52274008210816 -2.08088e-02 8.52174e-04 ADIIS/DIIS @DF-RKS iter 24: -3501.53107830675208 -8.33822e-03 8.45325e-04 ADIIS/DIIS @DF-RKS iter 25: -3501.67573658466017 -1.44658e-01 8.27184e-04 ADIIS/DIIS @DF-RKS iter 26: -3486.63004238204485 1.50457e+01 4.37456e-03 ADIIS/DIIS @DF-RKS iter 27: -3501.56209707814787 -1.49321e+01 1.35322e-03 ADIIS/DIIS @DF-RKS iter 28: -3501.85362997021684 -2.91533e-01 8.17332e-04 ADIIS/DIIS @DF-RKS iter 29: -3501.95702967050192 -1.03400e-01 6.03831e-04 ADIIS/DIIS @DF-RKS iter 30: -3502.02513159824593 -6.81019e-02 4.03034e-04 ADIIS/DIIS @DF-RKS iter 31: -3498.57748174792550 3.44765e+00 2.06484e-03 ADIIS/DIIS @DF-RKS iter 32: -3501.46558808302825 -2.88811e+00 9.47018e-04 ADIIS/DIIS @DF-RKS iter 33: -3501.48802288073239 -2.24348e-02 9.09809e-04 ADIIS/DIIS @DF-RKS iter 34: -3498.47679470241974 3.01123e+00 2.07785e-03 ADIIS/DIIS @DF-RKS iter 35: -3501.50447245455916 -3.02768e+00 8.81843e-04 ADIIS/DIIS @DF-RKS iter 36: -3501.51983053642789 -1.53581e-02 8.54299e-04 ADIIS/DIIS @DF-RKS iter 37: -3502.03275113191194 -5.12921e-01 3.69945e-04 ADIIS/DIIS @DF-RKS iter 38: -3501.49006408850209 5.42687e-01 9.08647e-04 ADIIS/DIIS @DF-RKS iter 39: -3502.03171656332051 -5.41652e-01 3.77977e-04 ADIIS/DIIS @DF-RKS iter 40: -3502.00173215315272 2.99844e-02 4.79159e-04 ADIIS/DIIS @DF-RKS iter 41: -3502.03109776064639 -2.93656e-02 3.77031e-04 ADIIS/DIIS @DF-RKS iter 42: -3493.68618525701049 8.34491e+00 2.97689e-03 ADIIS/DIIS @DF-RKS iter 43: -3498.49385045903273 -4.80767e+00 2.10938e-03 ADIIS/DIIS @DF-RKS iter 44: -3498.47887641527495 1.49740e-02 2.12368e-03 ADIIS/DIIS @DF-RKS iter 45: -3498.46886661899907 1.00098e-02 2.12952e-03 ADIIS/DIIS @DF-RKS iter 46: -3498.48122539910173 -1.23588e-02 2.12157e-03 ADIIS/DIIS @DF-RKS iter 47: -3501.44841871613880 -2.96719e+00 9.72261e-04 ADIIS/DIIS @DF-RKS iter 48: -3501.50130740512895 -5.28887e-02 8.88635e-04 ADIIS/DIIS @DF-RKS iter 49: -3501.50162219521644 -3.14790e-04 8.86815e-04 ADIIS/DIIS @DF-RKS iter 50: -3502.03428078771003 -5.32659e-01 3.69350e-04 ADIIS/DIIS @DF-RKS iter 51: -3502.03787223958352 -3.59145e-03 3.47057e-04 ADIIS/DIIS @DF-RKS iter 52: -3502.04113556327911 -3.26332e-03 3.33633e-04 ADIIS/DIIS @DF-RKS iter 53: -3502.04482921470799 -3.69365e-03 3.16320e-04 ADIIS/DIIS @DF-RKS iter 54: -3498.68771288543803 3.35712e+00 2.00352e-03 ADIIS/DIIS @DF-RKS iter 55: -3498.67819919160502 9.51369e-03 2.01032e-03 ADIIS/DIIS @DF-RKS iter 56: -3498.72125584369542 -4.30567e-02 1.97539e-03 ADIIS/DIIS @DF-RKS iter 57: -3498.70299487300053 1.82610e-02 1.98934e-03 ADIIS/DIIS @DF-RKS iter 58: -3498.66702119956426 3.59737e-02 2.00945e-03 ADIIS/DIIS @DF-RKS iter 59: -3498.66232973714841 4.69146e-03 2.01632e-03 ADIIS/DIIS @DF-RKS iter 60: -3498.45837172334586 2.03958e-01 2.11227e-03 ADIIS/DIIS @DF-RKS iter 61: -3501.43274747046780 -2.97438e+00 1.01554e-03 ADIIS/DIIS @DF-RKS iter 62: -3502.05323767457912 -6.20490e-01 2.77472e-04 ADIIS/DIIS @DF-RKS iter 63: -3501.51529897619412 5.37939e-01 8.61666e-04 ADIIS/DIIS @DF-RKS iter 64: -3501.50967272884145 5.62625e-03 8.73273e-04 ADIIS/DIIS @DF-RKS iter 65: -3501.51820344501220 -8.53072e-03 8.58191e-04 ADIIS/DIIS @DF-RKS iter 66: -3501.52852128448694 -1.03178e-02 8.41305e-04 ADIIS/DIIS @DF-RKS iter 67: -3502.05499355865049 -5.26472e-01 2.67955e-04 ADIIS/DIIS @DF-RKS iter 68: -3502.05308564579536 1.90791e-03 2.76649e-04 ADIIS/DIIS @DF-RKS iter 69: -3502.05206800146152 1.01764e-03 2.81160e-04 ADIIS/DIIS @DF-RKS iter 70: -3501.80713539043609 2.44933e-01 7.55318e-04 ADIIS/DIIS @DF-RKS iter 71: -3501.48649956353847 3.20636e-01 9.14301e-04 ADIIS/DIIS @DF-RKS iter 72: -3498.70297799711898 2.78352e+00 1.99731e-03 ADIIS/DIIS @DF-RKS iter 73: -3501.46423059815152 -2.76125e+00 9.49415e-04 ADIIS/DIIS @DF-RKS iter 74: -3501.47900280861950 -1.47722e-02 9.24088e-04 ADIIS/DIIS @DF-RKS iter 75: -3498.71256228678249 2.76644e+00 1.98251e-03 ADIIS/DIIS @DF-RKS iter 76: -3498.72645279884864 -1.38905e-02 1.97900e-03 ADIIS/DIIS @DF-RKS iter 77: -3501.50490590163008 -2.77845e+00 8.88151e-04 ADIIS/DIIS @DF-RKS iter 78: -3501.53264288212858 -2.77370e-02 8.55368e-04 ADIIS/DIIS @DF-RKS iter 79: -3501.52466742658362 7.97546e-03 8.53510e-04 ADIIS/DIIS @DF-RKS iter 80: -3501.61264479101601 -8.79774e-02 1.23456e-03 ADIIS/DIIS @DF-RKS iter 81: -3501.88669982612100 -2.74055e-01 7.59810e-04 ADIIS/DIIS @DF-RKS iter 82: -3501.94996341919250 -6.32636e-02 6.21282e-04 ADIIS/DIIS @DF-RKS iter 83: -3502.03437850722685 -8.44151e-02 3.66352e-04 ADIIS/DIIS @DF-RKS iter 84: -3498.73157054791409 3.30281e+00 1.96530e-03 ADIIS/DIIS @DF-RKS iter 85: -3498.68940489468059 4.21657e-02 1.99253e-03 ADIIS/DIIS @DF-RKS iter 86: -3498.69594724384251 -6.54235e-03 1.99633e-03 ADIIS/DIIS @DF-RKS iter 87: -3498.72977916842729 -3.38319e-02 1.96553e-03 ADIIS/DIIS @DF-RKS iter 88: -3498.72247414114281 7.30503e-03 1.96831e-03 ADIIS/DIIS @DF-RKS iter 89: -3498.70542882160316 1.70453e-02 1.97830e-03 ADIIS/DIIS @DF-RKS iter 90: -3498.55199585290075 1.53433e-01 2.06987e-03 ADIIS/DIIS @DF-RKS iter 91: -3498.51329868865878 3.86972e-02 2.09577e-03 ADIIS/DIIS @DF-RKS iter 92: -3498.75359070929153 -2.40292e-01 2.02258e-03 ADIIS/DIIS @DF-RKS iter 93: -3502.05508501884697 -3.30149e+00 2.53538e-04 ADIIS/DIIS @DF-RKS iter 94: -3501.48725465958114 5.67830e-01 9.12936e-04 ADIIS/DIIS @DF-RKS iter 95: -3501.52903821983182 -4.17836e-02 8.33265e-04 ADIIS/DIIS @DF-RKS iter 96: -3502.04862694940448 -5.19589e-01 3.06788e-04 ADIIS/DIIS @DF-RKS iter 97: -3501.55481748843113 4.93809e-01 8.44850e-04 ADIIS/DIIS @DF-RKS iter 98: -3501.60880277336219 -5.39853e-02 8.42418e-04 ADIIS/DIIS @DF-RKS iter 99: -3502.05431996162451 -4.45517e-01 2.68935e-04 ADIIS/DIIS @DF-RKS iter 100: -3501.52645976017811 5.27860e-01 8.47657e-04 ADIIS/DIIS @DF-RKS iter 101: -3501.52159691671568 4.86284e-03 8.56797e-04 ADIIS/DIIS @DF-RKS iter 102: -3501.51293361838952 8.66330e-03 8.68584e-04 ADIIS/DIIS @DF-RKS iter 103: -3501.51092425014212 2.00937e-03 8.71691e-04 ADIIS/DIIS @DF-RKS iter 104: -3501.51264031199480 -1.71606e-03 8.68010e-04 ADIIS/DIIS @DF-RKS iter 105: -3501.51045864613889 2.18167e-03 8.70385e-04 ADIIS/DIIS @DF-RKS iter 106: -3501.50050556293672 9.95308e-03 8.87805e-04 ADIIS/DIIS @DF-RKS iter 107: -3501.50786125195464 -7.35569e-03 8.78262e-04 ADIIS/DIIS @DF-RKS iter 108: -3502.05642027557406 -5.48559e-01 2.68446e-04 ADIIS/DIIS @DF-RKS iter 109: -3502.05483966383144 1.58061e-03 2.75093e-04 ADIIS/DIIS @DF-RKS iter 110: -3502.05318486900887 1.65479e-03 2.81509e-04 ADIIS/DIIS @DF-RKS iter 111: -3501.52669158943627 5.26493e-01 8.71588e-04 ADIIS/DIIS @DF-RKS iter 112: -3501.48867889403755 3.80127e-02 9.14445e-04 ADIIS/DIIS @DF-RKS iter 113: -3501.48169886152164 6.98003e-03 9.24198e-04 ADIIS/DIIS @DF-RKS iter 114: -3501.48907907895864 -7.38022e-03 9.13321e-04 ADIIS/DIIS @DF-RKS iter 115: -3501.48402078752315 5.05829e-03 9.23058e-04 ADIIS/DIIS @DF-RKS iter 116: -3501.48415474848889 -1.33961e-04 9.24037e-04 ADIIS/DIIS @DF-RKS iter 117: -3501.47861322456220 5.54152e-03 9.31867e-04 ADIIS/DIIS @DF-RKS iter 118: -3501.53113024274171 -5.25170e-02 8.68595e-04 ADIIS/DIIS @DF-RKS iter 119: -3501.55160357657815 -2.04733e-02 8.62908e-04 ADIIS/DIIS @DF-RKS iter 120: -3501.54784227711843 3.76130e-03 8.51017e-04 ADIIS/DIIS @DF-RKS iter 121: -3498.21103413442279 3.33681e+00 2.45058e-03 ADIIS/DIIS @DF-RKS iter 122: -3501.83876037043046 -3.62773e+00 9.15554e-04 ADIIS/DIIS @DF-RKS iter 123: -3501.95913200191899 -1.20372e-01 6.01917e-04 ADIIS/DIIS @DF-RKS iter 124: -3502.01019740608217 -5.10654e-02 4.48245e-04 ADIIS/DIIS @DF-RKS iter 125: -3502.03788610897846 -2.76887e-02 3.50030e-04 ADIIS/DIIS @DF-RKS iter 126: -3501.47579361977978 5.62092e-01 9.28745e-04 ADIIS/DIIS @DF-RKS iter 127: -3501.47937433729612 -3.58072e-03 9.23005e-04 ADIIS/DIIS @DF-RKS iter 128: -3501.48516451017667 -5.79017e-03 9.13542e-04 ADIIS/DIIS @DF-RKS iter 129: -3501.48579149039551 -6.26980e-04 9.12184e-04 ADIIS/DIIS @DF-RKS iter 130: -3501.49816044703539 -1.23690e-02 8.90458e-04 ADIIS/DIIS @DF-RKS iter 131: -3501.50251996583756 -4.35952e-03 8.84325e-04 ADIIS/DIIS @DF-RKS iter 132: -3502.04823845011151 -5.45718e-01 3.03704e-04 ADIIS/DIIS @DF-RKS iter 133: -3501.50959884908343 5.38640e-01 8.76333e-04 ADIIS/DIIS @DF-RKS iter 134: -3502.03337332692172 -5.23774e-01 3.66980e-04 ADIIS/DIIS @DF-RKS iter 135: -3502.03073430424411 2.63902e-03 3.78155e-04 ADIIS/DIIS @DF-RKS iter 136: -3502.02582131393183 4.91299e-03 3.98743e-04 ADIIS/DIIS @DF-RKS iter 137: -3502.05237288804074 -2.65516e-02 2.80838e-04 ADIIS/DIIS @DF-RKS iter 138: -3501.48315426437239 5.69219e-01 9.15653e-04 ADIIS/DIIS @DF-RKS iter 139: -3498.47204936747721 3.01110e+00 2.09606e-03 ADIIS/DIIS @DF-RKS iter 140: -3498.53580466770518 -6.37553e-02 2.03963e-03 ADIIS/DIIS @DF-RKS iter 141: -3498.55580717423709 -2.00025e-02 2.02809e-03 ADIIS/DIIS @DF-RKS iter 142: -3501.47372185652011 -2.91791e+00 9.33184e-04 ADIIS/DIIS @DF-RKS iter 143: -3501.48366302358545 -9.94117e-03 9.15660e-04 ADIIS/DIIS @DF-RKS iter 144: -3501.48663373130239 -2.97071e-03 9.09394e-04 ADIIS/DIIS @DF-RKS iter 145: -3501.48731788350551 -6.84152e-04 9.08371e-04 ADIIS/DIIS @DF-RKS iter 146: -3501.49485598527372 -7.53810e-03 8.98509e-04 ADIIS/DIIS @DF-RKS iter 147: -3501.52181284036715 -2.69569e-02 8.51105e-04 ADIIS/DIIS @DF-RKS iter 148: -3501.56433812370597 -4.25253e-02 1.30305e-03 ADIIS/DIIS @DF-RKS iter 149: -3501.90074641265073 -3.36408e-01 7.37045e-04 ADIIS/DIIS @DF-RKS iter 150: -3501.95602379731235 -5.52774e-02 6.06034e-04 ADIIS/DIIS @DF-RKS iter 151: -3502.00236815492872 -4.63444e-02 4.79527e-04 ADIIS/DIIS @DF-RKS iter 152: -3501.45691736840763 5.45451e-01 9.59057e-04 ADIIS/DIIS @DF-RKS iter 153: -3498.70946316639493 2.74745e+00 1.97498e-03 ADIIS/DIIS @DF-RKS iter 154: -3498.69189366647652 1.75695e-02 1.98961e-03 ADIIS/DIIS @DF-RKS iter 155: -3501.45727424959614 -2.76538e+00 9.56585e-04 ADIIS/DIIS @DF-RKS iter 156: -3498.64956291997260 2.80771e+00 2.01102e-03 ADIIS/DIIS @DF-RKS iter 157: -3498.68673472730052 -3.71718e-02 1.98981e-03 ADIIS/DIIS @DF-RKS iter 158: -3501.48417433273016 -2.79744e+00 9.13633e-04 ADIIS/DIIS @DF-RKS iter 159: -3501.50990204902018 -2.57277e-02 8.72000e-04 ADIIS/DIIS @DF-RKS iter 160: -3502.02467615216210 -5.14774e-01 3.97427e-04 ADIIS/DIIS @DF-RKS iter 161: -3502.02957509124781 -4.89894e-03 3.82942e-04 ADIIS/DIIS @DF-RKS iter 162: -3502.03476849526123 -5.19340e-03 3.59643e-04 ADIIS/DIIS @DF-RKS iter 163: -3502.05203448848079 -1.72660e-02 2.76721e-04 ADIIS/DIIS @DF-RKS iter 164: -3498.69563089072517 3.35640e+00 1.99420e-03 ADIIS/DIIS @DF-RKS iter 165: -3498.70927593240231 -1.36450e-02 1.98221e-03 ADIIS/DIIS @DF-RKS iter 166: -3498.69203804762674 1.72379e-02 1.99891e-03 ADIIS/DIIS @DF-RKS iter 167: -3498.69616806943532 -4.13002e-03 1.99653e-03 ADIIS/DIIS @DF-RKS iter 168: -3498.70698275923951 -1.08147e-02 1.98860e-03 ADIIS/DIIS @DF-RKS iter 169: -3498.72058931746642 -1.36066e-02 1.97762e-03 ADIIS/DIIS @DF-RKS iter 170: -3498.60855809271152 1.12031e-01 2.04774e-03 ADIIS/DIIS @DF-RKS iter 171: -3498.71395240435550 -1.05394e-01 1.97783e-03 ADIIS/DIIS @DF-RKS iter 172: -3501.45094161866882 -2.73699e+00 9.74421e-04 ADIIS/DIIS @DF-RKS iter 173: -3501.51340476262340 -6.24631e-02 8.64334e-04 ADIIS/DIIS @DF-RKS iter 174: -3501.76105880419755 -2.47654e-01 1.03222e-03 ADIIS/DIIS @DF-RKS iter 175: -3501.94976991108479 -1.88711e-01 6.20961e-04 ADIIS/DIIS @DF-RKS iter 176: -3501.99308023483673 -4.33103e-02 5.04043e-04 ADIIS/DIIS @DF-RKS iter 177: -3502.03502027254490 -4.19400e-02 3.67137e-04 ADIIS/DIIS @DF-RKS iter 178: -3501.47200544211955 5.63015e-01 9.34599e-04 ADIIS/DIIS @DF-RKS iter 179: -3498.70244093725069 2.76956e+00 1.99852e-03 ADIIS/DIIS @DF-RKS iter 180: -3498.69558005813860 6.86088e-03 1.99375e-03 ADIIS/DIIS @DF-RKS iter 181: -3498.69740964308630 -1.82958e-03 1.98861e-03 ADIIS/DIIS @DF-RKS iter 182: -3501.45228289827674 -2.75487e+00 9.71442e-04 ADIIS/DIIS @DF-RKS iter 183: -3498.65383491143803 2.79845e+00 2.02002e-03 ADIIS/DIIS @DF-RKS iter 184: -3501.50225646300532 -2.84842e+00 8.88428e-04 ADIIS/DIIS @DF-RKS iter 185: -3502.04626099662892 -5.44005e-01 3.07268e-04 ADIIS/DIIS @DF-RKS iter 186: -3502.05134800443147 -5.08701e-03 2.85956e-04 ADIIS/DIIS @DF-RKS iter 187: -3502.04960054821140 1.74746e-03 2.94614e-04 ADIIS/DIIS @DF-RKS iter 188: -3502.05237261179036 -2.77206e-03 2.78268e-04 ADIIS/DIIS @DF-RKS iter 189: -3501.49217940452490 5.60193e-01 8.99698e-04 ADIIS/DIIS @DF-RKS iter 190: -3501.47377820401243 1.84012e-02 9.31175e-04 ADIIS/DIIS @DF-RKS iter 191: -3498.63439864706288 2.83938e+00 2.03787e-03 ADIIS/DIIS @DF-RKS iter 192: -3498.64121493493576 -6.81629e-03 2.03263e-03 ADIIS/DIIS @DF-RKS iter 193: -3498.64902629078551 -7.81136e-03 2.02909e-03 ADIIS/DIIS @DF-RKS iter 194: -3498.63637024508625 1.26560e-02 2.03633e-03 ADIIS/DIIS @DF-RKS iter 195: -3501.48105596169580 -2.84469e+00 9.18750e-04 ADIIS/DIIS @DF-RKS iter 196: -3501.51412211843990 -3.30662e-02 8.64671e-04 ADIIS/DIIS @DF-RKS iter 197: -3501.52562471241117 -1.15026e-02 8.44199e-04 ADIIS/DIIS @DF-RKS iter 198: -3502.04997440173111 -5.24350e-01 2.89599e-04 ADIIS/DIIS @DF-RKS iter 199: -3502.03901553449259 1.09589e-02 3.43335e-04 ADIIS/DIIS @DF-RKS iter 200: -3502.05079407480662 -1.17785e-02 2.92868e-04 ADIIS/DIIS PsiException: Could not converge SCF iterations in 200 iterations. Failed to converge. Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176045} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Saturday, 14 September 2024 10:55PM Process ID: 194 Host: openff-qca-qm-jw-phos-659c487567-2zgvz PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.3449569711658587, 4.107019868876921, -9.433718783073521, 0.19394383247763133, 5.380794808743247, -8.69431640881522, 0.06092413691923672, 7.906582823237071, -8.951962733960583, -2.1142920196316446, 9.048429645387145, -8.218583972129098, -4.193832402072509, 8.021450990305445, -7.24480479001611, -3.993124390501638, 5.505388041674674, -6.981214369202178, -1.8708027656979114, 4.063246932029637, -7.683036090560956, -2.268711136824588, 1.5162350441583972, -7.225863275784265, -4.575284930262403, 1.4241644045757125, -6.253462169648227, -5.696929344177327, 3.7682960516232122, -6.057353454712751, -8.263272109909062, 4.179446241573247, -5.058350070118073, -9.06980784262722, 5.808802182206809, -6.045652757659075, -8.444949025255791, 4.606673506903542, -2.1922357970568482, -8.197620780866394, 7.183547934976274, -1.657932193136673, -7.700197345018007, 8.074842087212904, 1.4267301670263017, -7.469333986078153, 10.944855816093312, 1.208584177905901, -5.304548428324459, 6.677793636012577, 2.254083794640329, -10.126489744429765, 7.160464279155412, 2.7516096387798714, -7.037966127525687, 3.459902785369151, -1.183056913327062, -11.09853605545332, 3.5120238051863404, -1.6657607958995293, -12.967031369427056, 5.338421033124254, -2.386742953811125, -11.347534906963121, 3.0319566749817124, 0.3276043937750689, -11.233856004546007, 1.2583865283780922, -3.4657930070807743, -10.36946273977386, -1.2613209955755025, -2.3486825155373716, -10.576862518699121, -3.101905555234572, -4.291355430777926, -10.02844264214699, -6.163598481009118, -3.704231446267041, -7.068051313738896, -5.710941247675163, -2.59048072571644, -4.756326958822049, -7.501330771726483, -1.6318968437466228, -2.8374495783705793, -5.109738669756903, -0.7963333551152701, -1.6801289521108178, -3.823365076129219, -2.8052193830469814, 0.40855719910773136, -2.199404437108038, -1.6900674368539037, -0.29379982326995696, -0.8667225535420374, -0.28523273614466294, 1.9925347075685516, -0.8591867816138739, -3.6822136761600013, 3.1962764370470724, 1.2609649526867357, -2.5136487242348564, 0.8477619845356921, -0.2520035467867461, -5.297223191400318, 3.908229902373436, -2.9370954514558685, -4.355466066552506, 6.238009879322641, -2.1236008808144824, -5.467067802012848, 2.983070067346267, -4.319647694442353, -5.591536736899869, 4.382952133238039, -4.1598937184719755, -1.7686092374364952, 5.9597575278602335, -3.2211330904832427, -0.8004452629370363, 5.03036368380704, -6.88523129314533, -1.9646644114816834, 7.537997370725923, -7.5887032725707915, -2.137678849877348, 8.201566118373206, -10.101916775018443, -2.3325863616545357, 6.311210342712408, -11.945995140550277, -2.395911621323492, 3.7234983404914077, -11.199794294289584, -2.279970401404407, 1.8138584436162164, -13.328613713459148, -2.4511925462127278, -0.6867563293818612, -12.90060419921228, -2.5938303654208235, 2.703820252661863, -15.51232868478829, -2.507011118914986, 3.145638378647379, -8.66878615670638, -2.034399494764279, 2.158689472691364, -3.9261649529793394, -0.4056859155297768, -3.385651530972024, -8.7927027436328 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-28 12:04 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	224	66	0	28	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19508	120	34	110	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 39 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175795, 137175821, 137175827, 137175830, 137175835, 137175836, 137175837, 137175839, 137175840, 137176020, 137176023, 137176026, 137176028, 137176047, 137176052, 137176055, 137176057, 137176058, 137176060, 137176061, 137176067, 137176071, 137176072, 137176076, 137176077, 137176079, 137176098, 137176100, 137176125, 137176131, 137176134, 137176137, 137176138, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150} ------------------------------------- ------------------------------------- count : 16 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175495, 137175673, 137175764, 137190303, 137230744, 137589884, 137937470, 138136308, 138252264, 138261902, 138329292, 138334340, 138334756, 138411498, 138468944} ------------------------------------- ------------------------------------- count : 7 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176102, 137176044, 137176109, 137176083, 137176085, 137176089, 137176090} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 15 September 2024 04:45PM Process ID: 282 Host: openff-qca-qm-jw-phos-659c487567-2qtrm PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.7177690828713406, 3.798958973494698, -9.302319406297052, 0.4957478807995852, 5.04167944124923, -8.757801589843186, 0.33314296908554974, 7.5186502512955435, -9.272992003622042, -1.8998430925220695, 8.668118342760055, -8.75358911651989, -3.998420261705856, 7.682064773019162, -7.776972528709501, -3.75635952173637, 5.209260986723967, -7.245651523176233, -1.5704516289136838, 3.7627840197886626, -7.705117683655521, -1.9243156981468474, 1.2630127229034875, -7.017808520395043, -4.275214552326344, 1.2105139595299041, -6.149811272333814, -5.464418440286579, 3.524638730674794, -6.23209403756815, -8.091055275550369, 3.947301352682276, -5.4102129034768485, -8.878316383341192, 5.449700907137869, -6.5927284368690655, -8.44595980392384, 4.668279324036211, -2.616554776720134, -8.31204451663685, 7.289825815551237, -2.372078774864894, -8.160447365401877, 8.536535413528238, 0.6528851399368403, -7.917678343799296, 11.365318252824816, 0.13839896656376072, -5.8723072902146445, 7.2613544148264095, 1.8788165430500299, -10.726894010896924, 7.732066008578779, 1.7734804338995867, -7.066596237323759, 3.681472476384276, -1.4156414166681337, -11.095964099846233, 3.524123770114433, -2.1238222747092705, -12.982943010442074, 5.194201293652831, -3.110395285730432, -11.433636402185632, 3.232225903410099, -0.10663495660917933, -11.04986931219328, 1.101360223066659, -3.6884033672676284, -10.206327002365823, -1.2589023133694883, -2.251805146958123, -10.19309696339942, -3.304539529479882, -3.9866453946511338, -9.771951096073712, -6.285489437345222, -3.0297300359823027, -6.868547268705464, -5.8038900245476395, -1.7319237641013971, -4.690800558706514, -7.585674232693087, -0.5513299246408963, -2.7743868752467287, -5.27587380304738, 0.4809308220411158, -1.8109082691992593, -3.6736271316809206, -1.4033719776055615, 0.48327272053554526, -2.337842972606445, -0.32395356834396233, 0.05335233262626785, -1.2937194899552544, 1.398785661955191, 1.8270466488725585, -0.6661531037035344, -2.2380642988667057, 3.3133184994647737, 1.1487392880942857, -0.8827592908007551, 0.47991293319245565, 0.26129456880839375, -3.508629872273609, 3.513195431815217, -2.5922056661407598, -3.5871780216730986, 5.686991395726141, -1.5998127826930624, -4.852346341553228, 2.3603814070036315, -3.6948753222090063, -4.909365088867543, 4.314125417298281, -4.321074095610109, -1.3936703256570655, 6.068903715399348, -3.634511078404573, -0.5292669098412616, 4.831470924695416, -6.9474161329323065, -2.2604804628850195, 7.308695177590049, -7.453835250938236, -2.90404462338946, 8.00148623082724, -9.822149197327944, -3.7333095219726684, 6.169969356022537, -11.711547403902793, -3.9674053708203476, 3.611343069202073, -11.14275146616565, -3.376516121948698, 1.7818650439569956, -13.313811068897868, -3.8095264900179306, -0.7052230643782079, -12.9418145757941, -3.6233275337967537, 2.7392009405441295, -15.39390031486663, -4.393881397148935, 2.976713453972862, -8.75992407980061, -2.491373241870031, 2.344413682839825, -4.308735105400875, 0.3402414374150683, -3.182928857357361, -8.798796758178307, -2.7200959602117245, -5.375387088604568, -9.130954158870825, 1.6995259080186724, -9.507152897141749, -7.789253340653083, -5.40917009143094, -11.586349275984432, -6.894205367403332, -0.9404300205793854, -12.897942114778958, 0.7115369561685005, -4.525955073451333, -9.342197229459364, 1.627159142164597, -5.798378284048163, 4.129569831889568, 4.735516938362491, -10.173498366763223, 2.7625058383474546, 1.9047993993713603, -9.106513399865731, -1.969810874825655, 10.676338170023916, -9.20055455221152, -5.272685298505242, -0.4415032457828085, -5.474482273783289, -12.61736595785065, 6.775904266858447, -2.2219649238464845, -11.549776742381928, -1.590293560368431, -0.7032557112538905, -8.315807509472831, -1.0273791146299707, -1.42493539160058, -1.2145174742418288, -4.770626571604519, -3.061180156941286, -3.2598606208974545, -2.337260232021404, -2.04066689979885, 4.131910729150437, 2.2305761618462063, -2.1144280855272557, 5.078260901263465, -0.4921668152672396, -6.1797915289691545, 8.617167566758495, -5.895676017918855, -2.6917404355249235, 9.970798190689512, -10.172906465367666, -4.199194891839386, 6.600298856745794, -13.60277363052355, -4.6230010038637674, -1.783089715581085, -11.25060478542897, -3.2940366879209213, -1.7716534383036273, -14.505036495451142, -3.9276057184921522, 1.0754197271661676, -8.20850242344158, -1.9402573609492162], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpktiquqvp_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-659c487567-2qtrm *** at Sun Sep 15 16:45:04 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 8 Threads, 24576 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.717769082871 3.798958973495 -9.302319406297 14.003074004430 C 0.495747880800 5.041679441249 -8.757801589843 12.000000000000 N 0.333142969086 7.518650251296 -9.272992003622 14.003074004430 C -1.899843092522 8.668118342760 -8.753589116520 12.000000000000 N -3.998420261706 7.682064773019 -7.776972528710 14.003074004430 C -3.756359521736 5.209260986724 -7.245651523176 12.000000000000 C -1.570451628914 3.762784019789 -7.705117683656 12.000000000000 N -1.924315698147 1.263012722903 -7.017808520395 14.003074004430 C -4.275214552326 1.210513959530 -6.149811272334 12.000000000000 N -5.464418440287 3.524638730675 -6.232094037568 14.003074004430 C -8.091055275550 3.947301352682 -5.410212903477 12.000000000000 H -8.878316383341 5.449700907138 -6.592728436869 1.007825032230 C -8.445959803924 4.668279324036 -2.616554776720 12.000000000000 O -8.312044516637 7.289825815551 -2.372078774865 15.994914619570 P -8.160447365402 8.536535413528 0.652885139937 30.973761998420 O -7.917678343799 11.365318252825 0.138398966564 15.994914619570 O -5.872307290215 7.261354414826 1.878816543050 15.994914619570 O -10.726894010897 7.732066008579 1.773480433900 15.994914619570 H -7.066596237324 3.681472476384 -1.415641416668 1.007825032230 C -11.095964099846 3.524123770114 -2.123822274709 12.000000000000 O -12.982943010442 5.194201293653 -3.110395285730 15.994914619570 H -11.433636402186 3.232225903410 -0.106634956609 1.007825032230 C -11.049869312193 1.101360223067 -3.688403367268 12.000000000000 C -10.206327002366 -1.258902313369 -2.251805146958 12.000000000000 O -10.193096963399 -3.304539529480 -3.986645394651 15.994914619570 P -9.771951096074 -6.285489437345 -3.029730035982 30.973761998420 O -6.868547268705 -5.803890024548 -1.731923764101 15.994914619570 P -4.690800558707 -7.585674232693 -0.551329924641 30.973761998420 O -2.774386875247 -5.275873803047 0.480930822041 15.994914619570 C -1.810908269199 -3.673627131681 -1.403371977606 12.000000000000 C 0.483272720536 -2.337842972606 -0.323953568344 12.000000000000 H 0.053352332626 -1.293719489955 1.398785661955 1.007825032230 C 1.827046648873 -0.666153103704 -2.238064298867 12.000000000000 O 3.313318499465 1.148739288094 -0.882759290801 15.994914619570 H 0.479912933192 0.261294568808 -3.508629872274 1.007825032230 C 3.513195431815 -2.592205666141 -3.587178021673 12.000000000000 O 5.686991395726 -1.599812782693 -4.852346341553 15.994914619570 H 2.360381407004 -3.694875322209 -4.909365088868 1.007825032230 C 4.314125417298 -4.321074095610 -1.393670325657 12.000000000000 H 6.068903715399 -3.634511078405 -0.529266909841 1.007825032230 N 4.831470924695 -6.947416132932 -2.260480462885 14.003074004430 C 7.308695177590 -7.453835250938 -2.904044623389 12.000000000000 C 8.001486230827 -9.822149197328 -3.733309521973 12.000000000000 C 6.169969356023 -11.711547403903 -3.967405370820 12.000000000000 C 3.611343069202 -11.142751466166 -3.376516121949 12.000000000000 C 1.781865043957 -13.313811068898 -3.809526490018 12.000000000000 N -0.705223064378 -12.941814575794 -3.623327533797 14.003074004430 O 2.739200940544 -15.393900314867 -4.393881397149 15.994914619570 C 2.976713453973 -8.759924079801 -2.491373241870 12.000000000000 O 2.344413682840 -4.308735105401 0.340241437415 15.994914619570 O -3.182928857357 -8.798796758178 -2.720095960212 15.994914619570 O -5.375387088605 -9.130954158871 1.699525908019 15.994914619570 O -9.507152897142 -7.789253340653 -5.409170091431 15.994914619570 O -11.586349275984 -6.894205367403 -0.940430020579 15.994914619570 H -12.897942114779 0.711536956169 -4.525955073451 1.007825032230 O -9.342197229459 1.627159142165 -5.798378284048 15.994914619570 H 4.129569831890 4.735516938362 -10.173498366763 1.007825032230 H 2.762505838347 1.904799399371 -9.106513399866 1.007825032230 H -1.969810874826 10.676338170024 -9.200554552212 1.007825032230 H -5.272685298505 -0.441503245783 -5.474482273783 1.007825032230 H -12.617365957851 6.775904266858 -2.221964923846 1.007825032230 H -11.549776742382 -1.590293560368 -0.703255711254 1.007825032230 H -8.315807509473 -1.027379114630 -1.424935391601 1.007825032230 H -1.214517474242 -4.770626571605 -3.061180156941 1.007825032230 H -3.259860620897 -2.337260232021 -2.040666899799 1.007825032230 H 4.131910729150 2.230576161846 -2.114428085527 1.007825032230 H 5.078260901263 -0.492166815267 -6.179791528969 1.007825032230 H 8.617167566758 -5.895676017919 -2.691740435525 1.007825032230 H 9.970798190690 -10.172906465368 -4.199194891839 1.007825032230 H 6.600298856746 -13.602773630524 -4.623001003864 1.007825032230 H -1.783089715581 -11.250604785429 -3.294036687921 1.007825032230 H -1.771653438304 -14.505036495451 -3.927605718492 1.007825032230 H 1.075419727166 -8.208502423442 -1.940257360949 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00148 B = 0.00109 C = 0.00084 [cm^-1] Rotational constants: A = 44.42193 B = 32.76951 C = 25.08591 [MHz] Nuclear repulsion = 7532.907157484033632 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1469835 Total Blocks = 10068 Max Points = 256 Max Functions = 398 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 9.773 GiB; user supplied 9.773 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 10007 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 44.4220 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 5.028 [GiB]. Minimum eigenvalue in the overlap matrix is 7.7431955072E-04. Reciprocal condition number of the overlap matrix is 1.0787330571E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.52743819914531 -3.50153e+03 0.00000e+00 @DF-RKS iter 1: -3498.93673240152111 2.59071e+00 3.53762e-03 ADIIS/DIIS @DF-RKS iter 2: -3457.43019855615512 4.15065e+01 7.38913e-03 ADIIS/DIIS @DF-RKS iter 3: -3312.15401724049889 1.45276e+02 1.49330e-02 ADIIS/DIIS @DF-RKS iter 4: -3479.57741351537561 -1.67423e+02 5.72316e-03 ADIIS/DIIS @DF-RKS iter 5: -3501.58552868540210 -2.20081e+01 1.25373e-03 ADIIS/DIIS @DF-RKS iter 6: -3501.79446155198139 -2.08933e-01 9.86057e-04 ADIIS/DIIS @DF-RKS iter 7: -3501.96939665392256 -1.74935e-01 5.60244e-04 ADIIS/DIIS @DF-RKS iter 8: -3502.03555009981528 -6.61534e-02 3.54547e-04 ADIIS/DIIS @DF-RKS iter 9: -3498.46329191745917 3.57226e+00 2.11274e-03 ADIIS/DIIS @DF-RKS iter 10: -3498.67039920103844 -2.07107e-01 2.01769e-03 ADIIS/DIIS @DF-RKS iter 11: -3501.46817264253195 -2.79777e+00 9.43311e-04 ADIIS/DIIS @DF-RKS iter 12: -3502.03962094453345 -5.71448e-01 3.47835e-04 ADIIS/DIIS @DF-RKS iter 13: -3501.52021194695772 5.19409e-01 8.56448e-04 ADIIS/DIIS @DF-RKS iter 14: -3501.52810347004061 -7.89152e-03 8.40756e-04 ADIIS/DIIS @DF-RKS iter 15: -3502.05402572750563 -5.25922e-01 2.69340e-04 ADIIS/DIIS @DF-RKS iter 16: -3501.50847934251760 5.45546e-01 8.71268e-04 ADIIS/DIIS @DF-RKS iter 17: -3501.50590548232549 2.57386e-03 8.79102e-04 ADIIS/DIIS @DF-RKS iter 18: -3501.51099510945096 -5.08963e-03 8.69470e-04 ADIIS/DIIS @DF-RKS iter 19: -3501.50914138934240 1.85372e-03 8.72302e-04 ADIIS/DIIS @DF-RKS iter 20: -3501.50471075323640 4.43064e-03 8.79944e-04 ADIIS/DIIS @DF-RKS iter 21: -3501.50479041882727 -7.96656e-05 8.79860e-04 ADIIS/DIIS @DF-RKS iter 22: -3501.50193128181218 2.85914e-03 8.84458e-04 ADIIS/DIIS @DF-RKS iter 23: -3501.52274008210816 -2.08088e-02 8.52174e-04 ADIIS/DIIS @DF-RKS iter 24: -3501.53107830675208 -8.33822e-03 8.45325e-04 ADIIS/DIIS @DF-RKS iter 25: -3501.67573658466017 -1.44658e-01 8.27184e-04 ADIIS/DIIS @DF-RKS iter 26: -3486.63004238204485 1.50457e+01 4.37456e-03 ADIIS/DIIS @DF-RKS iter 27: -3501.56209707814787 -1.49321e+01 1.35322e-03 ADIIS/DIIS @DF-RKS iter 28: -3501.85362997021684 -2.91533e-01 8.17332e-04 ADIIS/DIIS @DF-RKS iter 29: -3501.95702967050192 -1.03400e-01 6.03831e-04 ADIIS/DIIS @DF-RKS iter 30: -3502.02513159824593 -6.81019e-02 4.03034e-04 ADIIS/DIIS @DF-RKS iter 31: -3498.57748174792550 3.44765e+00 2.06484e-03 ADIIS/DIIS @DF-RKS iter 32: -3501.46558808302825 -2.88811e+00 9.47018e-04 ADIIS/DIIS @DF-RKS iter 33: -3501.48802288073239 -2.24348e-02 9.09809e-04 ADIIS/DIIS @DF-RKS iter 34: -3498.47679470241974 3.01123e+00 2.07785e-03 ADIIS/DIIS @DF-RKS iter 35: -3501.50447245455916 -3.02768e+00 8.81843e-04 ADIIS/DIIS @DF-RKS iter 36: -3501.51983053642789 -1.53581e-02 8.54299e-04 ADIIS/DIIS @DF-RKS iter 37: -3502.03275113191194 -5.12921e-01 3.69945e-04 ADIIS/DIIS @DF-RKS iter 38: -3501.49006408850209 5.42687e-01 9.08647e-04 ADIIS/DIIS @DF-RKS iter 39: -3502.03171656332051 -5.41652e-01 3.77977e-04 ADIIS/DIIS @DF-RKS iter 40: -3502.00173215315272 2.99844e-02 4.79159e-04 ADIIS/DIIS @DF-RKS iter 41: -3502.03109776064639 -2.93656e-02 3.77031e-04 ADIIS/DIIS @DF-RKS iter 42: -3493.68618525701049 8.34491e+00 2.97689e-03 ADIIS/DIIS @DF-RKS iter 43: -3498.49385045903273 -4.80767e+00 2.10938e-03 ADIIS/DIIS @DF-RKS iter 44: -3498.47887641527495 1.49740e-02 2.12368e-03 ADIIS/DIIS @DF-RKS iter 45: -3498.46886661899907 1.00098e-02 2.12952e-03 ADIIS/DIIS @DF-RKS iter 46: -3498.48122539910173 -1.23588e-02 2.12157e-03 ADIIS/DIIS @DF-RKS iter 47: -3501.44841871613880 -2.96719e+00 9.72261e-04 ADIIS/DIIS @DF-RKS iter 48: -3501.50130740512895 -5.28887e-02 8.88635e-04 ADIIS/DIIS @DF-RKS iter 49: -3501.50162219521644 -3.14790e-04 8.86815e-04 ADIIS/DIIS @DF-RKS iter 50: -3502.03428078771003 -5.32659e-01 3.69350e-04 ADIIS/DIIS @DF-RKS iter 51: -3502.03787223958352 -3.59145e-03 3.47057e-04 ADIIS/DIIS @DF-RKS iter 52: -3502.04113556327911 -3.26332e-03 3.33633e-04 ADIIS/DIIS @DF-RKS iter 53: -3502.04482921470799 -3.69365e-03 3.16320e-04 ADIIS/DIIS @DF-RKS iter 54: -3498.68771288543803 3.35712e+00 2.00352e-03 ADIIS/DIIS @DF-RKS iter 55: -3498.67819919160502 9.51369e-03 2.01032e-03 ADIIS/DIIS @DF-RKS iter 56: -3498.72125584369542 -4.30567e-02 1.97539e-03 ADIIS/DIIS @DF-RKS iter 57: -3498.70299487300053 1.82610e-02 1.98934e-03 ADIIS/DIIS @DF-RKS iter 58: -3498.66702119956426 3.59737e-02 2.00945e-03 ADIIS/DIIS @DF-RKS iter 59: -3498.66232973714841 4.69146e-03 2.01632e-03 ADIIS/DIIS @DF-RKS iter 60: -3498.45837172334586 2.03958e-01 2.11227e-03 ADIIS/DIIS @DF-RKS iter 61: -3501.43274747046780 -2.97438e+00 1.01554e-03 ADIIS/DIIS @DF-RKS iter 62: -3502.05323767457912 -6.20490e-01 2.77472e-04 ADIIS/DIIS @DF-RKS iter 63: -3501.51529897619412 5.37939e-01 8.61666e-04 ADIIS/DIIS @DF-RKS iter 64: -3501.50967272884145 5.62625e-03 8.73273e-04 ADIIS/DIIS @DF-RKS iter 65: -3501.51820344501220 -8.53072e-03 8.58191e-04 ADIIS/DIIS @DF-RKS iter 66: -3501.52852128448694 -1.03178e-02 8.41305e-04 ADIIS/DIIS @DF-RKS iter 67: -3502.05499355865049 -5.26472e-01 2.67955e-04 ADIIS/DIIS @DF-RKS iter 68: -3502.05308564579536 1.90791e-03 2.76649e-04 ADIIS/DIIS @DF-RKS iter 69: -3502.05206800146152 1.01764e-03 2.81160e-04 ADIIS/DIIS @DF-RKS iter 70: -3501.80713539043609 2.44933e-01 7.55318e-04 ADIIS/DIIS @DF-RKS iter 71: -3501.48649956353847 3.20636e-01 9.14301e-04 ADIIS/DIIS @DF-RKS iter 72: -3498.70297799711898 2.78352e+00 1.99731e-03 ADIIS/DIIS @DF-RKS iter 73: -3501.46423059815152 -2.76125e+00 9.49415e-04 ADIIS/DIIS @DF-RKS iter 74: -3501.47900280861950 -1.47722e-02 9.24088e-04 ADIIS/DIIS @DF-RKS iter 75: -3498.71256228678249 2.76644e+00 1.98251e-03 ADIIS/DIIS @DF-RKS iter 76: -3498.72645279884864 -1.38905e-02 1.97900e-03 ADIIS/DIIS @DF-RKS iter 77: -3501.50490590163008 -2.77845e+00 8.88151e-04 ADIIS/DIIS @DF-RKS iter 78: -3501.53264288212858 -2.77370e-02 8.55368e-04 ADIIS/DIIS @DF-RKS iter 79: -3501.52466742658362 7.97546e-03 8.53510e-04 ADIIS/DIIS @DF-RKS iter 80: -3501.61264479101601 -8.79774e-02 1.23456e-03 ADIIS/DIIS @DF-RKS iter 81: -3501.88669982612100 -2.74055e-01 7.59810e-04 ADIIS/DIIS @DF-RKS iter 82: -3501.94996341919250 -6.32636e-02 6.21282e-04 ADIIS/DIIS @DF-RKS iter 83: -3502.03437850722685 -8.44151e-02 3.66352e-04 ADIIS/DIIS @DF-RKS iter 84: -3498.73157054791409 3.30281e+00 1.96530e-03 ADIIS/DIIS @DF-RKS iter 85: -3498.68940489468059 4.21657e-02 1.99253e-03 ADIIS/DIIS @DF-RKS iter 86: -3498.69594724384251 -6.54235e-03 1.99633e-03 ADIIS/DIIS @DF-RKS iter 87: -3498.72977916842729 -3.38319e-02 1.96553e-03 ADIIS/DIIS @DF-RKS iter 88: -3498.72247414114281 7.30503e-03 1.96831e-03 ADIIS/DIIS @DF-RKS iter 89: -3498.70542882160316 1.70453e-02 1.97830e-03 ADIIS/DIIS @DF-RKS iter 90: -3498.55199585290075 1.53433e-01 2.06987e-03 ADIIS/DIIS @DF-RKS iter 91: -3498.51329868865878 3.86972e-02 2.09577e-03 ADIIS/DIIS @DF-RKS iter 92: -3498.75359070929153 -2.40292e-01 2.02258e-03 ADIIS/DIIS @DF-RKS iter 93: -3502.05508501884697 -3.30149e+00 2.53538e-04 ADIIS/DIIS @DF-RKS iter 94: -3501.48725465958114 5.67830e-01 9.12936e-04 ADIIS/DIIS @DF-RKS iter 95: -3501.52903821983182 -4.17836e-02 8.33265e-04 ADIIS/DIIS @DF-RKS iter 96: -3502.04862694940448 -5.19589e-01 3.06788e-04 ADIIS/DIIS @DF-RKS iter 97: -3501.55481748843113 4.93809e-01 8.44850e-04 ADIIS/DIIS @DF-RKS iter 98: -3501.60880277336219 -5.39853e-02 8.42418e-04 ADIIS/DIIS @DF-RKS iter 99: -3502.05431996162451 -4.45517e-01 2.68935e-04 ADIIS/DIIS @DF-RKS iter 100: -3501.52645976017811 5.27860e-01 8.47657e-04 ADIIS/DIIS @DF-RKS iter 101: -3501.52159691671568 4.86284e-03 8.56797e-04 ADIIS/DIIS @DF-RKS iter 102: -3501.51293361838952 8.66330e-03 8.68584e-04 ADIIS/DIIS @DF-RKS iter 103: -3501.51092425014212 2.00937e-03 8.71691e-04 ADIIS/DIIS @DF-RKS iter 104: -3501.51264031199480 -1.71606e-03 8.68010e-04 ADIIS/DIIS @DF-RKS iter 105: -3501.51045864613889 2.18167e-03 8.70385e-04 ADIIS/DIIS @DF-RKS iter 106: -3501.50050556293672 9.95308e-03 8.87805e-04 ADIIS/DIIS @DF-RKS iter 107: -3501.50786125195464 -7.35569e-03 8.78262e-04 ADIIS/DIIS @DF-RKS iter 108: -3502.05642027557406 -5.48559e-01 2.68446e-04 ADIIS/DIIS @DF-RKS iter 109: -3502.05483966383144 1.58061e-03 2.75093e-04 ADIIS/DIIS @DF-RKS iter 110: -3502.05318486900887 1.65479e-03 2.81509e-04 ADIIS/DIIS @DF-RKS iter 111: -3501.52669158943627 5.26493e-01 8.71588e-04 ADIIS/DIIS @DF-RKS iter 112: -3501.48867889403755 3.80127e-02 9.14445e-04 ADIIS/DIIS @DF-RKS iter 113: -3501.48169886152164 6.98003e-03 9.24198e-04 ADIIS/DIIS @DF-RKS iter 114: -3501.48907907895864 -7.38022e-03 9.13321e-04 ADIIS/DIIS @DF-RKS iter 115: -3501.48402078752315 5.05829e-03 9.23058e-04 ADIIS/DIIS @DF-RKS iter 116: -3501.48415474848889 -1.33961e-04 9.24037e-04 ADIIS/DIIS @DF-RKS iter 117: -3501.47861322456220 5.54152e-03 9.31867e-04 ADIIS/DIIS @DF-RKS iter 118: -3501.53113024274171 -5.25170e-02 8.68595e-04 ADIIS/DIIS @DF-RKS iter 119: -3501.55160357657815 -2.04733e-02 8.62908e-04 ADIIS/DIIS @DF-RKS iter 120: -3501.54784227711843 3.76130e-03 8.51017e-04 ADIIS/DIIS @DF-RKS iter 121: -3498.21103413442279 3.33681e+00 2.45058e-03 ADIIS/DIIS @DF-RKS iter 122: -3501.83876037043046 -3.62773e+00 9.15554e-04 ADIIS/DIIS @DF-RKS iter 123: -3501.95913200191899 -1.20372e-01 6.01917e-04 ADIIS/DIIS @DF-RKS iter 124: -3502.01019740608217 -5.10654e-02 4.48245e-04 ADIIS/DIIS @DF-RKS iter 125: -3502.03788610897846 -2.76887e-02 3.50030e-04 ADIIS/DIIS @DF-RKS iter 126: -3501.47579361977978 5.62092e-01 9.28745e-04 ADIIS/DIIS @DF-RKS iter 127: -3501.47937433729612 -3.58072e-03 9.23005e-04 ADIIS/DIIS @DF-RKS iter 128: -3501.48516451017667 -5.79017e-03 9.13542e-04 ADIIS/DIIS @DF-RKS iter 129: -3501.48579149039551 -6.26980e-04 9.12184e-04 ADIIS/DIIS @DF-RKS iter 130: -3501.49816044703539 -1.23690e-02 8.90458e-04 ADIIS/DIIS @DF-RKS iter 131: -3501.50251996583756 -4.35952e-03 8.84325e-04 ADIIS/DIIS @DF-RKS iter 132: -3502.04823845011151 -5.45718e-01 3.03704e-04 ADIIS/DIIS @DF-RKS iter 133: -3501.50959884908343 5.38640e-01 8.76333e-04 ADIIS/DIIS @DF-RKS iter 134: -3502.03337332692172 -5.23774e-01 3.66980e-04 ADIIS/DIIS @DF-RKS iter 135: -3502.03073430424411 2.63902e-03 3.78155e-04 ADIIS/DIIS @DF-RKS iter 136: -3502.02582131393183 4.91299e-03 3.98743e-04 ADIIS/DIIS @DF-RKS iter 137: -3502.05237288804074 -2.65516e-02 2.80838e-04 ADIIS/DIIS @DF-RKS iter 138: -3501.48315426437239 5.69219e-01 9.15653e-04 ADIIS/DIIS @DF-RKS iter 139: -3498.47204936747721 3.01110e+00 2.09606e-03 ADIIS/DIIS @DF-RKS iter 140: -3498.53580466770518 -6.37553e-02 2.03963e-03 ADIIS/DIIS @DF-RKS iter 141: -3498.55580717423709 -2.00025e-02 2.02809e-03 ADIIS/DIIS @DF-RKS iter 142: -3501.47372185652011 -2.91791e+00 9.33184e-04 ADIIS/DIIS @DF-RKS iter 143: -3501.48366302358545 -9.94117e-03 9.15660e-04 ADIIS/DIIS @DF-RKS iter 144: -3501.48663373130239 -2.97071e-03 9.09394e-04 ADIIS/DIIS @DF-RKS iter 145: -3501.48731788350551 -6.84152e-04 9.08371e-04 ADIIS/DIIS @DF-RKS iter 146: -3501.49485598527372 -7.53810e-03 8.98509e-04 ADIIS/DIIS @DF-RKS iter 147: -3501.52181284036715 -2.69569e-02 8.51105e-04 ADIIS/DIIS @DF-RKS iter 148: -3501.56433812370597 -4.25253e-02 1.30305e-03 ADIIS/DIIS @DF-RKS iter 149: -3501.90074641265073 -3.36408e-01 7.37045e-04 ADIIS/DIIS @DF-RKS iter 150: -3501.95602379731235 -5.52774e-02 6.06034e-04 ADIIS/DIIS @DF-RKS iter 151: -3502.00236815492872 -4.63444e-02 4.79527e-04 ADIIS/DIIS @DF-RKS iter 152: -3501.45691736840763 5.45451e-01 9.59057e-04 ADIIS/DIIS @DF-RKS iter 153: -3498.70946316639493 2.74745e+00 1.97498e-03 ADIIS/DIIS @DF-RKS iter 154: -3498.69189366647652 1.75695e-02 1.98961e-03 ADIIS/DIIS @DF-RKS iter 155: -3501.45727424959614 -2.76538e+00 9.56585e-04 ADIIS/DIIS @DF-RKS iter 156: -3498.64956291997260 2.80771e+00 2.01102e-03 ADIIS/DIIS @DF-RKS iter 157: -3498.68673472730052 -3.71718e-02 1.98981e-03 ADIIS/DIIS @DF-RKS iter 158: -3501.48417433273016 -2.79744e+00 9.13633e-04 ADIIS/DIIS @DF-RKS iter 159: -3501.50990204902018 -2.57277e-02 8.72000e-04 ADIIS/DIIS @DF-RKS iter 160: -3502.02467615216210 -5.14774e-01 3.97427e-04 ADIIS/DIIS @DF-RKS iter 161: -3502.02957509124781 -4.89894e-03 3.82942e-04 ADIIS/DIIS @DF-RKS iter 162: -3502.03476849526123 -5.19340e-03 3.59643e-04 ADIIS/DIIS @DF-RKS iter 163: -3502.05203448848079 -1.72660e-02 2.76721e-04 ADIIS/DIIS @DF-RKS iter 164: -3498.69563089072517 3.35640e+00 1.99420e-03 ADIIS/DIIS @DF-RKS iter 165: -3498.70927593240231 -1.36450e-02 1.98221e-03 ADIIS/DIIS @DF-RKS iter 166: -3498.69203804762674 1.72379e-02 1.99891e-03 ADIIS/DIIS @DF-RKS iter 167: -3498.69616806943532 -4.13002e-03 1.99653e-03 ADIIS/DIIS @DF-RKS iter 168: -3498.70698275923951 -1.08147e-02 1.98860e-03 ADIIS/DIIS @DF-RKS iter 169: -3498.72058931746642 -1.36066e-02 1.97762e-03 ADIIS/DIIS @DF-RKS iter 170: -3498.60855809271152 1.12031e-01 2.04774e-03 ADIIS/DIIS @DF-RKS iter 171: -3498.71395240435550 -1.05394e-01 1.97783e-03 ADIIS/DIIS @DF-RKS iter 172: -3501.45094161866882 -2.73699e+00 9.74421e-04 ADIIS/DIIS @DF-RKS iter 173: -3501.51340476262340 -6.24631e-02 8.64334e-04 ADIIS/DIIS @DF-RKS iter 174: -3501.76105880419755 -2.47654e-01 1.03222e-03 ADIIS/DIIS @DF-RKS iter 175: -3501.94976991108479 -1.88711e-01 6.20961e-04 ADIIS/DIIS @DF-RKS iter 176: -3501.99308023483673 -4.33103e-02 5.04043e-04 ADIIS/DIIS @DF-RKS iter 177: -3502.03502027254490 -4.19400e-02 3.67137e-04 ADIIS/DIIS @DF-RKS iter 178: -3501.47200544211955 5.63015e-01 9.34599e-04 ADIIS/DIIS @DF-RKS iter 179: -3498.70244093725069 2.76956e+00 1.99852e-03 ADIIS/DIIS @DF-RKS iter 180: -3498.69558005813860 6.86088e-03 1.99375e-03 ADIIS/DIIS @DF-RKS iter 181: -3498.69740964308630 -1.82958e-03 1.98861e-03 ADIIS/DIIS @DF-RKS iter 182: -3501.45228289827674 -2.75487e+00 9.71442e-04 ADIIS/DIIS @DF-RKS iter 183: -3498.65383491143803 2.79845e+00 2.02002e-03 ADIIS/DIIS @DF-RKS iter 184: -3501.50225646300532 -2.84842e+00 8.88428e-04 ADIIS/DIIS @DF-RKS iter 185: -3502.04626099662892 -5.44005e-01 3.07268e-04 ADIIS/DIIS @DF-RKS iter 186: -3502.05134800443147 -5.08701e-03 2.85956e-04 ADIIS/DIIS @DF-RKS iter 187: -3502.04960054821140 1.74746e-03 2.94614e-04 ADIIS/DIIS @DF-RKS iter 188: -3502.05237261179036 -2.77206e-03 2.78268e-04 ADIIS/DIIS @DF-RKS iter 189: -3501.49217940452490 5.60193e-01 8.99698e-04 ADIIS/DIIS @DF-RKS iter 190: -3501.47377820401243 1.84012e-02 9.31175e-04 ADIIS/DIIS @DF-RKS iter 191: -3498.63439864706288 2.83938e+00 2.03787e-03 ADIIS/DIIS @DF-RKS iter 192: -3498.64121493493576 -6.81629e-03 2.03263e-03 ADIIS/DIIS @DF-RKS iter 193: -3498.64902629078551 -7.81136e-03 2.02909e-03 ADIIS/DIIS @DF-RKS iter 194: -3498.63637024508625 1.26560e-02 2.03633e-03 ADIIS/DIIS @DF-RKS iter 195: -3501.48105596169580 -2.84469e+00 9.18750e-04 ADIIS/DIIS @DF-RKS iter 196: -3501.51412211843990 -3.30662e-02 8.64671e-04 ADIIS/DIIS @DF-RKS iter 197: -3501.52562471241117 -1.15026e-02 8.44199e-04 ADIIS/DIIS @DF-RKS iter 198: -3502.04997440173111 -5.24350e-01 2.89599e-04 ADIIS/DIIS @DF-RKS iter 199: -3502.03901553449259 1.09589e-02 3.43335e-04 ADIIS/DIIS @DF-RKS iter 200: -3502.05079407480662 -1.17785e-02 2.92868e-04 ADIIS/DIIS PsiException: Could not converge SCF iterations in 200 iterations. Failed to converge. Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176045} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Saturday, 28 September 2024 05:29AM Process ID: 9348 Host: openff-qca-qm-jw-phos-dc7495cbc-vqhst PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 35, 1.0], [0, 36, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 37, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 38, 1.0], [9, 10, 1.0], [10, 34, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 39, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 40, 1.0], [18, 19, 1.0], [18, 33, 1.0], [18, 34, 1.0], [19, 20, 1.0], [19, 41, 1.0], [19, 42, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 31, 1.0], [21, 32, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 29, 1.0], [23, 30, 2.0], [24, 25, 1.0], [25, 26, 1.0], [25, 27, 1.0], [25, 28, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:38][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:36])[H:37])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:35]3)([H:34])[C:20]([H:42])([H:43])[O:21][P:22](=[O:33])([O-:32])[O:23][P:24](=[O:31])([O-:30])[O:25][P:26](=[O:29])([O-:27])[O-:28])([H:18])[O:17][H:41])([H:15])[O:14][H:40])[H:12])[H:39]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-7.764479430969382, -11.013705195539114, 0.7349950201425073, -5.467744723255511, -9.764225817913289, 1.05367470481467, -3.2932179256359904, -11.077358811064645, 1.0082853937724137, -1.1135762601514012, -9.789551769274238, 1.3644241461153177, -0.7844243009263074, -7.273191140062614, 1.7412475921964936, -3.004255484627133, -6.017717295925251, 1.739308619113983, -5.410980182850272, -7.1148692156925275, 1.446471571561394, -7.300517839055589, -5.328677288979963, 1.6267422342401163, -6.078355231999425, -3.163176580005185, 2.0198856010011146, -3.469547860106342, -3.4751123825795087, 2.092486964551191, -1.5958454782313403, -1.5000577525257248, 2.537372448115588, 0.14055489833403287, -2.5008964752163796, 3.0768053077568114, -1.0702780805522947, 0.24889555433699817, 0.2849947719480062, 0.594523216294724, -0.8858249598683025, -1.5418050950634752, -2.861528370237544, 0.7910596092257456, -0.5949349048521658, 0.10892804831333944, 2.513365035725062, 1.6401295162147553, 2.656790464575516, 1.8787552713099802, 2.3671655089173926, 0.0784273708033059, 4.217411608660927, 0.46997696792609833, -1.6227327722402827, 2.7576052987242257, 3.9379766869096806, -3.690678037758097, 4.649445878631468, 3.2935833740623055, -5.489324168130539, 5.048714118022334, 5.205301916047717, -6.7972799588760555, 8.1366615964371, 4.837720187596884, -6.793320916304648, 8.01409127086178, 1.8458095544901418, -6.8730108686641875, 8.413171025996586, -1.422647605547802, -4.551848746121083, 10.35209735479278, -1.773224870813733, -2.8415306022499687, 11.684539265467718, -4.247390947446188, -0.9258346936770365, 13.370649049563271, -2.849433633377101, -1.5851962056627082, 9.483123292592708, -5.676320997633075, -4.727187616389148, 13.18511903612183, -5.872670216036463, -9.404066159266897, 9.564070610094431, -2.0371797741552697, -6.217535125737077, 5.764540910734966, -2.3030833450105828, -4.829213839592748, 9.90849784540946, 5.913624723964506, -9.380316488609834, 7.9627725673541105, 6.051363553334162, -0.5817223145952055, 3.3324617468423163, 5.628879602846152, -2.488389413528526, 0.13318320220942137, 4.438916416659579, -7.6431553874783065, -12.792119571009279, 0.06282435481321968, -9.305049390416647, -9.94110041024829, 0.3973048461033878, 0.6049499123464446, -10.925950574261122, 1.330887758085078, -6.915033328935078, -1.31620768996448, 2.2832922583571444, 0.41871145051020636, 0.1408681109546224, -3.0530844980614043, 3.337761052804147, 1.001949980911449, 0.897718375392532, -4.60862591028067, 4.134849015838783, 1.4984826668558844, -2.636888755096908, 6.397490099216043, 2.886426054122057], 'id': 122267937, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:38][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:36])[H:37])[N:8]=[C:9]( --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-29 12:04 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	225	55	0	38	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19589	112	9	130	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 46 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175790, 137175791, 137175795, 137175804, 137175805, 137175807, 137175821, 137175823, 137175827, 137175830, 137175835, 137175836, 137175837, 137175839, 137175840, 137176020, 137176023, 137176026, 137176028, 137176037, 137176047, 137176052, 137176055, 137176057, 137176058, 137176060, 137176061, 137176067, 137176071, 137176072, 137176076, 137176077, 137176079, 137176098, 137176100, 137176125, 137176131, 137176134, 137176137, 137176138, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150} ------------------------------------- ------------------------------------- count : 22 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175495, 137175510, 137175673, 137175764, 137190303, 137230744, 137589884, 137706489, 137868191, 137937470, 138121478, 138136308, 138252264, 138306029, 138329292, 138334340, 138334756, 138430410, 138452453, 138458095, 138468944} ------------------------------------- ------------------------------------- count : 11 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176044, 137176083, 137176085, 137176089, 137176090, 137176097, 137176101, 137176102, 137176104, 137176105, 137176109} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 29 September 2024 11:19AM Process ID: 228 Host: openff-qca-qm-jw-phos-dc7495cbc-j7h66 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.02333677347473, -8.292235474681839, -2.1743570175007663, -6.194335817152517, -7.919491747893303, -0.3521567659173796, -5.4854362276429995, -9.91697534017196, 1.0518121963853437, -3.713684326825037, -9.449824870151858, 2.8507789230579057, -2.5217460101022926, -7.310232452102073, 3.4117048910411865, -3.2285564351701908, -5.348955491549357, 1.9390650439706332, -5.11179242266639, -5.537123990841339, 0.05644109518856943, -5.524480888911316, -3.229735307581155, -1.0845977064069743, -3.9112776260343085, -1.70897380892396, 0.08777838408145332, -2.46677140615496, -2.8650634611248407, 1.9349264734619558, -0.5578384217092758, -1.6391752865140627, 3.6121792840125084, -0.13284407996019584, -2.999047972683229, 5.107295211071294, 1.9426809828827416, -0.9579423758225619, 2.293703003470711, 3.459372044294928, -3.168894600222494, 2.0028770743295565, 1.5851914263287572, -0.07854353995987545, 0.44896669649680426, 2.886959303455022, 1.048595789662416, 4.20261786053951, 3.5162729808826927, -0.24590113578233366, 6.378905425492837, 5.642829188166333, 1.1298273657202982, 8.699657800411215, 5.797038185435716, -1.0627927156424892, 10.59471314698738, 4.196485057192978, 3.4932095541783674, 9.58481822378875, 8.036991291887293, 1.6169890434053258, 7.120236973896604, 4.431015958218563, 2.217946321882699, 3.435460059754304, 0.4266177310087025, 2.6325857107234327, 4.452651551577712, -0.5499201169861914, 4.338823784250447, 2.2852865460489133, 1.0743666695059135, 6.345877715668703, 1.5684628433372265, -0.16881004763862356, 8.55042562121287, -0.3831687014152723, -0.7451188781633203, 6.61924268518069, -2.8162480292176846, -1.9837075066878331, 6.498538584897011, -5.6726138604056295, -1.1762553887675158, 3.432468720916994, -6.20306185889261, 1.4420578579051764, 2.8801806487594726, -6.069177693654823, -0.5071071179972764, 8.116367150930051, -7.503942137594781, -4.825514876705161, 6.49924875651035, -5.650135186506523, 1.9528394747900486, 10.337045907442015, -0.9833125780490315, -2.6442222348387476, 9.459930316889906, 0.6949289610117894, 0.4750633018094167, 3.572962738461514, 6.289176738015729, -1.5795843005864698, 0.620945602529246, 4.558889340905518, -8.405817231059011, -10.091809413666866, -2.6722244744024706, -8.21667097123383, -6.886408365406797, -3.452049753438739, -3.2010171847680744, -11.089304605414828, 3.99231489018872, -3.672005206471509, 0.2771068220086304, -0.3355376538914309, 5.170912064394809, -2.6340221394311234, 2.385891295063419, -2.3814595734982995, 5.087267630078888, 2.920514398465037, -0.9548483147420328, 3.1846829365133016, 0.612791926757851, 1.6730481319409238, 0.8429250062450746, -6.4116374049613345, 2.2141481566436796, 3.335969033763957, -4.198340031943616, 2.5154522460914808, 3.95299916385833, -7.493165732468468], 'id': 122268031, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmp_lc2unj7_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-j7h66 *** at Sun Sep 29 11:19:13 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.023336773475 -8.292235474682 -2.174357017501 14.003074004430 C -6.194335817153 -7.919491747893 -0.352156765917 12.000000000000 N -5.485436227643 -9.916975340172 1.051812196385 14.003074004430 C -3.713684326825 -9.449824870152 2.850778923058 12.000000000000 N -2.521746010102 -7.310232452102 3.411704891041 14.003074004430 C -3.228556435170 -5.348955491549 1.939065043971 12.000000000000 C -5.111792422666 -5.537123990841 0.056441095189 12.000000000000 N -5.524480888911 -3.229735307581 -1.084597706407 14.003074004430 C -3.911277626034 -1.708973808924 0.087778384081 12.000000000000 N -2.466771406155 -2.865063461125 1.934926473462 14.003074004430 C -0.557838421709 -1.639175286514 3.612179284013 12.000000000000 H -0.132844079960 -2.999047972683 5.107295211071 1.007825032230 C 1.942680982883 -0.957942375823 2.293703003471 12.000000000000 O 3.459372044295 -3.168894600222 2.002877074330 15.994914619570 H 1.585191426329 -0.078543539960 0.448966696497 1.007825032230 C 2.886959303455 1.048595789662 4.202617860540 12.000000000000 O 3.516272980883 -0.245901135782 6.378905425493 15.994914619570 P 5.642829188166 1.129827365720 8.699657800411 30.973761998420 O 5.797038185436 -1.062792715642 10.594713146987 15.994914619570 O 4.196485057193 3.493209554178 9.584818223789 15.994914619570 O 8.036991291887 1.616989043405 7.120236973897 15.994914619570 H 4.431015958219 2.217946321883 3.435460059754 1.007825032230 C 0.426617731009 2.632585710723 4.452651551578 12.000000000000 C -0.549920116986 4.338823784250 2.285286546049 12.000000000000 O 1.074366669506 6.345877715669 1.568462843337 15.994914619570 P -0.168810047639 8.550425621213 -0.383168701415 30.973761998420 O -0.745118878163 6.619242685181 -2.816248029218 15.994914619570 P -1.983707506688 6.498538584897 -5.672613860406 30.973761998420 O -1.176255388768 3.432468720917 -6.203061858893 15.994914619570 C 1.442057857905 2.880180648759 -6.069177693655 12.000000000000 O -0.507107117997 8.116367150930 -7.503942137595 15.994914619570 O -4.825514876705 6.499248756510 -5.650135186507 15.994914619570 O 1.952839474790 10.337045907442 -0.983312578049 15.994914619570 O -2.644222234839 9.459930316890 0.694928961012 15.994914619570 H 0.475063301809 3.572962738462 6.289176738016 1.007825032230 O -1.579584300586 0.620945602529 4.558889340906 15.994914619570 H -8.405817231059 -10.091809413667 -2.672224474402 1.007825032230 H -8.216670971234 -6.886408365407 -3.452049753439 1.007825032230 H -3.201017184768 -11.089304605415 3.992314890189 1.007825032230 H -3.672005206472 0.277106822009 -0.335537653891 1.007825032230 H 5.170912064395 -2.634022139431 2.385891295063 1.007825032230 H -2.381459573498 5.087267630079 2.920514398465 1.007825032230 H -0.954848314742 3.184682936513 0.612791926758 1.007825032230 H 1.673048131941 0.842925006245 -6.411637404961 1.007825032230 H 2.214148156644 3.335969033764 -4.198340031944 1.007825032230 H 2.515452246091 3.952999163858 -7.493165732468 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00327 B = 0.00278 C = 0.00174 [cm^-1] Rotational constants: A = 98.14066 B = 83.46966 C = 52.08167 [MHz] Nuclear repulsion = 4102.390906976204860 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of Cartesian functions: 520 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 939249 Total Blocks = 6542 Max Points = 256 Max Functions = 332 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 3.397 GiB; user supplied 18.678 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 19126 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.4668 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 923 Number of basis functions: 2847 Number of Cartesian functions: 3398 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 5.322 [GiB]. Minimum eigenvalue in the overlap matrix is 9.1706059209E-04. Reciprocal condition number of the overlap matrix is 1.2873081416E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 488 488 ------------------------- Total 488 488 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2702.91269421699553 -2.70291e+03 0.00000e+00 @DF-RKS iter 1: -2701.21612228378126 1.69657e+00 4.76623e-03 DIIS/ADIIS @DF-RKS iter 2: -2683.95409510980971 1.72620e+01 8.92457e-03 DIIS/ADIIS @DF-RKS iter 3: -2659.26574322817305 2.46884e+01 1.14061e-02 DIIS/ADIIS @DF-RKS iter 4: -2700.53871938509519 -4.12730e+01 3.27644e-03 DIIS/ADIIS @DF-RKS iter 5: -2703.51523778377168 -2.97652e+00 1.10531e-03 DIIS/ADIIS @DF-RKS iter 6: -2703.59231736411084 -7.70796e-02 8.18855e-04 DIIS/ADIIS @DF-RKS iter 7: -2703.65779199613780 -6.54746e-02 3.94218e-04 DIIS/ADIIS @DF-RKS iter 8: -2703.66910441077152 -1.13124e-02 2.67051e-04 DIIS/ADIIS @DF-RKS iter 9: -2703.67676745544850 -7.66304e-03 1.66575e-04 DIIS/ADIIS @DF-RKS iter 10: -2703.68038174594267 -3.61429e-03 5.98316e-05 DIIS @DF-RKS iter 11: -2703.68076495782134 -3.83212e-04 1.46827e-05 DIIS @DF-RKS iter 12: -2703.68078396613100 -1.90083e-05 8.87861e-06 DIIS @DF-RKS iter 13: -2703.68079224810572 -8.28197e-06 1.49900e-06 DIIS @DF-RKS iter 14: -2703.68079248642243 -2.38317e-07 7.81907e-07 DIIS @DF-RKS iter 15: -2703.68079259324804 -1.06826e-07 2.52777e-07 DIIS @DF-RKS iter 16: -2703.68079263998607 -4.67380e-08 1.56314e-07 DIIS @DF-RKS iter 17: -2703.68079268369911 -4.37130e-08 6.05378e-08 DIIS @DF-RKS iter 18: -2703.68079272974319 -4.60441e-08 4.98332e-08 DIIS @DF-RKS iter 19: -2703.68079278644154 -5.66984e-08 5.24893e-08 DIIS @DF-RKS iter 20: -2703.68079279779886 -1.13573e-08 5.07024e-08 DIIS @DF-RKS iter 21: -2703.68079274060528 5.71936e-08 4.83097e-08 DIIS @DF-RKS iter 22: -2703.68079268409156 5.65137e-08 5.18347e-08 DIIS @DF-RKS iter 23: -2703.68079237353140 3.10560e-07 1.07180e-07 DIIS @DF-RKS iter 24: -2703.68079229888326 7.46481e-08 1.28883e-07 DIIS @DF-RKS iter 25: -2703.68079228585748 1.30258e-08 1.30906e-07 DIIS @DF-RKS iter 26: -2703.68079228906117 -3.20370e-09 1.22431e-07 DIIS @DF-RKS iter 27: -2703.68079200456714 2.84494e-07 5.64776e-07 DIIS @DF-RKS iter 28: -2703.68079197905899 2.55081e-08 5.92806e-07 DIIS @DF-RKS iter 29: -2703.68079209277357 -1.13715e-07 3.66535e-07 DIIS @DF-RKS iter 30: -2703.68079207327628 1.94973e-08 3.65982e-07 DIIS @DF-RKS iter 31: -2703.68079233389290 -2.60617e-07 5.58354e-08 DIIS @DF-RKS iter 32: -2703.68079204463857 2.89254e-07 2.59786e-07 DIIS @DF-RKS iter 33: -2703.68079214571162 -1.01073e-07 6.27446e-08 DIIS @DF-RKS iter 34: -2703.68079204563537 1.00076e-07 4.41170e-08 DIIS @DF-RKS iter 35: -2703.68079194289385 1.02742e-07 2.07907e-07 DIIS @DF-RKS iter 36: -2703.68079192506048 1.78334e-08 1.56449e-07 DIIS @DF-RKS iter 37: -2703.68079193560197 -1.05415e-08 3.57732e-08 DIIS @DF-RKS iter 38: -2703.68079186671548 6.88865e-08 1.91820e-07 DIIS @DF-RKS iter 39: -2703.68079181239182 5.43237e-08 2.87175e-07 DIIS @DF-RKS iter 40: -2703.68079192109826 -1.08706e-07 1.51932e-07 DIIS @DF-RKS iter 41: -2703.68079200119882 -8.01006e-08 1.49980e-07 DIIS @DF-RKS iter 42: -2703.68079204837522 -4.71764e-08 1.97370e-07 DIIS @DF-RKS iter 43: -2703.68079208825338 -3.98782e-08 2.45936e-07 DIIS @DF-RKS iter 44: -2703.68079202284116 6.54122e-08 1.66966e-07 DIIS @DF-RKS iter 45: -2703.68079196068629 6.21549e-08 1.43298e-07 DIIS @DF-RKS iter 46: -2703.68079194657321 1.41131e-08 1.33044e-07 DIIS @DF-RKS iter 47: -2703.68079190610251 4.04707e-08 1.74452e-07 DIIS @DF-RKS iter 48: -2703.68079190018670 5.91581e-09 1.73021e-07 DIIS @DF-RKS iter 49: -2703.68079190051139 -3.24690e-10 1.84300e-07 DIIS @DF-RKS iter 50: -2703.68079190436220 -3.85080e-09 1.89031e-07 DIIS @DF-RKS iter 51: -2703.68079189950276 4.85943e-09 1.95810e-07 DIIS @DF-RKS iter 52: -2703.68079190924755 -9.74478e-09 1.87965e-07 DIIS @DF-RKS iter 53: -2703.68079192414416 -1.48966e-08 1.79758e-07 DIIS @DF-RKS iter 54: -2703.68079238384962 -4.59705e-07 7.97774e-07 DIIS @DF-RKS iter 55: -2703.68079210157202 2.82278e-07 3.76308e-07 DIIS @DF-RKS iter 56: -2703.68079230375770 -2.02186e-07 7.61324e-07 DIIS @DF-RKS iter 57: -2703.68079229478872 8.96898e-09 7.64411e-07 DIIS @DF-RKS iter 58: -2703.68079230257717 -7.78846e-09 8.01886e-07 DIIS @DF-RKS iter 59: -2703.68079219982110 1.02756e-07 6.50553e-07 DIIS @DF-RKS iter 60: -2703.68079257472300 -3.74902e-07 1.77373e-06 DIIS @DF-RKS iter 61: -2703.68079184978205 7.24941e-07 1.82213e-07 DIIS @DF-RKS iter 62: -2703.68079174256673 1.07215e-07 2.65355e-07 DIIS @DF-RKS iter 63: -2703.68079169266503 4.99017e-08 3.18006e-07 DIIS @DF-RKS iter 64: -2703.68079182488600 -1.32221e-07 2.19770e-07 DIIS @DF-RKS iter 65: -2703.68079190842400 -8.35380e-08 1.24506e-07 DIIS @DF-RKS iter 66: -2703.68079192626010 -1.78361e-08 1.12649e-07 DIIS @DF-RKS iter 67: -2703.68079196102099 -3.47609e-08 1.43369e-07 DIIS @DF-RKS iter 68: -2703.68079198641817 -2.53972e-08 1.72958e-07 DIIS @DF-RKS iter 69: -2703.68079201808632 -3.16682e-08 2.18243e-07 DIIS @DF-RKS iter 70: -2703.68079197157113 4.65152e-08 1.50957e-07 DIIS @DF-RKS iter 71: -2703.68079192675896 4.48122e-08 1.19854e-07 DIIS @DF-RKS iter 72: -2703.68079193434596 -7.58700e-09 1.22269e-07 DIIS @DF-RKS iter 73: -2703.68079194256597 -8.22001e-09 1.27385e-07 DIIS @DF-RKS iter 74: -2703.68079196547387 -2.29079e-08 1.72737e-07 DIIS @DF-RKS iter 75: -2703.68079196331837 2.15550e-09 1.89536e-07 DIIS @DF-RKS iter 76: -2703.68079192613550 3.71829e-08 1.77838e-07 DIIS @DF-RKS iter 77: -2703.68079191198012 1.41554e-08 1.80335e-07 DIIS @DF-RKS iter 78: -2703.68079191699735 -5.01723e-09 1.77175e-07 DIIS @DF-RKS iter 79: -2703.68079190349363 1.35037e-08 1.72992e-07 DIIS @DF-RKS iter 80: -2703.68079178484368 1.18650e-07 2.72578e-07 DIIS @DF-RKS iter 81: -2703.68079188486490 -1.00021e-07 1.16653e-07 DIIS @DF-RKS iter 82: -2703.68079192694859 -4.20837e-08 9.94825e-08 DIIS @DF-RKS iter 83: -2703.68079193570156 -8.75298e-09 9.84904e-08 DIIS @DF-RKS iter 84: -2703.68079192013101 1.55705e-08 1.01002e-07 DIIS @DF-RKS iter 85: -2703.68079194776919 -2.76382e-08 9.87078e-08 DIIS @DF-RKS iter 86: -2703.68079199479189 -4.70227e-08 1.35871e-07 DIIS @DF-RKS iter 87: -2703.68079202214585 -2.73540e-08 1.66067e-07 DIIS @DF-RKS iter 88: -2703.68079191191919 1.10227e-07 1.26630e-07 DIIS @DF-RKS iter 89: -2703.68079190004619 1.18730e-08 1.34917e-07 DIIS @DF-RKS iter 90: -2703.68079189658147 3.46472e-09 1.35192e-07 DIIS @DF-RKS iter 91: -2703.68079158609589 3.10486e-07 5.02631e-07 DIIS @DF-RKS iter 92: -2703.68079187239391 -2.86298e-07 1.56801e-07 DIIS @DF-RKS iter 93: -2703.68079186403656 8.35735e-09 1.61686e-07 DIIS @DF-RKS iter 94: -2703.68079185025272 1.37838e-08 1.74987e-07 DIIS @DF-RKS iter 95: -2703.68079177439722 7.58555e-08 2.58869e-07 DIIS @DF-RKS iter 96: -2703.68079167096039 1.03437e-07 3.60467e-07 DIIS @DF-RKS iter 97: -2703.68079177285381 -1.01893e-07 2.44966e-07 DIIS @DF-RKS iter 98: -2703.68079191662764 -1.43774e-07 6.84555e-08 DIIS @DF-RKS iter 99: -2703.68079196175086 -4.51232e-08 1.01691e-07 DIIS @DF-RKS iter 100: -2703.68079242635895 -4.64608e-07 9.53986e-07 DIIS @DF-RKS iter 101: -2703.68079203125853 3.95100e-07 2.27033e-07 DIIS @DF-RKS iter 102: -2703.68079197100224 6.02563e-08 1.54284e-07 DIIS @DF-RKS iter 103: -2703.68079200058855 -2.95863e-08 1.98297e-07 DIIS @DF-RKS iter 104: -2703.68079205347840 -5.28898e-08 2.86954e-07 DIIS @DF-RKS iter 105: -2703.68079212713474 -7.36563e-08 4.21144e-07 DIIS @DF-RKS iter 106: -2703.68079208791960 3.92151e-08 3.50626e-07 DIIS @DF-RKS iter 107: -2703.68079188095908 2.06961e-07 1.21854e-07 DIIS @DF-RKS iter 108: -2703.68079182554129 5.54178e-08 1.83256e-07 DIIS @DF-RKS iter 109: -2703.68079194653774 -1.20996e-07 1.22290e-07 DIIS @DF-RKS iter 110: -2703.68079207742448 -1.30887e-07 3.24478e-07 DIIS @DF-RKS iter 111: -2703.68079206357697 1.38475e-08 2.99268e-07 DIIS @DF-RKS iter 112: -2703.68079207768642 -1.41094e-08 3.24359e-07 DIIS @DF-RKS iter 113: -2703.68079228332681 -2.05640e-07 7.11666e-07 DIIS @DF-RKS iter 114: -2703.68079241965415 -1.36327e-07 1.01029e-06 DIIS @DF-RKS iter 115: -2703.68079233849994 8.11542e-08 8.32091e-07 DIIS @DF-RKS iter 116: -2703.68079224429084 9.42091e-08 6.41839e-07 DIIS @DF-RKS iter 117: -2703.68079222084771 2.34431e-08 5.97174e-07 DIIS @DF-RKS iter 118: -2703.68079236493668 -1.44089e-07 8.84655e-07 DIIS @DF-RKS iter 119: -2703.68079182407246 5.40864e-07 1.95777e-07 DIIS @DF-RKS iter 120: -2703.68079178345124 4.06212e-08 2.33206e-07 DIIS @DF-RKS iter 121: -2703.68079192489040 -1.41439e-07 1.18294e-07 DIIS @DF-RKS iter 122: -2703.68079194692245 -2.20321e-08 1.28776e-07 DIIS @DF-RKS iter 123: -2703.68079188839965 5.85228e-08 1.31687e-07 DIIS @DF-RKS iter 124: -2703.68079189787022 -9.47057e-09 1.24862e-07 DIIS @DF-RKS iter 125: -2703.68079192640062 -2.85304e-08 1.18323e-07 DIIS @DF-RKS iter 126: -2703.68079194408347 -1.76829e-08 1.25911e-07 DIIS @DF-RKS iter 127: -2703.68079195277141 -8.68795e-09 1.32478e-07 DIIS @DF-RKS iter 128: -2703.68079196546114 -1.26897e-08 1.45994e-07 DIIS @DF-RKS iter 129: -2703.68079186003024 1.05431e-07 1.56746e-07 DIIS @DF-RKS iter 130: -2703.68079187237345 -1.23432e-08 1.44598e-07 DIIS @DF-RKS iter 131: -2703.68079192786536 -5.54919e-08 1.17805e-07 DIIS @DF-RKS iter 132: -2703.68079193924814 -1.13828e-08 1.18702e-07 DIIS @DF-RKS iter 133: -2703.68079196233202 -2.30839e-08 1.31672e-07 DIIS @DF-RKS iter 134: -2703.68079196237522 -4.32010e-11 1.31421e-07 DIIS @DF-RKS iter 135: -2703.68079196321605 -8.40828e-10 1.37005e-07 DIIS @DF-RKS iter 136: -2703.68079195273413 1.04819e-08 1.30643e-07 DIIS @DF-RKS iter 137: -2703.68079194249185 1.02423e-08 1.27005e-07 DIIS @DF-RKS iter 138: -2703.68079191789366 2.45982e-08 1.26633e-07 DIIS @DF-RKS iter 139: -2703.68079200314924 -8.52556e-08 1.64167e-07 DIIS @DF-RKS iter 140: -2703.68079201304772 -9.89849e-09 1.78277e-07 DIIS @DF-RKS iter 141: -2703.68079002729746 1.98575e-06 1.39089e-06 DIIS @DF-RKS iter 142: -2703.68079174030026 -1.71300e-06 2.67355e-07 DIIS @DF-RKS iter 143: -2703.68079185759916 -1.17299e-07 1.13372e-07 DIIS @DF-RKS iter 144: -2703.68079163426046 2.23339e-07 3.83263e-07 DIIS @DF-RKS iter 145: -2703.68079191971219 -2.85452e-07 1.20580e-07 DIIS @DF-RKS iter 146: -2703.68079206533821 -1.45626e-07 3.05794e-07 DIIS @DF-RKS iter 147: -2703.68079194365555 1.21683e-07 1.27897e-07 DIIS @DF-RKS iter 148: -2703.68079183035070 1.13305e-07 1.82939e-07 DIIS @DF-RKS iter 149: -2703.68079195366909 -1.23318e-07 1.34875e-07 DIIS @DF-RKS iter 150: -2703.68079193717176 1.64973e-08 1.23014e-07 DIIS @DF-RKS iter 151: -2703.68079193333142 3.84034e-09 1.21526e-07 DIIS @DF-RKS iter 152: -2703.68079192716687 6.16456e-09 1.19624e-07 DIIS @DF-RKS iter 153: -2703.68079192753521 -3.68345e-10 1.19812e-07 DIIS @DF-RKS iter 154: -2703.68079193173662 -4.20141e-09 1.19858e-07 DIIS @DF-RKS iter 155: -2703.68079194380107 -1.20644e-08 1.27374e-07 DIIS @DF-RKS iter 156: -2703.68079194964275 -5.84168e-09 1.31935e-07 DIIS @DF-RKS iter 157: -2703.68079189284026 5.68025e-08 1.28744e-07 DIIS @DF-RKS iter 158: -2703.68079188671891 6.12135e-09 1.33483e-07 DIIS @DF-RKS iter 159: -2703.68079195362134 -6.69024e-08 1.23384e-07 DIIS @DF-RKS iter 160: -2703.68079198081523 -2.71939e-08 1.46682e-07 DIIS @DF-RKS iter 161: -2703.68079200217608 -2.13608e-08 1.69298e-07 DIIS @DF-RKS iter 162: -2703.68079194929351 5.28826e-08 1.32392e-07 DIIS @DF-RKS iter 163: -2703.68079194868733 6.06178e-10 1.32325e-07 DIIS @DF-RKS iter 164: -2703.68079191926927 2.94181e-08 1.42269e-07 DIIS @DF-RKS iter 165: -2703.68079185964280 5.96265e-08 2.08725e-07 DIIS @DF-RKS iter 166: -2703.68079192599771 -6.63549e-08 1.38359e-07 DIIS @DF-RKS iter 167: -2703.68079192064943 5.34828e-09 1.33423e-07 DIIS @DF-RKS iter 168: -2703.68079191837523 2.27419e-09 1.31287e-07 DIIS @DF-RKS iter 169: -2703.68079192111236 -2.73712e-09 1.29608e-07 DIIS @DF-RKS iter 170: -2703.68079191421384 6.89852e-09 1.30825e-07 DIIS @DF-RKS iter 171: -2703.68079190571780 8.49604e-09 1.28963e-07 DIIS @DF-RKS iter 172: -2703.68079188707861 1.86392e-08 1.31067e-07 DIIS @DF-RKS iter 173: -2703.68079186940349 1.76751e-08 1.49644e-07 DIIS @DF-RKS iter 174: -2703.68079210803808 -2.38635e-07 3.15992e-07 DIIS @DF-RKS iter 175: -2703.68079198755004 1.20488e-07 1.70101e-07 DIIS @DF-RKS iter 176: -2703.68079193494805 5.26020e-08 1.68545e-07 DIIS @DF-RKS iter 177: -2703.68079191662264 1.83254e-08 1.78201e-07 DIIS @DF-RKS iter 178: -2703.68079194322354 -2.66009e-08 1.76087e-07 DIIS @DF-RKS iter 179: -2703.68079195618793 -1.29644e-08 1.81289e-07 DIIS @DF-RKS iter 180: -2703.68079198886971 -3.26818e-08 2.16315e-07 DIIS @DF-RKS iter 181: -2703.68079195753762 3.13321e-08 1.88494e-07 DIIS @DF-RKS iter 182: -2703.68079201474347 -5.72059e-08 2.85816e-07 DIIS @DF-RKS iter 183: -2703.68079200843158 6.31189e-09 2.78538e-07 DIIS @DF-RKS iter 184: -2703.68079201308001 -4.64843e-09 2.84070e-07 DIIS @DF-RKS iter 185: -2703.68079185755596 1.55524e-07 2.17932e-07 DIIS @DF-RKS iter 186: -2703.68079169879366 1.58762e-07 3.80985e-07 DIIS @DF-RKS iter 187: -2703.68079192006644 -2.21273e-07 1.16121e-07 DIIS @DF-RKS iter 188: -2703.68079196174631 -4.16799e-08 1.18283e-07 DIIS @DF-RKS iter 189: -2703.68079197272618 -1.09799e-08 1.28107e-07 DIIS @DF-RKS iter 190: -2703.68079187638432 9.63419e-08 1.41396e-07 DIIS @DF-RKS iter 191: -2703.68079198137912 -1.04995e-07 1.23655e-07 DIIS @DF-RKS iter 192: -2703.68079187788862 1.03490e-07 1.29859e-07 DIIS @DF-RKS iter 193: -2703.68079182421570 5.36729e-08 1.93270e-07 DIIS @DF-RKS iter 194: -2703.68079189380569 -6.95900e-08 1.26046e-07 DIIS @DF-RKS iter 195: -2703.68079185565784 3.81478e-08 1.61045e-07 DIIS @DF-RKS iter 196: -2703.68079182301017 3.26477e-08 2.04194e-07 DIIS @DF-RKS iter 197: -2703.68079175030198 7.27082e-08 3.05041e-07 DIIS @DF-RKS iter 198: -2703.68079191084553 -1.60544e-07 9.09099e-08 DIIS @DF-RKS iter 199: -2703.68079190398339 6.86214e-09 9.11110e-08 DIIS @DF-RKS iter 200: -2703.68079191245261 -8.46921e-09 8.62382e-08 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176165} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 29 September 2024 03:18AM Process ID: 618 Host: openff-qca-qm-jw-phos-dc7495cbc-ppjtp PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.64720627590878, -9.063371646739464, -0.18387007998905178, -6.238599928122065, -8.621883380435941, 0.6696418804073991, -4.469087974019491, -10.458458946000317, 0.5526290094082027, -2.124131864137818, -9.879390548528187, 1.4067042680149735, -1.2845056119477096, -7.7175398780643025, 2.39206290420257, -3.104159523939727, -5.922887035931806, 2.4967671062598464, -5.604236830260143, -6.2398923781312226, 1.6479863337316352, -6.994033224194305, -4.065775369493496, 1.9699833613649533, -5.3865506669602725, -2.4489587911044204, 3.0166026820943443, -3.0077825485131062, -3.4997369119904542, 3.412110607903331, -0.722537903033828, -2.1781768121999607, 4.399693452888255, 0.3024771601900692, -3.544375811387643, 5.569025626859309, 1.0067073294397162, -1.1978013970422396, 2.288582222347203, 2.72000770964525, -3.0327426235871227, 1.322723741209513, -0.22655359432488212, -0.5055023631390695, 0.7582547582604803, 2.2846112276935475, 1.0520268513327355, 3.6577002758822466, 4.1062496652416245, 0.126655816547025, 5.321032570544794, 6.952431182939351, 2.0605923406361253, 5.731955680446825, 8.703433466208786, 0.13978273710062614, 7.024267193454874, 6.004269097256535, 4.25426509608713, 7.388905687162497, 7.6062161559458, 2.7842247637803323, 2.9820194583659605, 3.125401911417937, 2.3921301152875363, 2.3110572377381904, -0.0525050776797722, 2.154653635022499, 5.0549799077831885, -1.7408646363234228, 3.91830171255552, 3.4988190925372704, -3.896462123102347, 4.6748918563476085, 4.945101055812428, -6.253547317154269, 6.1355690584920834, 3.408473835411141, -8.329215216307881, 3.72963602901733, 3.545901123159406, -11.420706549860665, 3.3673307661858036, 3.9084921741091336, -11.306969833479586, 0.2333031913386772, 4.502606581292991, -10.426001867309166, -0.4367252213111468, 6.940867415951178, -12.786165445254815, 3.6061627143495736, 1.4202021523772779, -12.411299082079372, 4.6356874585474275, 6.268174643312237, -5.454911791563916, 6.451821560794231, 0.6853052672593936, -7.127236504935537, 8.320242960227542, 4.989328768000732, 0.5822652407505748, 3.0356993378415105, 6.803928876801678, -1.5682361198224457, -0.08636864245622086, 5.764958782525078, -9.133570273817444, -10.869346328222768, -0.5370986976872651, -9.969595010328812, -7.71708619217845, 0.11935612340036197, -0.7424340664754769, -11.404721269725227, 1.2695545134312145, -5.830310303772693, -0.5130903358323952, 3.5254202062254256, 1.8221407347270673, -4.6311404744183955, 1.2343943055073217, -2.3567260443906735, 2.9840954587512405, 1.7521345003744262, -0.6265014702795128, 5.578615322602646, 2.9551930330984737, -10.464061986251863, -2.5105812806969734, 7.0634526012146726, -11.622263381933562, 0.3961438947814115, 8.422561195425097, -8.480975429976937, 0.2129175562080522, 7.2716567159638945], 'id': 122268029, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpcmyi1l4z_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-ppjtp *** at Sun Sep 29 03:18:24 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.647206275909 -9.063371646739 -0.183870079989 14.003074004430 C -6.238599928122 -8.621883380436 0.669641880407 12.000000000000 N -4.469087974019 -10.458458946000 0.552629009408 14.003074004430 C -2.124131864138 -9.879390548528 1.406704268015 12.000000000000 N -1.284505611948 -7.717539878064 2.392062904203 14.003074004430 C -3.104159523940 -5.922887035932 2.496767106260 12.000000000000 C -5.604236830260 -6.239892378131 1.647986333732 12.000000000000 N -6.994033224194 -4.065775369493 1.969983361365 14.003074004430 C -5.386550666960 -2.448958791104 3.016602682094 12.000000000000 N -3.007782548513 -3.499736911990 3.412110607903 14.003074004430 C -0.722537903034 -2.178176812200 4.399693452888 12.000000000000 H 0.302477160190 -3.544375811388 5.569025626859 1.007825032230 C 1.006707329440 -1.197801397042 2.288582222347 12.000000000000 O 2.720007709645 -3.032742623587 1.322723741210 15.994914619570 H -0.226553594325 -0.505502363139 0.758254758260 1.007825032230 C 2.284611227694 1.052026851333 3.657700275882 12.000000000000 O 4.106249665242 0.126655816547 5.321032570545 15.994914619570 P 6.952431182939 2.060592340636 5.731955680447 30.973761998420 O 8.703433466209 0.139782737101 7.024267193455 15.994914619570 O 6.004269097257 4.254265096087 7.388905687162 15.994914619570 O 7.606216155946 2.784224763780 2.982019458366 15.994914619570 H 3.125401911418 2.392130115288 2.311057237738 1.007825032230 C -0.052505077680 2.154653635022 5.054979907783 12.000000000000 C -1.740864636323 3.918301712556 3.498819092537 12.000000000000 O -3.896462123102 4.674891856348 4.945101055812 15.994914619570 P -6.253547317154 6.135569058492 3.408473835411 30.973761998420 O -8.329215216308 3.729636029017 3.545901123159 15.994914619570 P -11.420706549861 3.367330766186 3.908492174109 30.973761998420 O -11.306969833480 0.233303191339 4.502606581293 15.994914619570 C -10.426001867309 -0.436725221311 6.940867415951 12.000000000000 O -12.786165445255 3.606162714350 1.420202152377 15.994914619570 O -12.411299082079 4.635687458547 6.268174643312 15.994914619570 O -5.454911791564 6.451821560794 0.685305267259 15.994914619570 O -7.127236504936 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-30 01:22 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	225	69	0	24	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19645	99	57	111	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 47 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175790, 137175791, 137175795, 137175804, 137175805, 137175807, 137175814, 137175821, 137175823, 137175827, 137175830, 137175835, 137175836, 137175837, 137175839, 137175840, 137176020, 137176023, 137176026, 137176028, 137176047, 137176052, 137176055, 137176057, 137176058, 137176060, 137176061, 137176063, 137176067, 137176071, 137176072, 137176076, 137176077, 137176079, 137176082, 137176125, 137176131, 137176134, 137176137, 137176138, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150, 137176153} ------------------------------------- ------------------------------------- count : 13 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175510, 137175764, 137190303, 137230744, 137868191, 138112638, 138261902, 138306029, 138306030, 138329292, 138334340, 138334756, 138411498} ------------------------------------- ------------------------------------- count : 6 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176044, 137176109, 137176083, 137176085, 137176089, 137176090} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 29 September 2024 11:24PM Process ID: 5838 Host: openff-qca-qm-jw-phos-dc7495cbc-9hbr2 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 31, 1.0], [0, 32, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 33, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 34, 1.0], [9, 10, 1.0], [10, 30, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 35, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 36, 1.0], [18, 19, 1.0], [18, 29, 1.0], [18, 30, 1.0], [19, 20, 1.0], [19, 37, 1.0], [19, 38, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 27, 1.0], [21, 28, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 25, 1.0], [23, 26, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [43.16006996836899, 24.127763080880047, 34.1676583263261, 45.77474410015798, 24.513712621774754, 34.386763812290475, 47.331794993122806, 22.68481714205918, 33.56096235367286, 49.84833404461477, 23.07812968224027, 33.87867523355551, 51.041023465414206, 25.04735223744796, 34.89004097937103, 49.44514052748784, 26.901601643594812, 35.694951097078466, 46.76176260465179, 26.70790670003382, 35.485089807958744, 45.648575824833664, 28.87791002338696, 36.406944175705505, 47.704177436936796, 30.22006047726965, 37.114179040827146, 50.02989024117943, 29.18097701128628, 36.75817723963924, -38.59104186185507, -2.0699490785147834, -7.251988558571582, -36.95352974908715, -2.252288481017407, -6.016759916944364, -39.20596236661085, 0.029904543291496662, -8.939113438640787, -40.41785189411383, -0.21720708936656347, -6.467355700214336, -38.06392461778593, 1.727940753285582, -9.168742277578284, -40.75043435323097, -1.0346764808114604, -11.119250647174274, -43.1585235307822, 0.05795414706706289, -11.182571074759835, -39.7283520036526, -0.6860991196596202, -12.897021933578234, -40.679737161101855, -3.939437931768169, -10.610085991437506, -38.95973820596103, -5.378887742074807, -12.441761557861788, -39.628208762662716, -5.003998741556036, -15.00381220036285, -41.58958885518185, -7.076050401871608, -16.378930778063015, -44.351564293106875, -6.218986165612317, -15.235724805203875, -46.25764990566837, -3.860707573674868, -16.23240572974843, -46.07440013415948, -4.212714334456536, -19.298981390356868, -44.9817854140037, -1.3861646561109553, -15.491244745945808, -48.88442707750254, -4.433010499397173, -15.345428026817057, -40.98295749216237, -9.665154929598335, -15.38365339056973, -41.49170355436342, -6.414932285300604, -19.16264130959085, -42.58906825010104, -4.71072541338469, -10.59021738512588, -39.53420664266847, -4.344740889049604, -8.088765821201905, 42.72902630627404, 23.011706338778538, 32.66898957517022, 42.20480342952177, 25.79185513389385, 34.16844600192682, 51.04731753793, 21.545876799076545, 33.18957774427034, 47.506476280786195, 32.09167645974427, 37.947807505121546, -44.3476083439795, -4.846262491260748, -19.712661391088353, -43.98796968389651, -0.5078596519654314, -12.82348261348863, -38.9603287944758, -7.393322272317911, -11.965776756447879, -37.02496223828967, -4.6509315521059404, -12.198985880830682], 'id': 123421530, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]', 'molecular_formula': 'C10H12N5O10P2', 'molecule_hash': 'a450a14ab835b14f653638a188f9b27f7e71d1f5'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C10H12N5O10P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmp18sf1i76_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-9hbr2 *** at Sun Sep 29 23:24:07 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 30, 32-39 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25-29, 31 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 43.160069968369 24.127763080880 34.167658326326 14.003074004430 C 45.774744100158 24.513712621775 34.386763812290 12.000000000000 N 47.331794993123 22.684817142059 33.560962353673 14.003074004430 C 49.848334044615 23.078129682240 33.878675233556 12.000000000000 N 51.041023465414 25.047352237448 34.890040979371 14.003074004430 C 49.445140527488 26.901601643595 35.694951097078 12.000000000000 C 46.761762604652 26.707906700034 35.485089807959 12.000000000000 N 45.648575824834 28.877910023387 36.406944175706 14.003074004430 C 47.704177436937 30.220060477270 37.114179040827 12.000000000000 N 50.029890241179 29.180977011286 36.758177239639 14.003074004430 C -38.591041861855 -2.069949078515 -7.251988558572 12.000000000000 H -36.953529749087 -2.252288481017 -6.016759916944 1.007825032230 C -39.205962366611 0.029904543291 -8.939113438641 12.000000000000 O -40.417851894114 -0.217207089367 -6.467355700214 15.994914619570 H -38.063924617786 1.727940753286 -9.168742277578 1.007825032230 C -40.750434353231 -1.034676480811 -11.119250647174 12.000000000000 O -43.158523530782 0.057954147067 -11.182571074760 15.994914619570 H -39.728352003653 -0.686099119660 -12.897021933578 1.007825032230 C -40.679737161102 -3.939437931768 -10.610085991438 12.000000000000 C -38.959738205961 -5.378887742075 -12.441761557862 12.000000000000 O -39.628208762663 -5.003998741556 -15.003812200363 15.994914619570 P -41.589588855182 -7.076050401872 -16.378930778063 30.973761998420 O -44.351564293107 -6.218986165612 -15.235724805204 15.994914619570 P -46.257649905668 -3.860707573675 -16.232405729748 30.973761998420 O -46.074400134159 -4.212714334457 -19.298981390357 15.994914619570 O -44.981785414004 -1.386164656111 -15.491244745946 15.994914619570 O -48.884427077503 -4.433010499397 -15.345428026817 15.994914619570 O -40.982957492162 -9.665154929598 -15.383653390570 15.994914619570 O -41.491703554363 -6.414932285301 -19.162641309591 15.994914619570 H -42.589068250101 -4.710725413385 -10.590217385126 1.007825032230 O -39.534206642668 -4.344740889050 -8.088765821202 15.994914619570 H 42.729026306274 23.011706338779 32.668989575170 1.007825032230 H 42.204803429522 25.791855133894 34.168446001927 1.007825032230 H 51.047317537930 21.545876799077 33.189577744270 1.007825032230 H 47.506476280786 32.091676459744 37.947807505122 1.007825032230 H -44.347608343980 -4.846262491261 -19.712661391088 1.007825032230 H -43.987969683897 -0.507859651965 -12.823482613489 1.007825032230 H -38.960328794476 -7.393322272318 -11.965776756448 1.007825032230 H -37.024962238290 -4.650931552106 -12.198985880831 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00097 B = 0.00006 C = 0.00005 [cm^-1] Rotational constants: A = 29.06229 B = 1.65411 C = 1.56826 [MHz] Nuclear repulsion = 2307.505672621650774 Charge = -3 Multiplicity = 1 Electrons = 220 Nalpha = 110 Nbeta = 110 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 190 Number of basis functions: 410 Number of Cartesian functions: 437 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 812362 Total Blocks = 6002 Max Points = 256 Max Functions = 233 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 18, 30, 32-39 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 21, 23, 25-29, 31 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 1.512 GiB; user supplied 20.705 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 21201 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 52.4283 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 773 Number of basis functions: 2377 Number of Cartesian functions: 2835 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 3.295 [GiB]. Minimum eigenvalue in the overlap matrix is 1.4862509368E-03. Reciprocal condition number of the overlap matrix is 2.2115700756E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 410 410 ------------------------- Total 410 410 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2096.73681513276370 -2.09674e+03 0.00000e+00 @DF-RKS iter 1: -2095.56460670708111 1.17221e+00 4.95390e-03 DIIS/ADIIS @DF-RKS iter 2: -2093.61782508986289 1.94678e+00 7.33386e-03 DIIS/ADIIS @DF-RKS iter 3: -2097.43726056603282 -3.81944e+00 1.03153e-03 DIIS/ADIIS @DF-RKS iter 4: -2097.50708173050862 -6.98212e-02 3.78714e-04 DIIS/ADIIS @DF-RKS iter 5: -2097.51528282079335 -8.20109e-03 1.41473e-04 DIIS/ADIIS @DF-RKS iter 6: -2097.51664650760631 -1.36369e-03 4.30642e-05 DIIS @DF-RKS iter 7: -2097.51677157306449 -1.25065e-04 1.79912e-05 DIIS @DF-RKS iter 8: -2097.51679623226664 -2.46592e-05 4.29765e-06 DIIS @DF-RKS iter 9: -2097.51679755677787 -1.32451e-06 1.48405e-06 DIIS @DF-RKS iter 10: -2097.51679769215798 -1.35380e-07 5.97232e-07 DIIS @DF-RKS iter 11: -2097.51679771632735 -2.41694e-08 1.78161e-07 DIIS @DF-RKS iter 12: -2097.51679771840872 -2.08138e-09 5.50992e-08 DIIS @DF-RKS iter 13: -2097.51679771862700 -2.18279e-10 2.00319e-08 DIIS @DF-RKS iter 14: -2097.51679771865929 -3.22871e-11 7.22499e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 219.9997814102 ; deviation = -2.186e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -76.957484 2A -76.947986 3A -18.945841 4A -18.944384 5A -18.884011 6A -18.863929 7A -18.858435 8A -18.847138 9A -18.812966 10A -18.806687 11A -18.800861 12A -18.790542 13A -14.183065 14A -14.149824 15A -14.144488 16A -14.128037 17A -14.119736 18A -10.102214 19A -10.099481 20A -10.076600 21A -10.056605 22A -10.053954 23A -10.046776 24A -10.028708 25A -10.020487 26A -10.017096 27A -10.007260 28A -6.392247 29A -6.381533 30A -4.560959 31A -4.559657 32A -4.557316 33A -4.550811 34A -4.548608 35A -4.546670 36A -0.895723 37A -0.815998 38A -0.814546 39A -0.799204 40A -0.781566 41A -0.767630 42A -0.762083 43A -0.751736 44A -0.721967 45A -0.693907 46A -0.685062 47A -0.668390 48A -0.656283 49A -0.642993 50A -0.641235 51A -0.564730 52A -0.550073 53A -0.504320 54A -0.466809 55A -0.451336 56A -0.440458 57A -0.397131 58A -0.392436 59A -0.374114 60A -0.372956 61A -0.337261 62A -0.331508 63A -0.325544 64A -0.310777 65A -0.292563 66A -0.284046 67A -0.277875 68A -0.262572 69A -0.261170 70A -0.253852 71A -0.252929 72A -0.244475 73A -0.221246 74A -0.217917 75A -0.206113 76A -0.203398 77A -0.199896 78A -0.184871 79A -0.176569 80A -0.174682 81A -0.159369 82A -0.153403 83A -0.149359 84A -0.145539 85A -0.124972 86A -0.122823 87A -0.115034 88A -0.111666 89A -0.111083 90A -0.104858 91A -0.095927 92A -0.079021 93A -0.077767 94A -0.075439 95A -0.072554 96A -0.069493 97A -0.060682 98A -0.057691 99A -0.051770 100A -0.046543 101A -0.041438 102A -0.037823 103A -0.028326 104A -0.021856 105A -0.019399 106A -0.014141 107A -0.004010 108A 0.004239 109A 0.011111 110A 0.025039 Virtual: 111A 0.155949 112A 0.181671 113A 0.231351 114A 0.244495 115A 0.271335 116A 0.282505 117A 0.300273 118A 0.308727 119A 0.314493 120A 0.316014 121A 0.318089 122A 0.327007 123A 0.339596 124A 0.341064 125A 0.344438 126A 0.352663 127A 0.356321 128A 0.361788 129A 0.373144 130A 0.374280 131A 0.381458 132A 0.387637 133A 0.387861 134A 0.398597 135A 0.400801 136A 0.411866 137A 0.420762 138A 0.427983 139A 0.428624 140A 0.429143 141A 0.439435 142A 0.449240 143A 0.449545 144A 0.450485 145A 0.458462 146A 0.458923 147A 0.465560 148A 0.468161 149A 0.472678 150A 0.482676 151A 0.485793 152A 0.494586 153A 0.501536 154A 0.503487 155A 0.507980 156A 0.520016 157A 0.530460 158A 0.530621 159A 0.535432 160A 0.538975 161A 0.553126 162A 0.562279 163A 0.564199 164A 0.569739 165A 0.572024 166A 0.572804 167A 0.576840 168A 0.578992 169A 0.579140 170A 0.598455 171A 0.600321 172A 0.602081 173A 0.607347 174A 0.611749 175A 0.613110 176A 0.621693 177A 0.625197 178A 0.637740 179A 0.640600 180A 0.649163 181A 0.656453 182A 0.668637 183A 0.679178 184A 0.688444 185A 0.694074 186A 0.709939 187A 0.715675 188A 0.718679 189A 0.727164 190A 0.735296 191A 0.741594 192A 0.746578 193A 0.749108 194A 0.771255 195A 0.772529 196A 0.780759 197A 0.781896 198A 0.795358 199A 0.795390 200A 0.810024 201A 0.817000 202A 0.826477 203A 0.829490 204A 0.839548 205A 0.840858 206A 0.846528 207A 0.848314 208A 0.862755 209A 0.867676 210A 0.878482 211A 0.878519 212A 0.889889 213A 0.895920 214A 0.897704 215A 0.913812 216A 0.917831 217A 0.925796 218A 0.930328 219A 0.938413 220A 0.957894 221A 0.968037 222A 0.969143 223A 0.994543 224A 1.006974 225A 1.007935 226A 1.019029 227A 1.022462 228A 1.030961 229A 1.044660 230A 1.046094 231A 1.051693 232A 1.057664 233A 1.060524 234A 1.067552 235A 1.082723 236A 1.089429 237A 1.090223 238A 1.097879 239A 1.101746 240A 1.113524 241A 1.127109 242A 1.130363 243A 1.132649 244A 1.135312 245A 1.141321 246A 1.146647 247A 1.153872 248A 1.164325 249A 1.186693 250A 1.205423 251A 1.213880 252A 1.214124 253A 1.219132 254A 1.226286 255A 1.231801 256A 1.235853 257A 1.243232 258A 1.257107 259A 1.271182 260A 1.283819 261A 1.287301 262A 1.301167 263A 1.314751 264A 1.322478 265A 1.334375 266A 1.349227 267A 1.359053 268A 1.362214 269A 1.369893 270A 1.375191 271A 1.409079 272A 1.411065 273A 1.411731 274A 1.421798 275A 1.439560 276A 1.444312 277A 1.447041 278A 1.457768 279A 1.468043 280A 1.490661 281A 1.499561 282A 1.499938 283A 1.539582 284A 1.547504 285A 1.592067 286A 1.593008 287A 1.613570 288A 1.616708 289A 1.649104 290A 1.670315 291A 1.674209 292A 1.686190 293A 1.701865 294A 1.720412 295A 1.730280 296A 1.750800 297A 1.751542 298A 1.758977 299A 1.797838 300A 1.800051 301A 1.805133 302A 1.819477 303A 1.835340 304A 1.851574 305A 1.859585 306A 1.868638 307A 1.883710 308A 1.896673 309A 1.899045 310A 1.922586 311A 1.927837 312A 1.935963 313A 1.944300 314A 1.946446 315A 1.981232 316A 1.988303 317A 1.999258 318A 2.006767 319A 2.020124 320A 2.024745 321A 2.025325 322A 2.043335 323A 2.046241 324A 2.048267 325A 2.053850 326A 2.065044 327A 2.067510 328A 2.080284 329A 2.081315 330A 2.086433 331A 2.090124 332A 2.105293 333A 2.105990 334A 2.118647 335A 2.121668 336A 2.124687 337A 2.126668 338A 2.133289 339A 2.140600 340A 2.141794 341A 2.146218 342A 2.154665 343A 2.157825 344A 2.160802 345A 2.177968 346A 2.185007 347A 2.192972 348A 2.197463 349A 2.207536 350A 2.218001 351A 2.242591 352A 2.251916 353A 2.269437 354A 2.270733 355A 2.271021 356A 2.298005 357A 2.303866 358A 2.311192 359A 2.336062 360A 2.356264 361A 2.357083 362A 2.361742 363A 2.367122 364A 2.376060 365A 2.377603 366A 2.386227 367A 2.387104 368A 2.408349 369A 2.415942 370A 2.419143 371A 2.436653 372A 2.437021 373A 2.450012 374A 2.486223 375A 2.498805 376A 2.524112 377A 2.541553 378A 2.556248 379A 2.565586 380A 2.579427 381A 2.589051 382A 2.602588 383A 2.624209 384A 2.625182 385A 2.634381 386A 2.643446 387A 2.669585 388A 2.677554 389A 2.685059 390A 2.689828 391A 2.704463 392A 2.729888 393A 2.731366 394A 2.745671 395A 2.765223 396A 2.770183 397A 2.793906 398A 2.831984 399A 2.847010 400A 2.868205 401A 2.875477 402A 2.888811 403A 2.893170 404A 2.902417 405A 2.908390 406A 2.925607 407A 2.984753 408A 3.035932 409A 3.054074 410A 3.366601 Final Occupation by Irrep: A DOCC [ 110 ] NA [ 110 ] NB [ 110 ] @DF-RKS Final Energy: -2097.51679771865929 => Energetics <= Nuclear Repulsion Energy = 2307.5056726216507741 One-Electron Energy = -7525.6715865324285915 Two-Electron Energy = 3303.6623836254780144 DFT Exchange-Correlation Energy = -182.9318850042585609 Empirical Dispersion Energy = -0.0813824291007330 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -2097.5167977186592907 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF 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 : 3022.8274959 -2983.3587819 39.4687141 Dipole Y : -1221.0994761 1203.9604764 -17.1389997 Dipole Z : -421.9074429 415.8209316 -6.0865112 Magnitude : 43.4576843 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -429385.5538848 422926.1491625 -6459.4047223 Quadrupole XY : -112650.9897437 110937.9941711 -1712.9955727 Quadrupole XZ : -204717.1173406 201632.5400670 -3084.5772737 Quadrupole YY : -51837.6641069 50915.1088677 -922.5552392 Quadrupole YZ : -73671.7697635 72554.6720127 -1117.0977508 Quadrupole ZZ : -116941.4862605 115028.0994309 -1913.3868296 Traceless XX : -229997.3191341 226636.3633421 -3360.9557919 Traceless YY : 147550.5706438 -145374.6769527 2175.8936912 Traceless ZZ : 82446.7484902 -81261.6863895 1185.0621008 ------------------------------------------------------------------------------------ Mayer Bond Indices: Irrep: 1 Size: 39 x 39 1 2 3 4 5 1 0.00000000000000 1.07658902567851 0.01460967191781 0.00524048585263 0.01758116945256 2 1.07658902567851 0.00000000000000 1.52513274252986 -0.02482208258653 0.02970502565216 3 0.01460967191781 1.52513274252986 0.00000000000000 1.46125298578125 0.03596598466330 4 0.00524048585263 -0.02482208258653 1.46125298578125 0.00000000000000 1.63668928533028 5 0.01758116945256 0.02970502565216 0.03596598466330 1.63668928533028 0.00000000000000 6 0.01531688563077 0.03314451569247 0.00688952254068 -0.02709341114921 1.37736527304679 7 0.02836648690787 1.33233029718437 0.03275162585163 0.05879572975920 0.03315189071025 8 0.00008267853980 0.02186768544940 0.01836573726426 0.01761414611233 0.00445058213415 9 0.00929355323773 0.04831476185365 0.01456404588169 0.02642413358672 0.01976087819934 10 0.00110653899270 0.00618327234482 0.01536783580504 0.02512938805982 0.00940805902787 11 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 12 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 13 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 14 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 15 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 16 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 17 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 18 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 19 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 20 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 21 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 22 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 23 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 24 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 25 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 26 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 27 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 28 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 29 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 30 -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 31 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 32 0.84055068766496 0.00042912645708 0.01823448253134 0.00097451943478 0.00085244800203 33 0.83007870473251 -0.00996409272685 0.00729446610229 0.00220172744263 0.00061585265568 34 0.00119618838426 0.00768149191839 -0.02106431575794 0.93144419685093 -0.01967117003789 35 -0.00002737157683 0.00187522427052 0.00034032993211 -0.00033096505558 0.00189634930203 36 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 37 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 38 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 39 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 6 7 8 9 10 1 0.01531688563077 0.02836648690787 0.00008267853980 0.00929355323773 0.00110653899270 2 0.03314451569247 1.33233029718437 0.02186768544940 0.04831476185365 0.00618327234482 3 0.00688952254068 0.03275162585163 0.01836573726426 0.01456404588169 0.01536783580504 4 -0.02709341114921 0.05879572975920 0.01761414611233 0.02642413358672 0.02512938805982 5 1.37736527304679 0.03315189071025 0.00445058213415 0.01976087819934 0.00940805902787 6 0.00000000000000 1.21588439074375 0.01335648775805 -0.03407908130351 1.47099664041191 7 1.21588439074375 0.00000000000000 1.37900702463990 -0.04056460378118 -0.00360548435739 8 0.01335648775805 1.37900702463990 0.00000000000000 1.57360051124406 0.06363468029936 9 -0.03407908130351 -0.04056460378118 1.57360051124406 0.00000000000000 1.51790135379420 10 1.47099664041191 -0.00360548435739 0.06363468029936 1.51790135379420 0.00000000000000 11 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 12 -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 13 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 14 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 15 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 16 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 17 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 18 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 19 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 20 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 21 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 22 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 23 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 24 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 25 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 26 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 27 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 28 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 29 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 30 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 31 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 32 0.00162489483059 0.01006679160768 0.00019183073884 0.00054091582197 0.00074712433209 33 0.00010135703581 0.00197811688452 0.02038985268162 0.00204835549159 0.00011442697306 34 0.00952890140492 -0.00033279179236 0.00037030231376 0.00006908622121 0.00132010552210 35 0.00873987959081 0.00864206479333 -0.01461871836811 0.93042913995341 -0.01357118273584 36 -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 37 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 38 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 39 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 11 12 13 14 15 1 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 3 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 4 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 5 -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 6 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 7 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 8 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 9 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 10 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 11 0.00000000000000 0.90929850160375 0.99359267566025 0.98882722882441 -0.01195916310482 12 0.90929850160375 0.00000000000000 -0.00781394337911 0.00106830455829 0.00027969650224 13 0.99359267566025 -0.00781394337911 0.00000000000000 0.92541875700230 0.90735637758790 14 0.98882722882441 0.00106830455829 0.92541875700230 0.00000000000000 0.00020878923210 15 -0.01195916310482 0.00027969650224 0.90735637758790 0.00020878923210 0.00000000000000 16 -0.03626525179657 -0.00003626513079 0.97821481543362 0.01769770436079 -0.01005881593215 17 0.00979269182045 0.00071928849955 -0.01856031806040 0.00543596019337 -0.00075608260459 18 0.00008078763708 -0.00008451896902 -0.00914231741359 0.00854431084130 -0.00030144034024 19 -0.00898289893167 0.00897850671691 0.00087471351400 0.00009832727233 0.00727866120464 20 0.00187854079578 -0.00039244325930 0.00237917339220 0.00310404681518 0.00052051129338 21 0.00252992763975 0.00007287464949 0.00076874966703 0.00044880668117 0.00004534371843 22 -0.00009685788467 0.00002485969197 0.00013341384996 0.00000533151572 -0.00000808985564 23 0.00016059450482 0.00006779816714 -0.00001190472626 -0.00000281684598 -0.00000568809127 24 0.00002445918770 0.00001461313474 0.00013480738974 0.00009565692583 0.00000738614565 25 0.00008428025777 0.00000857496509 -0.00005644208465 0.00002413136911 -0.00002389482304 26 0.00035336478817 0.00000954068798 0.00031200398115 0.00031601300165 -0.00010754376987 27 0.00001062730131 -0.00000571947581 0.00003026449063 0.00000684457330 0.00000437950991 28 -0.00007731619479 -0.00001617558912 -0.00007467796484 0.00003956575195 -0.00000044674652 29 0.00056891518257 -0.00000725226765 0.00008688216982 0.00003703425261 0.00000085839736 30 0.00352127100758 0.00203784622152 0.00170312617320 -0.00005760841356 0.00035155898994 31 1.14903756317996 -0.01101929697855 0.00837738454486 0.02120676971338 0.00403671206701 32 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 33 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 34 -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 35 -0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 36 -0.00000318070705 0.00000049769015 0.00003552217569 0.00000386273386 0.00000260992572 37 0.00131885947170 0.00023232005273 0.00241725537105 -0.00113504821273 -0.00007689230656 38 0.00012858914163 -0.00003405333718 0.00083023465943 0.00015632971599 0.00020378078769 39 0.00233078254024 -0.00000279272246 -0.00035884276395 0.00038509095957 0.00002854699194 16 17 18 19 20 1 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 3 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 4 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 5 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 6 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 7 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 8 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 9 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 10 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 11 -0.03626525179657 0.00979269182045 0.00008078763708 -0.00898289893167 0.00187854079578 12 -0.00003626513079 0.00071928849955 -0.00008451896902 0.00897850671691 -0.00039244325930 13 0.97821481543362 -0.01856031806040 -0.00914231741359 0.00087471351400 0.00237917339220 14 0.01769770436079 0.00543596019337 0.00854431084130 0.00009832727233 0.00310404681518 15 -0.01005881593215 -0.00075608260459 -0.00030144034024 0.00727866120464 0.00052051129338 16 0.00000000000000 1.14847366117972 0.88289519854049 0.95078203942488 0.00520709194304 17 1.14847366117972 0.00000000000000 -0.00315551340895 0.02565837342696 0.01000004499900 18 0.88289519854049 -0.00315551340895 0.00000000000000 -0.02245152914403 0.00921163414041 19 0.95078203942488 0.02565837342696 -0.02245152914403 0.00000000000000 0.98853956638874 20 0.00520709194304 0.01000004499900 0.00921163414041 0.98853956638874 0.00000000000000 21 -0.00704806803433 -0.00001413062271 0.01139453787302 0.01017329872672 1.01400310914275 22 -0.00013182431957 -0.00006561980602 0.00054897758640 0.00011682856895 0.02150501257077 23 0.00087348313313 0.00016835208197 0.00007836865980 0.00466768939066 0.00095878926011 24 0.00097732017440 0.00949759841666 0.00005242387207 0.00086655183323 -0.00086900830633 25 0.00099690430011 0.00171819812045 0.00019056790219 -0.00094126172126 0.00074418544709 26 0.01277280710197 -0.01191802871272 0.00120703045957 0.00293347726289 0.00021528389937 27 0.00018901743182 0.00076279062778 0.00034734948394 -0.00010050573824 0.00027409135052 28 0.00010187662927 0.00004053120427 0.00092367927053 -0.00299928438261 0.02183739490377 29 0.00028584398090 0.00002702641642 -0.00009613116714 -0.00113321456494 0.01279788512809 30 -0.02243600093077 -0.00100451495216 0.00027657099152 0.88989022446174 -0.01355909456605 31 0.00578920011083 0.00163163088295 0.00404221586501 0.84922478021016 0.01800555343041 32 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 33 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 34 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 35 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 36 0.00000187644729 0.00023464317848 0.00000044068828 -0.00005302819787 -0.00005037733015 37 0.00717665351618 0.54803370049983 0.00234717253327 -0.00112219326679 -0.00002725593552 38 0.00665889379462 0.00202324708270 0.00153395388051 -0.00447208691364 0.88625064005960 39 -0.00005177909332 -0.00021049072323 -0.00017117161771 -0.01364875128261 0.92653081553728 21 22 23 24 25 1 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 3 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 4 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 5 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 6 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 7 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 8 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 9 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 10 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 11 0.00252992763975 -0.00009685788467 0.00016059450482 0.00002445918770 0.00008428025777 12 0.00007287464949 0.00002485969197 0.00006779816714 0.00001461313474 0.00000857496509 13 0.00076874966703 0.00013341384996 -0.00001190472626 0.00013480738974 -0.00005644208465 14 0.00044880668117 0.00000533151572 -0.00000281684598 0.00009565692583 0.00002413136911 15 0.00004534371843 -0.00000808985564 -0.00000568809127 0.00000738614565 -0.00002389482304 16 -0.00704806803433 -0.00013182431957 0.00087348313313 0.00097732017440 0.00099690430011 17 -0.00001413062271 -0.00006561980602 0.00016835208197 0.00949759841666 0.00171819812045 18 0.01139453787302 0.00054897758640 0.00007836865980 0.00005242387207 0.00019056790219 19 0.01017329872672 0.00011682856895 0.00466768939066 0.00086655183323 -0.00094126172126 20 1.01400310914275 0.02150501257077 0.00095878926011 -0.00086900830633 0.00074418544709 21 0.00000000000000 0.82414765155177 0.00502556750779 -0.00062743291130 0.00001119979574 22 0.82414765155177 0.00000000000000 0.89411197443300 0.03668348439409 0.01550115690473 23 0.00502556750779 0.89411197443300 0.00000000000000 0.76534689617170 0.01001127497988 24 -0.00062743291130 0.03668348439409 0.76534689617170 0.00000000000000 1.03442655965210 25 0.00001119979574 0.01550115690473 0.01001127497988 1.03442655965210 0.00000000000000 26 0.00202599815336 0.00085475833000 0.01527710974255 1.48039552065181 0.00749375161279 27 0.00114144768190 0.00699626897777 0.00397350964143 1.78865397101287 0.00819007011043 28 0.02018176029584 1.72499233107443 0.00691114096504 0.00876367419109 0.00119204897107 29 0.00154749292933 1.58175589906603 0.02227590949206 0.00403314110496 -0.00332861564556 30 -0.00066768511547 0.00125073558611 0.00455196785431 0.00067708262938 0.00025711958903 31 0.00483924752387 0.00033252098678 0.00019455711178 -0.00007819304597 0.00002344115459 32 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 33 0.00000000000000 0.00000000000000 -0.00000000 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-30 12:07 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	225	69	0	24	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19701	135	18	108	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 48 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175790, 137175791, 137175795, 137175804, 137175805, 137175807, 137175814, 137175817, 137175821, 137175823, 137175827, 137175830, 137175835, 137175836, 137175837, 137175839, 137175840, 137176020, 137176023, 137176026, 137176028, 137176047, 137176052, 137176055, 137176057, 137176058, 137176060, 137176061, 137176063, 137176067, 137176071, 137176072, 137176076, 137176077, 137176079, 137176082, 137176125, 137176131, 137176134, 137176137, 137176138, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150, 137176153} ------------------------------------- ------------------------------------- count : 14 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175495, 137175673, 137175764, 137190303, 137230744, 137589884, 137706489, 137868191, 137937470, 138121478, 138252264, 138261902, 138430410, 138468944} ------------------------------------- ------------------------------------- count : 6 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176044, 137176109, 137176083, 137176085, 137176089, 137176090} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 29 September 2024 11:24PM Process ID: 5838 Host: openff-qca-qm-jw-phos-dc7495cbc-9hbr2 PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 31, 1.0], [0, 32, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 33, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 34, 1.0], [9, 10, 1.0], [10, 30, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 35, 1.0], [15, 16, 1.0], [15, 17, 1.0], [15, 18, 1.0], [16, 36, 1.0], [18, 19, 1.0], [18, 29, 1.0], [18, 30, 1.0], [19, 20, 1.0], [19, 37, 1.0], [19, 38, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 27, 1.0], [21, 28, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 25, 1.0], [23, 26, 2.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [43.16006996836899, 24.127763080880047, 34.1676583263261, 45.77474410015798, 24.513712621774754, 34.386763812290475, 47.331794993122806, 22.68481714205918, 33.56096235367286, 49.84833404461477, 23.07812968224027, 33.87867523355551, 51.041023465414206, 25.04735223744796, 34.89004097937103, 49.44514052748784, 26.901601643594812, 35.694951097078466, 46.76176260465179, 26.70790670003382, 35.485089807958744, 45.648575824833664, 28.87791002338696, 36.406944175705505, 47.704177436936796, 30.22006047726965, 37.114179040827146, 50.02989024117943, 29.18097701128628, 36.75817723963924, -38.59104186185507, -2.0699490785147834, -7.251988558571582, -36.95352974908715, -2.252288481017407, -6.016759916944364, -39.20596236661085, 0.029904543291496662, -8.939113438640787, -40.41785189411383, -0.21720708936656347, -6.467355700214336, -38.06392461778593, 1.727940753285582, -9.168742277578284, -40.75043435323097, -1.0346764808114604, -11.119250647174274, -43.1585235307822, 0.05795414706706289, -11.182571074759835, -39.7283520036526, -0.6860991196596202, -12.897021933578234, -40.679737161101855, -3.939437931768169, -10.610085991437506, -38.95973820596103, -5.378887742074807, -12.441761557861788, -39.628208762662716, -5.003998741556036, -15.00381220036285, -41.58958885518185, -7.076050401871608, -16.378930778063015, -44.351564293106875, -6.218986165612317, -15.235724805203875, -46.25764990566837, -3.860707573674868, -16.23240572974843, -46.07440013415948, -4.212714334456536, -19.298981390356868, -44.9817854140037, -1.3861646561109553, -15.491244745945808, -48.88442707750254, -4.433010499397173, -15.345428026817057, -40.98295749216237, -9.665154929598335, -15.38365339056973, -41.49170355436342, -6.414932285300604, -19.16264130959085, -42.58906825010104, -4.71072541338469, -10.59021738512588, -39.53420664266847, -4.344740889049604, -8.088765821201905, 42.72902630627404, 23.011706338778538, 32.66898957517022, 42.20480342952177, 25.79185513389385, 34.16844600192682, 51.04731753793, 21.545876799076545, 33.18957774427034, 47.506476280786195, 32.09167645974427, 37.947807505121546, -44.3476083439795, -4.846262491260748, -19.712661391088353, -43.98796968389651, -0.5078596519654314, -12.82348261348863, -38.9603287944758, -7.393322272317911, -11.965776756447879, -37.02496223828967, -4.6509315521059404, -12.198985880830682], 'id': 123421530, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]', 'molecular_formula': 'C10H12N5O10P2', 'molecule_hash': 'a450a14ab835b14f653638a188f9b27f7e71d1f5'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C10H12N5O10P2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmp18sf1i76_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-9hbr2 *** at Sun Sep 29 23:24:07 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 18, 30, 32-39 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 21, 23, 25-29, 31 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 43.160069968369 24.127763080880 34.167658326326 14.003074004430 C 45.774744100158 24.513712621775 34.386763812290 12.000000000000 N 47.331794993123 22.684817142059 33.560962353673 14.003074004430 C 49.848334044615 23.078129682240 33.878675233556 12.000000000000 N 51.041023465414 25.047352237448 34.890040979371 14.003074004430 C 49.445140527488 26.901601643595 35.694951097078 12.000000000000 C 46.761762604652 26.707906700034 35.485089807959 12.000000000000 N 45.648575824834 28.877910023387 36.406944175706 14.003074004430 C 47.704177436937 30.220060477270 37.114179040827 12.000000000000 N 50.029890241179 29.180977011286 36.758177239639 14.003074004430 C -38.591041861855 -2.069949078515 -7.251988558572 12.000000000000 H -36.953529749087 -2.252288481017 -6.016759916944 1.007825032230 C -39.205962366611 0.029904543291 -8.939113438641 12.000000000000 O -40.417851894114 -0.217207089367 -6.467355700214 15.994914619570 H -38.063924617786 1.727940753286 -9.168742277578 1.007825032230 C -40.750434353231 -1.034676480811 -11.119250647174 12.000000000000 O -43.158523530782 0.057954147067 -11.182571074760 15.994914619570 H -39.728352003653 -0.686099119660 -12.897021933578 1.007825032230 C -40.679737161102 -3.939437931768 -10.610085991438 12.000000000000 C -38.959738205961 -5.378887742075 -12.441761557862 12.000000000000 O -39.628208762663 -5.003998741556 -15.003812200363 15.994914619570 P -41.589588855182 -7.076050401872 -16.378930778063 30.973761998420 O -44.351564293107 -6.218986165612 -15.235724805204 15.994914619570 P -46.257649905668 -3.860707573675 -16.232405729748 30.973761998420 O -46.074400134159 -4.212714334457 -19.298981390357 15.994914619570 O -44.981785414004 -1.386164656111 -15.491244745946 15.994914619570 O -48.884427077503 -4.433010499397 -15.345428026817 15.994914619570 O -40.982957492162 -9.665154929598 -15.383653390570 15.994914619570 O -41.491703554363 -6.414932285301 -19.162641309591 15.994914619570 H -42.589068250101 -4.710725413385 -10.590217385126 1.007825032230 O -39.534206642668 -4.344740889050 -8.088765821202 15.994914619570 H 42.729026306274 23.011706338779 32.668989575170 1.007825032230 H 42.204803429522 25.791855133894 34.168446001927 1.007825032230 H 51.047317537930 21.545876799077 33.189577744270 1.007825032230 H 47.506476280786 32.091676459744 37.947807505122 1.007825032230 H -44.347608343980 -4.846262491261 -19.712661391088 1.007825032230 H -43.987969683897 -0.507859651965 -12.823482613489 1.007825032230 H -38.960328794476 -7.393322272318 -11.965776756448 1.007825032230 H -37.024962238290 -4.650931552106 -12.198985880831 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00097 B = 0.00006 C = 0.00005 [cm^-1] Rotational constants: A = 29.06229 B = 1.65411 C = 1.56826 [MHz] Nuclear repulsion = 2307.505672621650774 Charge = -3 Multiplicity = 1 Electrons = 220 Nalpha = 110 Nbeta = 110 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 190 Number of basis functions: 410 Number of Cartesian functions: 437 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 812362 Total Blocks = 6002 Max Points = 256 Max Functions = 233 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 18, 30, 32-39 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 21, 23, 25-29, 31 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 1.512 GiB; user supplied 20.705 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 21201 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 52.4283 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 773 Number of basis functions: 2377 Number of Cartesian functions: 2835 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 3.295 [GiB]. Minimum eigenvalue in the overlap matrix is 1.4862509368E-03. Reciprocal condition number of the overlap matrix is 2.2115700756E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 410 410 ------------------------- Total 410 410 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2096.73681513276370 -2.09674e+03 0.00000e+00 @DF-RKS iter 1: -2095.56460670708111 1.17221e+00 4.95390e-03 DIIS/ADIIS @DF-RKS iter 2: -2093.61782508986289 1.94678e+00 7.33386e-03 DIIS/ADIIS @DF-RKS iter 3: -2097.43726056603282 -3.81944e+00 1.03153e-03 DIIS/ADIIS @DF-RKS iter 4: -2097.50708173050862 -6.98212e-02 3.78714e-04 DIIS/ADIIS @DF-RKS iter 5: -2097.51528282079335 -8.20109e-03 1.41473e-04 DIIS/ADIIS @DF-RKS iter 6: -2097.51664650760631 -1.36369e-03 4.30642e-05 DIIS @DF-RKS iter 7: -2097.51677157306449 -1.25065e-04 1.79912e-05 DIIS @DF-RKS iter 8: -2097.51679623226664 -2.46592e-05 4.29765e-06 DIIS @DF-RKS iter 9: -2097.51679755677787 -1.32451e-06 1.48405e-06 DIIS @DF-RKS iter 10: -2097.51679769215798 -1.35380e-07 5.97232e-07 DIIS @DF-RKS iter 11: -2097.51679771632735 -2.41694e-08 1.78161e-07 DIIS @DF-RKS iter 12: -2097.51679771840872 -2.08138e-09 5.50992e-08 DIIS @DF-RKS iter 13: -2097.51679771862700 -2.18279e-10 2.00319e-08 DIIS @DF-RKS iter 14: -2097.51679771865929 -3.22871e-11 7.22499e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 219.9997814102 ; deviation = -2.186e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -76.957484 2A -76.947986 3A -18.945841 4A -18.944384 5A -18.884011 6A -18.863929 7A -18.858435 8A -18.847138 9A -18.812966 10A -18.806687 11A -18.800861 12A -18.790542 13A -14.183065 14A -14.149824 15A -14.144488 16A -14.128037 17A -14.119736 18A -10.102214 19A -10.099481 20A -10.076600 21A -10.056605 22A -10.053954 23A -10.046776 24A -10.028708 25A -10.020487 26A -10.017096 27A -10.007260 28A -6.392247 29A -6.381533 30A -4.560959 31A -4.559657 32A -4.557316 33A -4.550811 34A -4.548608 35A -4.546670 36A -0.895723 37A -0.815998 38A -0.814546 39A -0.799204 40A -0.781566 41A -0.767630 42A -0.762083 43A -0.751736 44A -0.721967 45A -0.693907 46A -0.685062 47A -0.668390 48A -0.656283 49A -0.642993 50A -0.641235 51A -0.564730 52A -0.550073 53A -0.504320 54A -0.466809 55A -0.451336 56A -0.440458 57A -0.397131 58A -0.392436 59A -0.374114 60A -0.372956 61A -0.337261 62A -0.331508 63A -0.325544 64A -0.310777 65A -0.292563 66A -0.284046 67A -0.277875 68A -0.262572 69A -0.261170 70A -0.253852 71A -0.252929 72A -0.244475 73A -0.221246 74A -0.217917 75A -0.206113 76A -0.203398 77A -0.199896 78A -0.184871 79A -0.176569 80A -0.174682 81A -0.159369 82A -0.153403 83A -0.149359 84A -0.145539 85A -0.124972 86A -0.122823 87A -0.115034 88A -0.111666 89A -0.111083 90A -0.104858 91A -0.095927 92A -0.079021 93A -0.077767 94A -0.075439 95A -0.072554 96A -0.069493 97A -0.060682 98A -0.057691 99A -0.051770 100A -0.046543 101A -0.041438 102A -0.037823 103A -0.028326 104A -0.021856 105A -0.019399 106A -0.014141 107A -0.004010 108A 0.004239 109A 0.011111 110A 0.025039 Virtual: 111A 0.155949 112A 0.181671 113A 0.231351 114A 0.244495 115A 0.271335 116A 0.282505 117A 0.300273 118A 0.308727 119A 0.314493 120A 0.316014 121A 0.318089 122A 0.327007 123A 0.339596 124A 0.341064 125A 0.344438 126A 0.352663 127A 0.356321 128A 0.361788 129A 0.373144 130A 0.374280 131A 0.381458 132A 0.387637 133A 0.387861 134A 0.398597 135A 0.400801 136A 0.411866 137A 0.420762 138A 0.427983 139A 0.428624 140A 0.429143 141A 0.439435 142A 0.449240 143A 0.449545 144A 0.450485 145A 0.458462 146A 0.458923 147A 0.465560 148A 0.468161 149A 0.472678 150A 0.482676 151A 0.485793 152A 0.494586 153A 0.501536 154A 0.503487 155A 0.507980 156A 0.520016 157A 0.530460 158A 0.530621 159A 0.535432 160A 0.538975 161A 0.553126 162A 0.562279 163A 0.564199 164A 0.569739 165A 0.572024 166A 0.572804 167A 0.576840 168A 0.578992 169A 0.579140 170A 0.598455 171A 0.600321 172A 0.602081 173A 0.607347 174A 0.611749 175A 0.613110 176A 0.621693 177A 0.625197 178A 0.637740 179A 0.640600 180A 0.649163 181A 0.656453 182A 0.668637 183A 0.679178 184A 0.688444 185A 0.694074 186A 0.709939 187A 0.715675 188A 0.718679 189A 0.727164 190A 0.735296 191A 0.741594 192A 0.746578 193A 0.749108 194A 0.771255 195A 0.772529 196A 0.780759 197A 0.781896 198A 0.795358 199A 0.795390 200A 0.810024 201A 0.817000 202A 0.826477 203A 0.829490 204A 0.839548 205A 0.840858 206A 0.846528 207A 0.848314 208A 0.862755 209A 0.867676 210A 0.878482 211A 0.878519 212A 0.889889 213A 0.895920 214A 0.897704 215A 0.913812 216A 0.917831 217A 0.925796 218A 0.930328 219A 0.938413 220A 0.957894 221A 0.968037 222A 0.969143 223A 0.994543 224A 1.006974 225A 1.007935 226A 1.019029 227A 1.022462 228A 1.030961 229A 1.044660 230A 1.046094 231A 1.051693 232A 1.057664 233A 1.060524 234A 1.067552 235A 1.082723 236A 1.089429 237A 1.090223 238A 1.097879 239A 1.101746 240A 1.113524 241A 1.127109 242A 1.130363 243A 1.132649 244A 1.135312 245A 1.141321 246A 1.146647 247A 1.153872 248A 1.164325 249A 1.186693 250A 1.205423 251A 1.213880 252A 1.214124 253A 1.219132 254A 1.226286 255A 1.231801 256A 1.235853 257A 1.243232 258A 1.257107 259A 1.271182 260A 1.283819 261A 1.287301 262A 1.301167 263A 1.314751 264A 1.322478 265A 1.334375 266A 1.349227 267A 1.359053 268A 1.362214 269A 1.369893 270A 1.375191 271A 1.409079 272A 1.411065 273A 1.411731 274A 1.421798 275A 1.439560 276A 1.444312 277A 1.447041 278A 1.457768 279A 1.468043 280A 1.490661 281A 1.499561 282A 1.499938 283A 1.539582 284A 1.547504 285A 1.592067 286A 1.593008 287A 1.613570 288A 1.616708 289A 1.649104 290A 1.670315 291A 1.674209 292A 1.686190 293A 1.701865 294A 1.720412 295A 1.730280 296A 1.750800 297A 1.751542 298A 1.758977 299A 1.797838 300A 1.800051 301A 1.805133 302A 1.819477 303A 1.835340 304A 1.851574 305A 1.859585 306A 1.868638 307A 1.883710 308A 1.896673 309A 1.899045 310A 1.922586 311A 1.927837 312A 1.935963 313A 1.944300 314A 1.946446 315A 1.981232 316A 1.988303 317A 1.999258 318A 2.006767 319A 2.020124 320A 2.024745 321A 2.025325 322A 2.043335 323A 2.046241 324A 2.048267 325A 2.053850 326A 2.065044 327A 2.067510 328A 2.080284 329A 2.081315 330A 2.086433 331A 2.090124 332A 2.105293 333A 2.105990 334A 2.118647 335A 2.121668 336A 2.124687 337A 2.126668 338A 2.133289 339A 2.140600 340A 2.141794 341A 2.146218 342A 2.154665 343A 2.157825 344A 2.160802 345A 2.177968 346A 2.185007 347A 2.192972 348A 2.197463 349A 2.207536 350A 2.218001 351A 2.242591 352A 2.251916 353A 2.269437 354A 2.270733 355A 2.271021 356A 2.298005 357A 2.303866 358A 2.311192 359A 2.336062 360A 2.356264 361A 2.357083 362A 2.361742 363A 2.367122 364A 2.376060 365A 2.377603 366A 2.386227 367A 2.387104 368A 2.408349 369A 2.415942 370A 2.419143 371A 2.436653 372A 2.437021 373A 2.450012 374A 2.486223 375A 2.498805 376A 2.524112 377A 2.541553 378A 2.556248 379A 2.565586 380A 2.579427 381A 2.589051 382A 2.602588 383A 2.624209 384A 2.625182 385A 2.634381 386A 2.643446 387A 2.669585 388A 2.677554 389A 2.685059 390A 2.689828 391A 2.704463 392A 2.729888 393A 2.731366 394A 2.745671 395A 2.765223 396A 2.770183 397A 2.793906 398A 2.831984 399A 2.847010 400A 2.868205 401A 2.875477 402A 2.888811 403A 2.893170 404A 2.902417 405A 2.908390 406A 2.925607 407A 2.984753 408A 3.035932 409A 3.054074 410A 3.366601 Final Occupation by Irrep: A DOCC [ 110 ] NA [ 110 ] NB [ 110 ] @DF-RKS Final Energy: -2097.51679771865929 => Energetics <= Nuclear Repulsion Energy = 2307.5056726216507741 One-Electron Energy = -7525.6715865324285915 Two-Electron Energy = 3303.6623836254780144 DFT Exchange-Correlation Energy = -182.9318850042585609 Empirical Dispersion Energy = -0.0813824291007330 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -2097.5167977186592907 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF 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 : 3022.8274959 -2983.3587819 39.4687141 Dipole Y : -1221.0994761 1203.9604764 -17.1389997 Dipole Z : -421.9074429 415.8209316 -6.0865112 Magnitude : 43.4576843 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -429385.5538848 422926.1491625 -6459.4047223 Quadrupole XY : -112650.9897437 110937.9941711 -1712.9955727 Quadrupole XZ : -204717.1173406 201632.5400670 -3084.5772737 Quadrupole YY : -51837.6641069 50915.1088677 -922.5552392 Quadrupole YZ : -73671.7697635 72554.6720127 -1117.0977508 Quadrupole ZZ : -116941.4862605 115028.0994309 -1913.3868296 Traceless XX : -229997.3191341 226636.3633421 -3360.9557919 Traceless YY : 147550.5706438 -145374.6769527 2175.8936912 Traceless ZZ : 82446.7484902 -81261.6863895 1185.0621008 ------------------------------------------------------------------------------------ Mayer Bond Indices: Irrep: 1 Size: 39 x 39 1 2 3 4 5 1 0.00000000000000 1.07658902567851 0.01460967191781 0.00524048585263 0.01758116945256 2 1.07658902567851 0.00000000000000 1.52513274252986 -0.02482208258653 0.02970502565216 3 0.01460967191781 1.52513274252986 0.00000000000000 1.46125298578125 0.03596598466330 4 0.00524048585263 -0.02482208258653 1.46125298578125 0.00000000000000 1.63668928533028 5 0.01758116945256 0.02970502565216 0.03596598466330 1.63668928533028 0.00000000000000 6 0.01531688563077 0.03314451569247 0.00688952254068 -0.02709341114921 1.37736527304679 7 0.02836648690787 1.33233029718437 0.03275162585163 0.05879572975920 0.03315189071025 8 0.00008267853980 0.02186768544940 0.01836573726426 0.01761414611233 0.00445058213415 9 0.00929355323773 0.04831476185365 0.01456404588169 0.02642413358672 0.01976087819934 10 0.00110653899270 0.00618327234482 0.01536783580504 0.02512938805982 0.00940805902787 11 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 12 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 13 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 14 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 15 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 16 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 17 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 18 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 19 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 20 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 21 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 22 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 23 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 24 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 25 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 26 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 27 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 28 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 29 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 30 -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 31 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 32 0.84055068766496 0.00042912645708 0.01823448253134 0.00097451943478 0.00085244800203 33 0.83007870473251 -0.00996409272685 0.00729446610229 0.00220172744263 0.00061585265568 34 0.00119618838426 0.00768149191839 -0.02106431575794 0.93144419685093 -0.01967117003789 35 -0.00002737157683 0.00187522427052 0.00034032993211 -0.00033096505558 0.00189634930203 36 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 37 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 38 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 39 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 6 7 8 9 10 1 0.01531688563077 0.02836648690787 0.00008267853980 0.00929355323773 0.00110653899270 2 0.03314451569247 1.33233029718437 0.02186768544940 0.04831476185365 0.00618327234482 3 0.00688952254068 0.03275162585163 0.01836573726426 0.01456404588169 0.01536783580504 4 -0.02709341114921 0.05879572975920 0.01761414611233 0.02642413358672 0.02512938805982 5 1.37736527304679 0.03315189071025 0.00445058213415 0.01976087819934 0.00940805902787 6 0.00000000000000 1.21588439074375 0.01335648775805 -0.03407908130351 1.47099664041191 7 1.21588439074375 0.00000000000000 1.37900702463990 -0.04056460378118 -0.00360548435739 8 0.01335648775805 1.37900702463990 0.00000000000000 1.57360051124406 0.06363468029936 9 -0.03407908130351 -0.04056460378118 1.57360051124406 0.00000000000000 1.51790135379420 10 1.47099664041191 -0.00360548435739 0.06363468029936 1.51790135379420 0.00000000000000 11 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 12 -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 13 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 14 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 15 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 16 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 17 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 18 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 19 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 20 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 21 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 22 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 23 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 24 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 25 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 26 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 27 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 28 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 29 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 30 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 31 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 32 0.00162489483059 0.01006679160768 0.00019183073884 0.00054091582197 0.00074712433209 33 0.00010135703581 0.00197811688452 0.02038985268162 0.00204835549159 0.00011442697306 34 0.00952890140492 -0.00033279179236 0.00037030231376 0.00006908622121 0.00132010552210 35 0.00873987959081 0.00864206479333 -0.01461871836811 0.93042913995341 -0.01357118273584 36 -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 37 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 38 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 39 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 11 12 13 14 15 1 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 3 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 4 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 5 -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 6 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 7 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 8 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 9 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 10 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 11 0.00000000000000 0.90929850160375 0.99359267566025 0.98882722882441 -0.01195916310482 12 0.90929850160375 0.00000000000000 -0.00781394337911 0.00106830455829 0.00027969650224 13 0.99359267566025 -0.00781394337911 0.00000000000000 0.92541875700230 0.90735637758790 14 0.98882722882441 0.00106830455829 0.92541875700230 0.00000000000000 0.00020878923210 15 -0.01195916310482 0.00027969650224 0.90735637758790 0.00020878923210 0.00000000000000 16 -0.03626525179657 -0.00003626513079 0.97821481543362 0.01769770436079 -0.01005881593215 17 0.00979269182045 0.00071928849955 -0.01856031806040 0.00543596019337 -0.00075608260459 18 0.00008078763708 -0.00008451896902 -0.00914231741359 0.00854431084130 -0.00030144034024 19 -0.00898289893167 0.00897850671691 0.00087471351400 0.00009832727233 0.00727866120464 20 0.00187854079578 -0.00039244325930 0.00237917339220 0.00310404681518 0.00052051129338 21 0.00252992763975 0.00007287464949 0.00076874966703 0.00044880668117 0.00004534371843 22 -0.00009685788467 0.00002485969197 0.00013341384996 0.00000533151572 -0.00000808985564 23 0.00016059450482 0.00006779816714 -0.00001190472626 -0.00000281684598 -0.00000568809127 24 0.00002445918770 0.00001461313474 0.00013480738974 0.00009565692583 0.00000738614565 25 0.00008428025777 0.00000857496509 -0.00005644208465 0.00002413136911 -0.00002389482304 26 0.00035336478817 0.00000954068798 0.00031200398115 0.00031601300165 -0.00010754376987 27 0.00001062730131 -0.00000571947581 0.00003026449063 0.00000684457330 0.00000437950991 28 -0.00007731619479 -0.00001617558912 -0.00007467796484 0.00003956575195 -0.00000044674652 29 0.00056891518257 -0.00000725226765 0.00008688216982 0.00003703425261 0.00000085839736 30 0.00352127100758 0.00203784622152 0.00170312617320 -0.00005760841356 0.00035155898994 31 1.14903756317996 -0.01101929697855 0.00837738454486 0.02120676971338 0.00403671206701 32 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 33 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 34 -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 35 -0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 36 -0.00000318070705 0.00000049769015 0.00003552217569 0.00000386273386 0.00000260992572 37 0.00131885947170 0.00023232005273 0.00241725537105 -0.00113504821273 -0.00007689230656 38 0.00012858914163 -0.00003405333718 0.00083023465943 0.00015632971599 0.00020378078769 39 0.00233078254024 -0.00000279272246 -0.00035884276395 0.00038509095957 0.00002854699194 16 17 18 19 20 1 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 3 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 4 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 5 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 6 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 7 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 8 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 9 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 10 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 11 -0.03626525179657 0.00979269182045 0.00008078763708 -0.00898289893167 0.00187854079578 12 -0.00003626513079 0.00071928849955 -0.00008451896902 0.00897850671691 -0.00039244325930 13 0.97821481543362 -0.01856031806040 -0.00914231741359 0.00087471351400 0.00237917339220 14 0.01769770436079 0.00543596019337 0.00854431084130 0.00009832727233 0.00310404681518 15 -0.01005881593215 -0.00075608260459 -0.00030144034024 0.00727866120464 0.00052051129338 16 0.00000000000000 1.14847366117972 0.88289519854049 0.95078203942488 0.00520709194304 17 1.14847366117972 0.00000000000000 -0.00315551340895 0.02565837342696 0.01000004499900 18 0.88289519854049 -0.00315551340895 0.00000000000000 -0.02245152914403 0.00921163414041 19 0.95078203942488 0.02565837342696 -0.02245152914403 0.00000000000000 0.98853956638874 20 0.00520709194304 0.01000004499900 0.00921163414041 0.98853956638874 0.00000000000000 21 -0.00704806803433 -0.00001413062271 0.01139453787302 0.01017329872672 1.01400310914275 22 -0.00013182431957 -0.00006561980602 0.00054897758640 0.00011682856895 0.02150501257077 23 0.00087348313313 0.00016835208197 0.00007836865980 0.00466768939066 0.00095878926011 24 0.00097732017440 0.00949759841666 0.00005242387207 0.00086655183323 -0.00086900830633 25 0.00099690430011 0.00171819812045 0.00019056790219 -0.00094126172126 0.00074418544709 26 0.01277280710197 -0.01191802871272 0.00120703045957 0.00293347726289 0.00021528389937 27 0.00018901743182 0.00076279062778 0.00034734948394 -0.00010050573824 0.00027409135052 28 0.00010187662927 0.00004053120427 0.00092367927053 -0.00299928438261 0.02183739490377 29 0.00028584398090 0.00002702641642 -0.00009613116714 -0.00113321456494 0.01279788512809 30 -0.02243600093077 -0.00100451495216 0.00027657099152 0.88989022446174 -0.01355909456605 31 0.00578920011083 0.00163163088295 0.00404221586501 0.84922478021016 0.01800555343041 32 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 33 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 34 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 35 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 36 0.00000187644729 0.00023464317848 0.00000044068828 -0.00005302819787 -0.00005037733015 37 0.00717665351618 0.54803370049983 0.00234717253327 -0.00112219326679 -0.00002725593552 38 0.00665889379462 0.00202324708270 0.00153395388051 -0.00447208691364 0.88625064005960 39 -0.00005177909332 -0.00021049072323 -0.00017117161771 -0.01364875128261 0.92653081553728 21 22 23 24 25 1 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 3 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 4 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 5 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 6 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 7 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 8 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 9 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 10 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 11 0.00252992763975 -0.00009685788467 0.00016059450482 0.00002445918770 0.00008428025777 12 0.00007287464949 0.00002485969197 0.00006779816714 0.00001461313474 0.00000857496509 13 0.00076874966703 0.00013341384996 -0.00001190472626 0.00013480738974 -0.00005644208465 14 0.00044880668117 0.00000533151572 -0.00000281684598 0.00009565692583 0.00002413136911 15 0.00004534371843 -0.00000808985564 -0.00000568809127 0.00000738614565 -0.00002389482304 16 -0.00704806803433 -0.00013182431957 0.00087348313313 0.00097732017440 0.00099690430011 17 -0.00001413062271 -0.00006561980602 0.00016835208197 0.00949759841666 0.00171819812045 18 0.01139453787302 0.00054897758640 0.00007836865980 0.00005242387207 0.00019056790219 19 0.01017329872672 0.00011682856895 0.00466768939066 0.00086655183323 -0.00094126172126 20 1.01400310914275 0.02150501257077 0.00095878926011 -0.00086900830633 0.00074418544709 21 0.00000000000000 0.82414765155177 0.00502556750779 -0.00062743291130 0.00001119979574 22 0.82414765155177 0.00000000000000 0.89411197443300 0.03668348439409 0.01550115690473 23 0.00502556750779 0.89411197443300 0.00000000000000 0.76534689617170 0.01001127497988 24 -0.00062743291130 0.03668348439409 0.76534689617170 0.00000000000000 1.03442655965210 25 0.00001119979574 0.01550115690473 0.01001127497988 1.03442655965210 0.00000000000000 26 0.00202599815336 0.00085475833000 0.01527710974255 1.48039552065181 0.00749375161279 27 0.00114144768190 0.00699626897777 0.00397350964143 1.78865397101287 0.00819007011043 28 0.02018176029584 1.72499233107443 0.00691114096504 0.00876367419109 0.00119204897107 29 0.00154749292933 1.58175589906603 0.02227590949206 0.00403314110496 -0.00332861564556 30 -0.00066768511547 0.00125073558611 0.00455196785431 0.00067708262938 0.00025711958903 31 0.00483924752387 0.00033252098678 0.00019455711178 -0.00007819304597 0.00002344115459 32 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 33 0.00000000000000 0.0000000 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-09-30 20:36 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	225	80	0	13	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19738	102	93	97	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 50 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175790, 137175791, 137175795, 137175804, 137175805, 137175807, 137175814, 137175817, 137175821, 137175823, 137175827, 137175830, 137175835, 137175836, 137175837, 137175839, 137175840, 137176017, 137176020, 137176023, 137176026, 137176028, 137176047, 137176048, 137176052, 137176055, 137176057, 137176058, 137176060, 137176061, 137176063, 137176067, 137176071, 137176072, 137176076, 137176077, 137176079, 137176082, 137176125, 137176131, 137176134, 137176137, 137176138, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150, 137176153} ------------------------------------- ------------------------------------- count : 6 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138334340, 138334756, 138329292, 137190303, 138112638, 137868191} ------------------------------------- ------------------------------------- count : 6 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176044, 137176109, 137176083, 137176085, 137176089, 137176090} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 15 September 2024 04:45PM Process ID: 282 Host: openff-qca-qm-jw-phos-659c487567-2qtrm PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.7177690828713406, 3.798958973494698, -9.302319406297052, 0.4957478807995852, 5.04167944124923, -8.757801589843186, 0.33314296908554974, 7.5186502512955435, -9.272992003622042, -1.8998430925220695, 8.668118342760055, -8.75358911651989, -3.998420261705856, 7.682064773019162, -7.776972528709501, -3.75635952173637, 5.209260986723967, -7.245651523176233, -1.5704516289136838, 3.7627840197886626, -7.705117683655521, -1.9243156981468474, 1.2630127229034875, -7.017808520395043, -4.275214552326344, 1.2105139595299041, -6.149811272333814, -5.464418440286579, 3.524638730674794, -6.23209403756815, -8.091055275550369, 3.947301352682276, -5.4102129034768485, -8.878316383341192, 5.449700907137869, -6.5927284368690655, -8.44595980392384, 4.668279324036211, -2.616554776720134, -8.31204451663685, 7.289825815551237, -2.372078774864894, -8.160447365401877, 8.536535413528238, 0.6528851399368403, -7.917678343799296, 11.365318252824816, 0.13839896656376072, -5.8723072902146445, 7.2613544148264095, 1.8788165430500299, -10.726894010896924, 7.732066008578779, 1.7734804338995867, -7.066596237323759, 3.681472476384276, -1.4156414166681337, -11.095964099846233, 3.524123770114433, -2.1238222747092705, -12.982943010442074, 5.194201293652831, -3.110395285730432, -11.433636402185632, 3.232225903410099, -0.10663495660917933, -11.04986931219328, 1.101360223066659, -3.6884033672676284, -10.206327002365823, -1.2589023133694883, -2.251805146958123, -10.19309696339942, -3.304539529479882, -3.9866453946511338, -9.771951096073712, -6.285489437345222, -3.0297300359823027, -6.868547268705464, -5.8038900245476395, -1.7319237641013971, -4.690800558706514, -7.585674232693087, -0.5513299246408963, -2.7743868752467287, -5.27587380304738, 0.4809308220411158, -1.8109082691992593, -3.6736271316809206, -1.4033719776055615, 0.48327272053554526, -2.337842972606445, -0.32395356834396233, 0.05335233262626785, -1.2937194899552544, 1.398785661955191, 1.8270466488725585, -0.6661531037035344, -2.2380642988667057, 3.3133184994647737, 1.1487392880942857, -0.8827592908007551, 0.47991293319245565, 0.26129456880839375, -3.508629872273609, 3.513195431815217, -2.5922056661407598, -3.5871780216730986, 5.686991395726141, -1.5998127826930624, -4.852346341553228, 2.3603814070036315, -3.6948753222090063, -4.909365088867543, 4.314125417298281, -4.321074095610109, -1.3936703256570655, 6.068903715399348, -3.634511078404573, -0.5292669098412616, 4.831470924695416, -6.9474161329323065, -2.2604804628850195, 7.308695177590049, -7.453835250938236, -2.90404462338946, 8.00148623082724, -9.822149197327944, -3.7333095219726684, 6.169969356022537, -11.711547403902793, -3.9674053708203476, 3.611343069202073, -11.14275146616565, -3.376516121948698, 1.7818650439569956, -13.313811068897868, -3.8095264900179306, -0.7052230643782079, -12.9418145757941, -3.6233275337967537, 2.7392009405441295, -15.39390031486663, -4.393881397148935, 2.976713453972862, -8.75992407980061, -2.491373241870031, 2.344413682839825, -4.308735105400875, 0.3402414374150683, -3.182928857357361, -8.798796758178307, -2.7200959602117245, -5.375387088604568, -9.130954158870825, 1.6995259080186724, -9.507152897141749, -7.789253340653083, -5.40917009143094, -11.586349275984432, -6.894205367403332, -0.9404300205793854, -12.897942114778958, 0.7115369561685005, -4.525955073451333, -9.342197229459364, 1.627159142164597, -5.798378284048163, 4.129569831889568, 4.735516938362491, -10.173498366763223, 2.7625058383474546, 1.9047993993713603, -9.106513399865731, -1.969810874825655, 10.676338170023916, -9.20055455221152, -5.272685298505242, -0.4415032457828085, -5.474482273783289, -12.61736595785065, 6.775904266858447, -2.2219649238464845, -11.549776742381928, -1.590293560368431, -0.7032557112538905, -8.315807509472831, -1.0273791146299707, -1.42493539160058, -1.2145174742418288, -4.770626571604519, -3.061180156941286, -3.2598606208974545, -2.337260232021404, -2.04066689979885, 4.131910729150437, 2.2305761618462063, -2.1144280855272557, 5.078260901263465, -0.4921668152672396, -6.1797915289691545, 8.617167566758495, -5.895676017918855, -2.6917404355249235, 9.970798190689512, -10.172906465367666, -4.199194891839386, 6.600298856745794, -13.60277363052355, -4.6230010038637674, -1.783089715581085, -11.25060478542897, -3.2940366879209213, -1.7716534383036273, -14.505036495451142, -3.9276057184921522, 1.0754197271661676, -8.20850242344158, -1.9402573609492162], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpktiquqvp_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-659c487567-2qtrm *** at Sun Sep 15 16:45:04 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 8 Threads, 24576 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.717769082871 3.798958973495 -9.302319406297 14.003074004430 C 0.495747880800 5.041679441249 -8.757801589843 12.000000000000 N 0.333142969086 7.518650251296 -9.272992003622 14.003074004430 C -1.899843092522 8.668118342760 -8.753589116520 12.000000000000 N -3.998420261706 7.682064773019 -7.776972528710 14.003074004430 C -3.756359521736 5.209260986724 -7.245651523176 12.000000000000 C -1.570451628914 3.762784019789 -7.705117683656 12.000000000000 N -1.924315698147 1.263012722903 -7.017808520395 14.003074004430 C -4.275214552326 1.210513959530 -6.149811272334 12.000000000000 N -5.464418440287 3.524638730675 -6.232094037568 14.003074004430 C -8.091055275550 3.947301352682 -5.410212903477 12.000000000000 H -8.878316383341 5.449700907138 -6.592728436869 1.007825032230 C -8.445959803924 4.668279324036 -2.616554776720 12.000000000000 O -8.312044516637 7.289825815551 -2.372078774865 15.994914619570 P -8.160447365402 8.536535413528 0.652885139937 30.973761998420 O -7.917678343799 11.365318252825 0.138398966564 15.994914619570 O -5.872307290215 7.261354414826 1.878816543050 15.994914619570 O -10.726894010897 7.732066008579 1.773480433900 15.994914619570 H -7.066596237324 3.681472476384 -1.415641416668 1.007825032230 C -11.095964099846 3.524123770114 -2.123822274709 12.000000000000 O -12.982943010442 5.194201293653 -3.110395285730 15.994914619570 H -11.433636402186 3.232225903410 -0.106634956609 1.007825032230 C -11.049869312193 1.101360223067 -3.688403367268 12.000000000000 C -10.206327002366 -1.258902313369 -2.251805146958 12.000000000000 O -10.193096963399 -3.304539529480 -3.986645394651 15.994914619570 P -9.771951096074 -6.285489437345 -3.029730035982 30.973761998420 O -6.868547268705 -5.803890024548 -1.731923764101 15.994914619570 P -4.690800558707 -7.585674232693 -0.551329924641 30.973761998420 O -2.774386875247 -5.275873803047 0.480930822041 15.994914619570 C -1.810908269199 -3.673627131681 -1.403371977606 12.000000000000 C 0.483272720536 -2.337842972606 -0.323953568344 12.000000000000 H 0.053352332626 -1.293719489955 1.398785661955 1.007825032230 C 1.827046648873 -0.666153103704 -2.238064298867 12.000000000000 O 3.313318499465 1.148739288094 -0.882759290801 15.994914619570 H 0.479912933192 0.261294568808 -3.508629872274 1.007825032230 C 3.513195431815 -2.592205666141 -3.587178021673 12.000000000000 O 5.686991395726 -1.599812782693 -4.852346341553 15.994914619570 H 2.360381407004 -3.694875322209 -4.909365088868 1.007825032230 C 4.314125417298 -4.321074095610 -1.393670325657 12.000000000000 H 6.068903715399 -3.634511078405 -0.529266909841 1.007825032230 N 4.831470924695 -6.947416132932 -2.260480462885 14.003074004430 C 7.308695177590 -7.453835250938 -2.904044623389 12.000000000000 C 8.001486230827 -9.822149197328 -3.733309521973 12.000000000000 C 6.169969356023 -11.711547403903 -3.967405370820 12.000000000000 C 3.611343069202 -11.142751466166 -3.376516121949 12.000000000000 C 1.781865043957 -13.313811068898 -3.809526490018 12.000000000000 N -0.705223064378 -12.941814575794 -3.623327533797 14.003074004430 O 2.739200940544 -15.393900314867 -4.393881397149 15.994914619570 C 2.976713453973 -8.759924079801 -2.491373241870 12.000000000000 O 2.344413682840 -4.308735105401 0.340241437415 15.994914619570 O -3.182928857357 -8.798796758178 -2.720095960212 15.994914619570 O -5.375387088605 -9.130954158871 1.699525908019 15.994914619570 O -9.507152897142 -7.789253340653 -5.409170091431 15.994914619570 O -11.586349275984 -6.894205367403 -0.940430020579 15.994914619570 H -12.897942114779 0.711536956169 -4.525955073451 1.007825032230 O -9.342197229459 1.627159142165 -5.798378284048 15.994914619570 H 4.129569831890 4.735516938362 -10.173498366763 1.007825032230 H 2.762505838347 1.904799399371 -9.106513399866 1.007825032230 H -1.969810874826 10.676338170024 -9.200554552212 1.007825032230 H -5.272685298505 -0.441503245783 -5.474482273783 1.007825032230 H -12.617365957851 6.775904266858 -2.221964923846 1.007825032230 H -11.549776742382 -1.590293560368 -0.703255711254 1.007825032230 H -8.315807509473 -1.027379114630 -1.424935391601 1.007825032230 H -1.214517474242 -4.770626571605 -3.061180156941 1.007825032230 H -3.259860620897 -2.337260232021 -2.040666899799 1.007825032230 H 4.131910729150 2.230576161846 -2.114428085527 1.007825032230 H 5.078260901263 -0.492166815267 -6.179791528969 1.007825032230 H 8.617167566758 -5.895676017919 -2.691740435525 1.007825032230 H 9.970798190690 -10.172906465368 -4.199194891839 1.007825032230 H 6.600298856746 -13.602773630524 -4.623001003864 1.007825032230 H -1.783089715581 -11.250604785429 -3.294036687921 1.007825032230 H -1.771653438304 -14.505036495451 -3.927605718492 1.007825032230 H 1.075419727166 -8.208502423442 -1.940257360949 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00148 B = 0.00109 C = 0.00084 [cm^-1] Rotational constants: A = 44.42193 B = 32.76951 C = 25.08591 [MHz] Nuclear repulsion = 7532.907157484033632 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1469835 Total Blocks = 10068 Max Points = 256 Max Functions = 398 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 9.773 GiB; user supplied 9.773 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 10007 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 44.4220 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 5.028 [GiB]. Minimum eigenvalue in the overlap matrix is 7.7431955072E-04. Reciprocal condition number of the overlap matrix is 1.0787330571E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.52743819914531 -3.50153e+03 0.00000e+00 @DF-RKS iter 1: -3498.93673240152111 2.59071e+00 3.53762e-03 ADIIS/DIIS @DF-RKS iter 2: -3457.43019855615512 4.15065e+01 7.38913e-03 ADIIS/DIIS @DF-RKS iter 3: -3312.15401724049889 1.45276e+02 1.49330e-02 ADIIS/DIIS @DF-RKS iter 4: -3479.57741351537561 -1.67423e+02 5.72316e-03 ADIIS/DIIS @DF-RKS iter 5: -3501.58552868540210 -2.20081e+01 1.25373e-03 ADIIS/DIIS @DF-RKS iter 6: -3501.79446155198139 -2.08933e-01 9.86057e-04 ADIIS/DIIS @DF-RKS iter 7: -3501.96939665392256 -1.74935e-01 5.60244e-04 ADIIS/DIIS @DF-RKS iter 8: -3502.03555009981528 -6.61534e-02 3.54547e-04 ADIIS/DIIS @DF-RKS iter 9: -3498.46329191745917 3.57226e+00 2.11274e-03 ADIIS/DIIS @DF-RKS iter 10: -3498.67039920103844 -2.07107e-01 2.01769e-03 ADIIS/DIIS @DF-RKS iter 11: -3501.46817264253195 -2.79777e+00 9.43311e-04 ADIIS/DIIS @DF-RKS iter 12: -3502.03962094453345 -5.71448e-01 3.47835e-04 ADIIS/DIIS @DF-RKS iter 13: -3501.52021194695772 5.19409e-01 8.56448e-04 ADIIS/DIIS @DF-RKS iter 14: -3501.52810347004061 -7.89152e-03 8.40756e-04 ADIIS/DIIS @DF-RKS iter 15: -3502.05402572750563 -5.25922e-01 2.69340e-04 ADIIS/DIIS @DF-RKS iter 16: -3501.50847934251760 5.45546e-01 8.71268e-04 ADIIS/DIIS @DF-RKS iter 17: -3501.50590548232549 2.57386e-03 8.79102e-04 ADIIS/DIIS @DF-RKS iter 18: -3501.51099510945096 -5.08963e-03 8.69470e-04 ADIIS/DIIS @DF-RKS iter 19: -3501.50914138934240 1.85372e-03 8.72302e-04 ADIIS/DIIS @DF-RKS iter 20: -3501.50471075323640 4.43064e-03 8.79944e-04 ADIIS/DIIS @DF-RKS iter 21: -3501.50479041882727 -7.96656e-05 8.79860e-04 ADIIS/DIIS @DF-RKS iter 22: -3501.50193128181218 2.85914e-03 8.84458e-04 ADIIS/DIIS @DF-RKS iter 23: -3501.52274008210816 -2.08088e-02 8.52174e-04 ADIIS/DIIS @DF-RKS iter 24: -3501.53107830675208 -8.33822e-03 8.45325e-04 ADIIS/DIIS @DF-RKS iter 25: -3501.67573658466017 -1.44658e-01 8.27184e-04 ADIIS/DIIS @DF-RKS iter 26: -3486.63004238204485 1.50457e+01 4.37456e-03 ADIIS/DIIS @DF-RKS iter 27: -3501.56209707814787 -1.49321e+01 1.35322e-03 ADIIS/DIIS @DF-RKS iter 28: -3501.85362997021684 -2.91533e-01 8.17332e-04 ADIIS/DIIS @DF-RKS iter 29: -3501.95702967050192 -1.03400e-01 6.03831e-04 ADIIS/DIIS @DF-RKS iter 30: -3502.02513159824593 -6.81019e-02 4.03034e-04 ADIIS/DIIS @DF-RKS iter 31: -3498.57748174792550 3.44765e+00 2.06484e-03 ADIIS/DIIS @DF-RKS iter 32: -3501.46558808302825 -2.88811e+00 9.47018e-04 ADIIS/DIIS @DF-RKS iter 33: -3501.48802288073239 -2.24348e-02 9.09809e-04 ADIIS/DIIS @DF-RKS iter 34: -3498.47679470241974 3.01123e+00 2.07785e-03 ADIIS/DIIS @DF-RKS iter 35: -3501.50447245455916 -3.02768e+00 8.81843e-04 ADIIS/DIIS @DF-RKS iter 36: -3501.51983053642789 -1.53581e-02 8.54299e-04 ADIIS/DIIS @DF-RKS iter 37: -3502.03275113191194 -5.12921e-01 3.69945e-04 ADIIS/DIIS @DF-RKS iter 38: -3501.49006408850209 5.42687e-01 9.08647e-04 ADIIS/DIIS @DF-RKS iter 39: -3502.03171656332051 -5.41652e-01 3.77977e-04 ADIIS/DIIS @DF-RKS iter 40: -3502.00173215315272 2.99844e-02 4.79159e-04 ADIIS/DIIS @DF-RKS iter 41: -3502.03109776064639 -2.93656e-02 3.77031e-04 ADIIS/DIIS @DF-RKS iter 42: -3493.68618525701049 8.34491e+00 2.97689e-03 ADIIS/DIIS @DF-RKS iter 43: -3498.49385045903273 -4.80767e+00 2.10938e-03 ADIIS/DIIS @DF-RKS iter 44: -3498.47887641527495 1.49740e-02 2.12368e-03 ADIIS/DIIS @DF-RKS iter 45: -3498.46886661899907 1.00098e-02 2.12952e-03 ADIIS/DIIS @DF-RKS iter 46: -3498.48122539910173 -1.23588e-02 2.12157e-03 ADIIS/DIIS @DF-RKS iter 47: -3501.44841871613880 -2.96719e+00 9.72261e-04 ADIIS/DIIS @DF-RKS iter 48: -3501.50130740512895 -5.28887e-02 8.88635e-04 ADIIS/DIIS @DF-RKS iter 49: -3501.50162219521644 -3.14790e-04 8.86815e-04 ADIIS/DIIS @DF-RKS iter 50: -3502.03428078771003 -5.32659e-01 3.69350e-04 ADIIS/DIIS @DF-RKS iter 51: -3502.03787223958352 -3.59145e-03 3.47057e-04 ADIIS/DIIS @DF-RKS iter 52: -3502.04113556327911 -3.26332e-03 3.33633e-04 ADIIS/DIIS @DF-RKS iter 53: -3502.04482921470799 -3.69365e-03 3.16320e-04 ADIIS/DIIS @DF-RKS iter 54: -3498.68771288543803 3.35712e+00 2.00352e-03 ADIIS/DIIS @DF-RKS iter 55: -3498.67819919160502 9.51369e-03 2.01032e-03 ADIIS/DIIS @DF-RKS iter 56: -3498.72125584369542 -4.30567e-02 1.97539e-03 ADIIS/DIIS @DF-RKS iter 57: -3498.70299487300053 1.82610e-02 1.98934e-03 ADIIS/DIIS @DF-RKS iter 58: -3498.66702119956426 3.59737e-02 2.00945e-03 ADIIS/DIIS @DF-RKS iter 59: -3498.66232973714841 4.69146e-03 2.01632e-03 ADIIS/DIIS @DF-RKS iter 60: -3498.45837172334586 2.03958e-01 2.11227e-03 ADIIS/DIIS @DF-RKS iter 61: -3501.43274747046780 -2.97438e+00 1.01554e-03 ADIIS/DIIS @DF-RKS iter 62: -3502.05323767457912 -6.20490e-01 2.77472e-04 ADIIS/DIIS @DF-RKS iter 63: -3501.51529897619412 5.37939e-01 8.61666e-04 ADIIS/DIIS @DF-RKS iter 64: -3501.50967272884145 5.62625e-03 8.73273e-04 ADIIS/DIIS @DF-RKS iter 65: -3501.51820344501220 -8.53072e-03 8.58191e-04 ADIIS/DIIS @DF-RKS iter 66: -3501.52852128448694 -1.03178e-02 8.41305e-04 ADIIS/DIIS @DF-RKS iter 67: -3502.05499355865049 -5.26472e-01 2.67955e-04 ADIIS/DIIS @DF-RKS iter 68: -3502.05308564579536 1.90791e-03 2.76649e-04 ADIIS/DIIS @DF-RKS iter 69: -3502.05206800146152 1.01764e-03 2.81160e-04 ADIIS/DIIS @DF-RKS iter 70: -3501.80713539043609 2.44933e-01 7.55318e-04 ADIIS/DIIS @DF-RKS iter 71: -3501.48649956353847 3.20636e-01 9.14301e-04 ADIIS/DIIS @DF-RKS iter 72: -3498.70297799711898 2.78352e+00 1.99731e-03 ADIIS/DIIS @DF-RKS iter 73: -3501.46423059815152 -2.76125e+00 9.49415e-04 ADIIS/DIIS @DF-RKS iter 74: -3501.47900280861950 -1.47722e-02 9.24088e-04 ADIIS/DIIS @DF-RKS iter 75: -3498.71256228678249 2.76644e+00 1.98251e-03 ADIIS/DIIS @DF-RKS iter 76: -3498.72645279884864 -1.38905e-02 1.97900e-03 ADIIS/DIIS @DF-RKS iter 77: -3501.50490590163008 -2.77845e+00 8.88151e-04 ADIIS/DIIS @DF-RKS iter 78: -3501.53264288212858 -2.77370e-02 8.55368e-04 ADIIS/DIIS @DF-RKS iter 79: -3501.52466742658362 7.97546e-03 8.53510e-04 ADIIS/DIIS @DF-RKS iter 80: -3501.61264479101601 -8.79774e-02 1.23456e-03 ADIIS/DIIS @DF-RKS iter 81: -3501.88669982612100 -2.74055e-01 7.59810e-04 ADIIS/DIIS @DF-RKS iter 82: -3501.94996341919250 -6.32636e-02 6.21282e-04 ADIIS/DIIS @DF-RKS iter 83: -3502.03437850722685 -8.44151e-02 3.66352e-04 ADIIS/DIIS @DF-RKS iter 84: -3498.73157054791409 3.30281e+00 1.96530e-03 ADIIS/DIIS @DF-RKS iter 85: -3498.68940489468059 4.21657e-02 1.99253e-03 ADIIS/DIIS @DF-RKS iter 86: -3498.69594724384251 -6.54235e-03 1.99633e-03 ADIIS/DIIS @DF-RKS iter 87: -3498.72977916842729 -3.38319e-02 1.96553e-03 ADIIS/DIIS @DF-RKS iter 88: -3498.72247414114281 7.30503e-03 1.96831e-03 ADIIS/DIIS @DF-RKS iter 89: -3498.70542882160316 1.70453e-02 1.97830e-03 ADIIS/DIIS @DF-RKS iter 90: -3498.55199585290075 1.53433e-01 2.06987e-03 ADIIS/DIIS @DF-RKS iter 91: -3498.51329868865878 3.86972e-02 2.09577e-03 ADIIS/DIIS @DF-RKS iter 92: -3498.75359070929153 -2.40292e-01 2.02258e-03 ADIIS/DIIS @DF-RKS iter 93: -3502.05508501884697 -3.30149e+00 2.53538e-04 ADIIS/DIIS @DF-RKS iter 94: -3501.48725465958114 5.67830e-01 9.12936e-04 ADIIS/DIIS @DF-RKS iter 95: -3501.52903821983182 -4.17836e-02 8.33265e-04 ADIIS/DIIS @DF-RKS iter 96: -3502.04862694940448 -5.19589e-01 3.06788e-04 ADIIS/DIIS @DF-RKS iter 97: -3501.55481748843113 4.93809e-01 8.44850e-04 ADIIS/DIIS @DF-RKS iter 98: -3501.60880277336219 -5.39853e-02 8.42418e-04 ADIIS/DIIS @DF-RKS iter 99: -3502.05431996162451 -4.45517e-01 2.68935e-04 ADIIS/DIIS @DF-RKS iter 100: -3501.52645976017811 5.27860e-01 8.47657e-04 ADIIS/DIIS @DF-RKS iter 101: -3501.52159691671568 4.86284e-03 8.56797e-04 ADIIS/DIIS @DF-RKS iter 102: -3501.51293361838952 8.66330e-03 8.68584e-04 ADIIS/DIIS @DF-RKS iter 103: -3501.51092425014212 2.00937e-03 8.71691e-04 ADIIS/DIIS @DF-RKS iter 104: -3501.51264031199480 -1.71606e-03 8.68010e-04 ADIIS/DIIS @DF-RKS iter 105: -3501.51045864613889 2.18167e-03 8.70385e-04 ADIIS/DIIS @DF-RKS iter 106: -3501.50050556293672 9.95308e-03 8.87805e-04 ADIIS/DIIS @DF-RKS iter 107: -3501.50786125195464 -7.35569e-03 8.78262e-04 ADIIS/DIIS @DF-RKS iter 108: -3502.05642027557406 -5.48559e-01 2.68446e-04 ADIIS/DIIS @DF-RKS iter 109: -3502.05483966383144 1.58061e-03 2.75093e-04 ADIIS/DIIS @DF-RKS iter 110: -3502.05318486900887 1.65479e-03 2.81509e-04 ADIIS/DIIS @DF-RKS iter 111: -3501.52669158943627 5.26493e-01 8.71588e-04 ADIIS/DIIS @DF-RKS iter 112: -3501.48867889403755 3.80127e-02 9.14445e-04 ADIIS/DIIS @DF-RKS iter 113: -3501.48169886152164 6.98003e-03 9.24198e-04 ADIIS/DIIS @DF-RKS iter 114: -3501.48907907895864 -7.38022e-03 9.13321e-04 ADIIS/DIIS @DF-RKS iter 115: -3501.48402078752315 5.05829e-03 9.23058e-04 ADIIS/DIIS @DF-RKS iter 116: -3501.48415474848889 -1.33961e-04 9.24037e-04 ADIIS/DIIS @DF-RKS iter 117: -3501.47861322456220 5.54152e-03 9.31867e-04 ADIIS/DIIS @DF-RKS iter 118: -3501.53113024274171 -5.25170e-02 8.68595e-04 ADIIS/DIIS @DF-RKS iter 119: -3501.55160357657815 -2.04733e-02 8.62908e-04 ADIIS/DIIS @DF-RKS iter 120: -3501.54784227711843 3.76130e-03 8.51017e-04 ADIIS/DIIS @DF-RKS iter 121: -3498.21103413442279 3.33681e+00 2.45058e-03 ADIIS/DIIS @DF-RKS iter 122: -3501.83876037043046 -3.62773e+00 9.15554e-04 ADIIS/DIIS @DF-RKS iter 123: -3501.95913200191899 -1.20372e-01 6.01917e-04 ADIIS/DIIS @DF-RKS iter 124: -3502.01019740608217 -5.10654e-02 4.48245e-04 ADIIS/DIIS @DF-RKS iter 125: -3502.03788610897846 -2.76887e-02 3.50030e-04 ADIIS/DIIS @DF-RKS iter 126: -3501.47579361977978 5.62092e-01 9.28745e-04 ADIIS/DIIS @DF-RKS iter 127: -3501.47937433729612 -3.58072e-03 9.23005e-04 ADIIS/DIIS @DF-RKS iter 128: -3501.48516451017667 -5.79017e-03 9.13542e-04 ADIIS/DIIS @DF-RKS iter 129: -3501.48579149039551 -6.26980e-04 9.12184e-04 ADIIS/DIIS @DF-RKS iter 130: -3501.49816044703539 -1.23690e-02 8.90458e-04 ADIIS/DIIS @DF-RKS iter 131: -3501.50251996583756 -4.35952e-03 8.84325e-04 ADIIS/DIIS @DF-RKS iter 132: -3502.04823845011151 -5.45718e-01 3.03704e-04 ADIIS/DIIS @DF-RKS iter 133: -3501.50959884908343 5.38640e-01 8.76333e-04 ADIIS/DIIS @DF-RKS iter 134: -3502.03337332692172 -5.23774e-01 3.66980e-04 ADIIS/DIIS @DF-RKS iter 135: -3502.03073430424411 2.63902e-03 3.78155e-04 ADIIS/DIIS @DF-RKS iter 136: -3502.02582131393183 4.91299e-03 3.98743e-04 ADIIS/DIIS @DF-RKS iter 137: -3502.05237288804074 -2.65516e-02 2.80838e-04 ADIIS/DIIS @DF-RKS iter 138: -3501.48315426437239 5.69219e-01 9.15653e-04 ADIIS/DIIS @DF-RKS iter 139: -3498.47204936747721 3.01110e+00 2.09606e-03 ADIIS/DIIS @DF-RKS iter 140: -3498.53580466770518 -6.37553e-02 2.03963e-03 ADIIS/DIIS @DF-RKS iter 141: -3498.55580717423709 -2.00025e-02 2.02809e-03 ADIIS/DIIS @DF-RKS iter 142: -3501.47372185652011 -2.91791e+00 9.33184e-04 ADIIS/DIIS @DF-RKS iter 143: -3501.48366302358545 -9.94117e-03 9.15660e-04 ADIIS/DIIS @DF-RKS iter 144: -3501.48663373130239 -2.97071e-03 9.09394e-04 ADIIS/DIIS @DF-RKS iter 145: -3501.48731788350551 -6.84152e-04 9.08371e-04 ADIIS/DIIS @DF-RKS iter 146: -3501.49485598527372 -7.53810e-03 8.98509e-04 ADIIS/DIIS @DF-RKS iter 147: -3501.52181284036715 -2.69569e-02 8.51105e-04 ADIIS/DIIS @DF-RKS iter 148: -3501.56433812370597 -4.25253e-02 1.30305e-03 ADIIS/DIIS @DF-RKS iter 149: -3501.90074641265073 -3.36408e-01 7.37045e-04 ADIIS/DIIS @DF-RKS iter 150: -3501.95602379731235 -5.52774e-02 6.06034e-04 ADIIS/DIIS @DF-RKS iter 151: -3502.00236815492872 -4.63444e-02 4.79527e-04 ADIIS/DIIS @DF-RKS iter 152: -3501.45691736840763 5.45451e-01 9.59057e-04 ADIIS/DIIS @DF-RKS iter 153: -3498.70946316639493 2.74745e+00 1.97498e-03 ADIIS/DIIS @DF-RKS iter 154: -3498.69189366647652 1.75695e-02 1.98961e-03 ADIIS/DIIS @DF-RKS iter 155: -3501.45727424959614 -2.76538e+00 9.56585e-04 ADIIS/DIIS @DF-RKS iter 156: -3498.64956291997260 2.80771e+00 2.01102e-03 ADIIS/DIIS @DF-RKS iter 157: -3498.68673472730052 -3.71718e-02 1.98981e-03 ADIIS/DIIS @DF-RKS iter 158: -3501.48417433273016 -2.79744e+00 9.13633e-04 ADIIS/DIIS @DF-RKS iter 159: -3501.50990204902018 -2.57277e-02 8.72000e-04 ADIIS/DIIS @DF-RKS iter 160: -3502.02467615216210 -5.14774e-01 3.97427e-04 ADIIS/DIIS @DF-RKS iter 161: -3502.02957509124781 -4.89894e-03 3.82942e-04 ADIIS/DIIS @DF-RKS iter 162: -3502.03476849526123 -5.19340e-03 3.59643e-04 ADIIS/DIIS @DF-RKS iter 163: -3502.05203448848079 -1.72660e-02 2.76721e-04 ADIIS/DIIS @DF-RKS iter 164: -3498.69563089072517 3.35640e+00 1.99420e-03 ADIIS/DIIS @DF-RKS iter 165: -3498.70927593240231 -1.36450e-02 1.98221e-03 ADIIS/DIIS @DF-RKS iter 166: -3498.69203804762674 1.72379e-02 1.99891e-03 ADIIS/DIIS @DF-RKS iter 167: -3498.69616806943532 -4.13002e-03 1.99653e-03 ADIIS/DIIS @DF-RKS iter 168: -3498.70698275923951 -1.08147e-02 1.98860e-03 ADIIS/DIIS @DF-RKS iter 169: -3498.72058931746642 -1.36066e-02 1.97762e-03 ADIIS/DIIS @DF-RKS iter 170: -3498.60855809271152 1.12031e-01 2.04774e-03 ADIIS/DIIS @DF-RKS iter 171: -3498.71395240435550 -1.05394e-01 1.97783e-03 ADIIS/DIIS @DF-RKS iter 172: -3501.45094161866882 -2.73699e+00 9.74421e-04 ADIIS/DIIS @DF-RKS iter 173: -3501.51340476262340 -6.24631e-02 8.64334e-04 ADIIS/DIIS @DF-RKS iter 174: -3501.76105880419755 -2.47654e-01 1.03222e-03 ADIIS/DIIS @DF-RKS iter 175: -3501.94976991108479 -1.88711e-01 6.20961e-04 ADIIS/DIIS @DF-RKS iter 176: -3501.99308023483673 -4.33103e-02 5.04043e-04 ADIIS/DIIS @DF-RKS iter 177: -3502.03502027254490 -4.19400e-02 3.67137e-04 ADIIS/DIIS @DF-RKS iter 178: -3501.47200544211955 5.63015e-01 9.34599e-04 ADIIS/DIIS @DF-RKS iter 179: -3498.70244093725069 2.76956e+00 1.99852e-03 ADIIS/DIIS @DF-RKS iter 180: -3498.69558005813860 6.86088e-03 1.99375e-03 ADIIS/DIIS @DF-RKS iter 181: -3498.69740964308630 -1.82958e-03 1.98861e-03 ADIIS/DIIS @DF-RKS iter 182: -3501.45228289827674 -2.75487e+00 9.71442e-04 ADIIS/DIIS @DF-RKS iter 183: -3498.65383491143803 2.79845e+00 2.02002e-03 ADIIS/DIIS @DF-RKS iter 184: -3501.50225646300532 -2.84842e+00 8.88428e-04 ADIIS/DIIS @DF-RKS iter 185: -3502.04626099662892 -5.44005e-01 3.07268e-04 ADIIS/DIIS @DF-RKS iter 186: -3502.05134800443147 -5.08701e-03 2.85956e-04 ADIIS/DIIS @DF-RKS iter 187: -3502.04960054821140 1.74746e-03 2.94614e-04 ADIIS/DIIS @DF-RKS iter 188: -3502.05237261179036 -2.77206e-03 2.78268e-04 ADIIS/DIIS @DF-RKS iter 189: -3501.49217940452490 5.60193e-01 8.99698e-04 ADIIS/DIIS @DF-RKS iter 190: -3501.47377820401243 1.84012e-02 9.31175e-04 ADIIS/DIIS @DF-RKS iter 191: -3498.63439864706288 2.83938e+00 2.03787e-03 ADIIS/DIIS @DF-RKS iter 192: -3498.64121493493576 -6.81629e-03 2.03263e-03 ADIIS/DIIS @DF-RKS iter 193: -3498.64902629078551 -7.81136e-03 2.02909e-03 ADIIS/DIIS @DF-RKS iter 194: -3498.63637024508625 1.26560e-02 2.03633e-03 ADIIS/DIIS @DF-RKS iter 195: -3501.48105596169580 -2.84469e+00 9.18750e-04 ADIIS/DIIS @DF-RKS iter 196: -3501.51412211843990 -3.30662e-02 8.64671e-04 ADIIS/DIIS @DF-RKS iter 197: -3501.52562471241117 -1.15026e-02 8.44199e-04 ADIIS/DIIS @DF-RKS iter 198: -3502.04997440173111 -5.24350e-01 2.89599e-04 ADIIS/DIIS @DF-RKS iter 199: -3502.03901553449259 1.09589e-02 3.43335e-04 ADIIS/DIIS @DF-RKS iter 200: -3502.05079407480662 -1.17785e-02 2.92868e-04 ADIIS/DIIS PsiException: Could not converge SCF iterations in 200 iterations. Failed to converge. Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176045} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Saturday, 14 September 2024 10:55PM Process ID: 194 Host: openff-qca-qm-jw-phos-659c487567-2zgvz PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.3449569711658587, 4.107019868876921, -9.433718783073521, 0.19394383247763133, 5.380794808743247, -8.69431640881522, 0.06092413691923672, 7.906582823237071, -8.951962733960583, -2.1142920196316446, 9.048429645387145, -8.218583972129098, -4.193832402072509, 8.021450990305445, -7.24480479001611, -3.993124390501638, 5.505388041674674, -6.981214369202178, -1.8708027656979114, 4.063246932029637, -7.683036090560956, -2.268711136824588, 1.5162350441583972, -7.225863275784265, -4.575284930262403, 1.4241644045757125, -6.253462169648227, -5.696929344177327, 3.7682960516232122, -6.057353454712751, -8.263272109909062, 4.179446241573247, -5.058350070118073, -9.06980784262722, 5.808802182206809, -6.045652757659075, -8.444949025255791, 4.606673506903542, -2.1922357970568482, -8.197620780866394, 7.183547934976274, -1.657932193136673, -7.700197345018007, 8.074842087212904, 1.4267301670263017, -7.469333986078153, 10.944855816093312, 1.208584177905901, -5.304548428324459, 6.677793636012577, 2.254083794640329, -10.126489744429765, 7.160464279155412, 2.7516096387798714, -7.037966127525687, 3.459902785369151, -1.183056913327062, -11.09853605545332, 3.5120238051863404, -1.6657607958995293, -12.967031369427056, 5.338421033124254, -2.386742953811125, -11.347534906963121, 3.0319566749817124, 0.3276043937750689, -11.233856004546007, 1.2583865283780922, -3.4657930070807743, -10.36946273977386, -1.2613209955755025, -2.3486825155373716, -10.576862518699121, -3.101905555234572, -4.291355430777926, -10.02844264214699, -6.163598481009118, -3.704231446267041, -7.068051313738896, -5.710941247675163, -2.59048072571644, -4.756326958822049, -7.501330771726483, -1.6318968437466228, -2.8374495783705793, -5.109738669756903, -0.7963333551152701, -1.6801289521108178, -3.823365076129219, -2.8052193830469814, 0.40855719910773136, -2.199404437108038, -1.6900674368539037, -0.29379982326995696, -0.8667225535420374, -0.28523273614466294, 1.9925347075685516, -0.8591867816138739, -3.6822136761600013, 3.1962764370470724, 1.2609649526867357, -2.5136487242348564, 0.8477619845356921, -0.2520035467867461, -5.297223191400318, 3.908229902373436, -2.9370954514558685, -4.355466066552506, 6.238009879322641, -2.1236008808144824, -5.467067802012848, 2.983070067346267, -4.319647694442353, -5.591536736899869, 4.382952133238039, -4.1598937184719755, -1.7686092374364952, 5.9597575278602335, -3.2211330904832427, -0.8004452629370363, 5.03036368380704, -6.88523129314533, -1.9646644114816834, 7.537997370725923, -7.5887032725707915, -2.137678849877348, 8.201566118373206, -10.101916775018443, -2.3325863616545357, 6.311210342712408, -11.945995140550277, -2.395911621323492, 3.7234983404914077, -11.199794294289584, -2.279970401404407, 1.8138584436162164, -13.328613713459148, -2.4511925462127278, -0.6867563293818612, -12.90060419921228, -2.5938303654208235, 2.703820252661863, -15.51232868478829, -2.507011118914986, 3.145638378647379, -8.66878615670638, -2.034399494764279, 2.158689472691364, -3.926164952 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-10-01 12:06 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	226	65	0	27	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19806	102	37	117	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 54 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175785, 137175790, 137175791, 137175795, 137175804, 137175805, 137175807, 137175814, 137175817, 137175821, 137175823, 137175827, 137175830, 137175835, 137175836, 137175837, 137175839, 137175840, 137176017, 137176020, 137176023, 137176026, 137176028, 137176030, 137176040, 137176047, 137176048, 137176052, 137176055, 137176057, 137176058, 137176060, 137176061, 137176063, 137176067, 137176071, 137176072, 137176076, 137176077, 137176079, 137176082, 137176099, 137176125, 137176131, 137176134, 137176137, 137176138, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150, 137176153} ------------------------------------- ------------------------------------- count : 16 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175495, 137175510, 137190303, 137230744, 137589884, 137868191, 137937470, 138121478, 138136308, 138261902, 138329292, 138334756, 138430410, 138468944, 138486731} ------------------------------------- ------------------------------------- count : 6 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176044, 137176109, 137176083, 137176085, 137176089, 137176090} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 15 September 2024 04:45PM Process ID: 282 Host: openff-qca-qm-jw-phos-659c487567-2qtrm PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.7177690828713406, 3.798958973494698, -9.302319406297052, 0.4957478807995852, 5.04167944124923, -8.757801589843186, 0.33314296908554974, 7.5186502512955435, -9.272992003622042, -1.8998430925220695, 8.668118342760055, -8.75358911651989, -3.998420261705856, 7.682064773019162, -7.776972528709501, -3.75635952173637, 5.209260986723967, -7.245651523176233, -1.5704516289136838, 3.7627840197886626, -7.705117683655521, -1.9243156981468474, 1.2630127229034875, -7.017808520395043, -4.275214552326344, 1.2105139595299041, -6.149811272333814, -5.464418440286579, 3.524638730674794, -6.23209403756815, -8.091055275550369, 3.947301352682276, -5.4102129034768485, -8.878316383341192, 5.449700907137869, -6.5927284368690655, -8.44595980392384, 4.668279324036211, -2.616554776720134, -8.31204451663685, 7.289825815551237, -2.372078774864894, -8.160447365401877, 8.536535413528238, 0.6528851399368403, -7.917678343799296, 11.365318252824816, 0.13839896656376072, -5.8723072902146445, 7.2613544148264095, 1.8788165430500299, -10.726894010896924, 7.732066008578779, 1.7734804338995867, -7.066596237323759, 3.681472476384276, -1.4156414166681337, -11.095964099846233, 3.524123770114433, -2.1238222747092705, -12.982943010442074, 5.194201293652831, -3.110395285730432, -11.433636402185632, 3.232225903410099, -0.10663495660917933, -11.04986931219328, 1.101360223066659, -3.6884033672676284, -10.206327002365823, -1.2589023133694883, -2.251805146958123, -10.19309696339942, -3.304539529479882, -3.9866453946511338, -9.771951096073712, -6.285489437345222, -3.0297300359823027, -6.868547268705464, -5.8038900245476395, -1.7319237641013971, -4.690800558706514, -7.585674232693087, -0.5513299246408963, -2.7743868752467287, -5.27587380304738, 0.4809308220411158, -1.8109082691992593, -3.6736271316809206, -1.4033719776055615, 0.48327272053554526, -2.337842972606445, -0.32395356834396233, 0.05335233262626785, -1.2937194899552544, 1.398785661955191, 1.8270466488725585, -0.6661531037035344, -2.2380642988667057, 3.3133184994647737, 1.1487392880942857, -0.8827592908007551, 0.47991293319245565, 0.26129456880839375, -3.508629872273609, 3.513195431815217, -2.5922056661407598, -3.5871780216730986, 5.686991395726141, -1.5998127826930624, -4.852346341553228, 2.3603814070036315, -3.6948753222090063, -4.909365088867543, 4.314125417298281, -4.321074095610109, -1.3936703256570655, 6.068903715399348, -3.634511078404573, -0.5292669098412616, 4.831470924695416, -6.9474161329323065, -2.2604804628850195, 7.308695177590049, -7.453835250938236, -2.90404462338946, 8.00148623082724, -9.822149197327944, -3.7333095219726684, 6.169969356022537, -11.711547403902793, -3.9674053708203476, 3.611343069202073, -11.14275146616565, -3.376516121948698, 1.7818650439569956, -13.313811068897868, -3.8095264900179306, -0.7052230643782079, -12.9418145757941, -3.6233275337967537, 2.7392009405441295, -15.39390031486663, -4.393881397148935, 2.976713453972862, -8.75992407980061, -2.491373241870031, 2.344413682839825, -4.308735105400875, 0.3402414374150683, -3.182928857357361, -8.798796758178307, -2.7200959602117245, -5.375387088604568, -9.130954158870825, 1.6995259080186724, -9.507152897141749, -7.789253340653083, -5.40917009143094, -11.586349275984432, -6.894205367403332, -0.9404300205793854, -12.897942114778958, 0.7115369561685005, -4.525955073451333, -9.342197229459364, 1.627159142164597, -5.798378284048163, 4.129569831889568, 4.735516938362491, -10.173498366763223, 2.7625058383474546, 1.9047993993713603, -9.106513399865731, -1.969810874825655, 10.676338170023916, -9.20055455221152, -5.272685298505242, -0.4415032457828085, -5.474482273783289, -12.61736595785065, 6.775904266858447, -2.2219649238464845, -11.549776742381928, -1.590293560368431, -0.7032557112538905, -8.315807509472831, -1.0273791146299707, -1.42493539160058, -1.2145174742418288, -4.770626571604519, -3.061180156941286, -3.2598606208974545, -2.337260232021404, -2.04066689979885, 4.131910729150437, 2.2305761618462063, -2.1144280855272557, 5.078260901263465, -0.4921668152672396, -6.1797915289691545, 8.617167566758495, -5.895676017918855, -2.6917404355249235, 9.970798190689512, -10.172906465367666, -4.199194891839386, 6.600298856745794, -13.60277363052355, -4.6230010038637674, -1.783089715581085, -11.25060478542897, -3.2940366879209213, -1.7716534383036273, -14.505036495451142, -3.9276057184921522, 1.0754197271661676, -8.20850242344158, -1.9402573609492162], 'id': 122268015, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]', 'molecular_formula': 'C21H25N7O17P3', 'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'}, 'molecular_charge': -3.0, 'molecular_multiplicity': 1, 'name': 'C21H25N7O17P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', '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': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpktiquqvp_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-659c487567-2qtrm *** at Sun Sep 15 16:45:04 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 8 Threads, 24576 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.717769082871 3.798958973495 -9.302319406297 14.003074004430 C 0.495747880800 5.041679441249 -8.757801589843 12.000000000000 N 0.333142969086 7.518650251296 -9.272992003622 14.003074004430 C -1.899843092522 8.668118342760 -8.753589116520 12.000000000000 N -3.998420261706 7.682064773019 -7.776972528710 14.003074004430 C -3.756359521736 5.209260986724 -7.245651523176 12.000000000000 C -1.570451628914 3.762784019789 -7.705117683656 12.000000000000 N -1.924315698147 1.263012722903 -7.017808520395 14.003074004430 C -4.275214552326 1.210513959530 -6.149811272334 12.000000000000 N -5.464418440287 3.524638730675 -6.232094037568 14.003074004430 C -8.091055275550 3.947301352682 -5.410212903477 12.000000000000 H -8.878316383341 5.449700907138 -6.592728436869 1.007825032230 C -8.445959803924 4.668279324036 -2.616554776720 12.000000000000 O -8.312044516637 7.289825815551 -2.372078774865 15.994914619570 P -8.160447365402 8.536535413528 0.652885139937 30.973761998420 O -7.917678343799 11.365318252825 0.138398966564 15.994914619570 O -5.872307290215 7.261354414826 1.878816543050 15.994914619570 O -10.726894010897 7.732066008579 1.773480433900 15.994914619570 H -7.066596237324 3.681472476384 -1.415641416668 1.007825032230 C -11.095964099846 3.524123770114 -2.123822274709 12.000000000000 O -12.982943010442 5.194201293653 -3.110395285730 15.994914619570 H -11.433636402186 3.232225903410 -0.106634956609 1.007825032230 C -11.049869312193 1.101360223067 -3.688403367268 12.000000000000 C -10.206327002366 -1.258902313369 -2.251805146958 12.000000000000 O -10.193096963399 -3.304539529480 -3.986645394651 15.994914619570 P -9.771951096074 -6.285489437345 -3.029730035982 30.973761998420 O -6.868547268705 -5.803890024548 -1.731923764101 15.994914619570 P -4.690800558707 -7.585674232693 -0.551329924641 30.973761998420 O -2.774386875247 -5.275873803047 0.480930822041 15.994914619570 C -1.810908269199 -3.673627131681 -1.403371977606 12.000000000000 C 0.483272720536 -2.337842972606 -0.323953568344 12.000000000000 H 0.053352332626 -1.293719489955 1.398785661955 1.007825032230 C 1.827046648873 -0.666153103704 -2.238064298867 12.000000000000 O 3.313318499465 1.148739288094 -0.882759290801 15.994914619570 H 0.479912933192 0.261294568808 -3.508629872274 1.007825032230 C 3.513195431815 -2.592205666141 -3.587178021673 12.000000000000 O 5.686991395726 -1.599812782693 -4.852346341553 15.994914619570 H 2.360381407004 -3.694875322209 -4.909365088868 1.007825032230 C 4.314125417298 -4.321074095610 -1.393670325657 12.000000000000 H 6.068903715399 -3.634511078405 -0.529266909841 1.007825032230 N 4.831470924695 -6.947416132932 -2.260480462885 14.003074004430 C 7.308695177590 -7.453835250938 -2.904044623389 12.000000000000 C 8.001486230827 -9.822149197328 -3.733309521973 12.000000000000 C 6.169969356023 -11.711547403903 -3.967405370820 12.000000000000 C 3.611343069202 -11.142751466166 -3.376516121949 12.000000000000 C 1.781865043957 -13.313811068898 -3.809526490018 12.000000000000 N -0.705223064378 -12.941814575794 -3.623327533797 14.003074004430 O 2.739200940544 -15.393900314867 -4.393881397149 15.994914619570 C 2.976713453973 -8.759924079801 -2.491373241870 12.000000000000 O 2.344413682840 -4.308735105401 0.340241437415 15.994914619570 O -3.182928857357 -8.798796758178 -2.720095960212 15.994914619570 O -5.375387088605 -9.130954158871 1.699525908019 15.994914619570 O -9.507152897142 -7.789253340653 -5.409170091431 15.994914619570 O -11.586349275984 -6.894205367403 -0.940430020579 15.994914619570 H -12.897942114779 0.711536956169 -4.525955073451 1.007825032230 O -9.342197229459 1.627159142165 -5.798378284048 15.994914619570 H 4.129569831890 4.735516938362 -10.173498366763 1.007825032230 H 2.762505838347 1.904799399371 -9.106513399866 1.007825032230 H -1.969810874826 10.676338170024 -9.200554552212 1.007825032230 H -5.272685298505 -0.441503245783 -5.474482273783 1.007825032230 H -12.617365957851 6.775904266858 -2.221964923846 1.007825032230 H -11.549776742382 -1.590293560368 -0.703255711254 1.007825032230 H -8.315807509473 -1.027379114630 -1.424935391601 1.007825032230 H -1.214517474242 -4.770626571605 -3.061180156941 1.007825032230 H -3.259860620897 -2.337260232021 -2.040666899799 1.007825032230 H 4.131910729150 2.230576161846 -2.114428085527 1.007825032230 H 5.078260901263 -0.492166815267 -6.179791528969 1.007825032230 H 8.617167566758 -5.895676017919 -2.691740435525 1.007825032230 H 9.970798190690 -10.172906465368 -4.199194891839 1.007825032230 H 6.600298856746 -13.602773630524 -4.623001003864 1.007825032230 H -1.783089715581 -11.250604785429 -3.294036687921 1.007825032230 H -1.771653438304 -14.505036495451 -3.927605718492 1.007825032230 H 1.075419727166 -8.208502423442 -1.940257360949 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00148 B = 0.00109 C = 0.00084 [cm^-1] Rotational constants: A = 44.42193 B = 32.76951 C = 25.08591 [MHz] Nuclear repulsion = 7532.907157484033632 Charge = -3 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 344 Number of basis functions: 734 Number of Cartesian functions: 782 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1469835 Total Blocks = 10068 Max Points = 256 Max Functions = 398 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 9.773 GiB; user supplied 9.773 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 10007 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 44.4220 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 1389 Number of basis functions: 4257 Number of Cartesian functions: 5066 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 5.028 [GiB]. Minimum eigenvalue in the overlap matrix is 7.7431955072E-04. Reciprocal condition number of the overlap matrix is 1.0787330571E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 734 734 ------------------------- Total 734 734 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -3501.52743819914531 -3.50153e+03 0.00000e+00 @DF-RKS iter 1: -3498.93673240152111 2.59071e+00 3.53762e-03 ADIIS/DIIS @DF-RKS iter 2: -3457.43019855615512 4.15065e+01 7.38913e-03 ADIIS/DIIS @DF-RKS iter 3: -3312.15401724049889 1.45276e+02 1.49330e-02 ADIIS/DIIS @DF-RKS iter 4: -3479.57741351537561 -1.67423e+02 5.72316e-03 ADIIS/DIIS @DF-RKS iter 5: -3501.58552868540210 -2.20081e+01 1.25373e-03 ADIIS/DIIS @DF-RKS iter 6: -3501.79446155198139 -2.08933e-01 9.86057e-04 ADIIS/DIIS @DF-RKS iter 7: -3501.96939665392256 -1.74935e-01 5.60244e-04 ADIIS/DIIS @DF-RKS iter 8: -3502.03555009981528 -6.61534e-02 3.54547e-04 ADIIS/DIIS @DF-RKS iter 9: -3498.46329191745917 3.57226e+00 2.11274e-03 ADIIS/DIIS @DF-RKS iter 10: -3498.67039920103844 -2.07107e-01 2.01769e-03 ADIIS/DIIS @DF-RKS iter 11: -3501.46817264253195 -2.79777e+00 9.43311e-04 ADIIS/DIIS @DF-RKS iter 12: -3502.03962094453345 -5.71448e-01 3.47835e-04 ADIIS/DIIS @DF-RKS iter 13: -3501.52021194695772 5.19409e-01 8.56448e-04 ADIIS/DIIS @DF-RKS iter 14: -3501.52810347004061 -7.89152e-03 8.40756e-04 ADIIS/DIIS @DF-RKS iter 15: -3502.05402572750563 -5.25922e-01 2.69340e-04 ADIIS/DIIS @DF-RKS iter 16: -3501.50847934251760 5.45546e-01 8.71268e-04 ADIIS/DIIS @DF-RKS iter 17: -3501.50590548232549 2.57386e-03 8.79102e-04 ADIIS/DIIS @DF-RKS iter 18: -3501.51099510945096 -5.08963e-03 8.69470e-04 ADIIS/DIIS @DF-RKS iter 19: -3501.50914138934240 1.85372e-03 8.72302e-04 ADIIS/DIIS @DF-RKS iter 20: -3501.50471075323640 4.43064e-03 8.79944e-04 ADIIS/DIIS @DF-RKS iter 21: -3501.50479041882727 -7.96656e-05 8.79860e-04 ADIIS/DIIS @DF-RKS iter 22: -3501.50193128181218 2.85914e-03 8.84458e-04 ADIIS/DIIS @DF-RKS iter 23: -3501.52274008210816 -2.08088e-02 8.52174e-04 ADIIS/DIIS @DF-RKS iter 24: -3501.53107830675208 -8.33822e-03 8.45325e-04 ADIIS/DIIS @DF-RKS iter 25: -3501.67573658466017 -1.44658e-01 8.27184e-04 ADIIS/DIIS @DF-RKS iter 26: -3486.63004238204485 1.50457e+01 4.37456e-03 ADIIS/DIIS @DF-RKS iter 27: -3501.56209707814787 -1.49321e+01 1.35322e-03 ADIIS/DIIS @DF-RKS iter 28: -3501.85362997021684 -2.91533e-01 8.17332e-04 ADIIS/DIIS @DF-RKS iter 29: -3501.95702967050192 -1.03400e-01 6.03831e-04 ADIIS/DIIS @DF-RKS iter 30: -3502.02513159824593 -6.81019e-02 4.03034e-04 ADIIS/DIIS @DF-RKS iter 31: -3498.57748174792550 3.44765e+00 2.06484e-03 ADIIS/DIIS @DF-RKS iter 32: -3501.46558808302825 -2.88811e+00 9.47018e-04 ADIIS/DIIS @DF-RKS iter 33: -3501.48802288073239 -2.24348e-02 9.09809e-04 ADIIS/DIIS @DF-RKS iter 34: -3498.47679470241974 3.01123e+00 2.07785e-03 ADIIS/DIIS @DF-RKS iter 35: -3501.50447245455916 -3.02768e+00 8.81843e-04 ADIIS/DIIS @DF-RKS iter 36: -3501.51983053642789 -1.53581e-02 8.54299e-04 ADIIS/DIIS @DF-RKS iter 37: -3502.03275113191194 -5.12921e-01 3.69945e-04 ADIIS/DIIS @DF-RKS iter 38: -3501.49006408850209 5.42687e-01 9.08647e-04 ADIIS/DIIS @DF-RKS iter 39: -3502.03171656332051 -5.41652e-01 3.77977e-04 ADIIS/DIIS @DF-RKS iter 40: -3502.00173215315272 2.99844e-02 4.79159e-04 ADIIS/DIIS @DF-RKS iter 41: -3502.03109776064639 -2.93656e-02 3.77031e-04 ADIIS/DIIS @DF-RKS iter 42: -3493.68618525701049 8.34491e+00 2.97689e-03 ADIIS/DIIS @DF-RKS iter 43: -3498.49385045903273 -4.80767e+00 2.10938e-03 ADIIS/DIIS @DF-RKS iter 44: -3498.47887641527495 1.49740e-02 2.12368e-03 ADIIS/DIIS @DF-RKS iter 45: -3498.46886661899907 1.00098e-02 2.12952e-03 ADIIS/DIIS @DF-RKS iter 46: -3498.48122539910173 -1.23588e-02 2.12157e-03 ADIIS/DIIS @DF-RKS iter 47: -3501.44841871613880 -2.96719e+00 9.72261e-04 ADIIS/DIIS @DF-RKS iter 48: -3501.50130740512895 -5.28887e-02 8.88635e-04 ADIIS/DIIS @DF-RKS iter 49: -3501.50162219521644 -3.14790e-04 8.86815e-04 ADIIS/DIIS @DF-RKS iter 50: -3502.03428078771003 -5.32659e-01 3.69350e-04 ADIIS/DIIS @DF-RKS iter 51: -3502.03787223958352 -3.59145e-03 3.47057e-04 ADIIS/DIIS @DF-RKS iter 52: -3502.04113556327911 -3.26332e-03 3.33633e-04 ADIIS/DIIS @DF-RKS iter 53: -3502.04482921470799 -3.69365e-03 3.16320e-04 ADIIS/DIIS @DF-RKS iter 54: -3498.68771288543803 3.35712e+00 2.00352e-03 ADIIS/DIIS @DF-RKS iter 55: -3498.67819919160502 9.51369e-03 2.01032e-03 ADIIS/DIIS @DF-RKS iter 56: -3498.72125584369542 -4.30567e-02 1.97539e-03 ADIIS/DIIS @DF-RKS iter 57: -3498.70299487300053 1.82610e-02 1.98934e-03 ADIIS/DIIS @DF-RKS iter 58: -3498.66702119956426 3.59737e-02 2.00945e-03 ADIIS/DIIS @DF-RKS iter 59: -3498.66232973714841 4.69146e-03 2.01632e-03 ADIIS/DIIS @DF-RKS iter 60: -3498.45837172334586 2.03958e-01 2.11227e-03 ADIIS/DIIS @DF-RKS iter 61: -3501.43274747046780 -2.97438e+00 1.01554e-03 ADIIS/DIIS @DF-RKS iter 62: -3502.05323767457912 -6.20490e-01 2.77472e-04 ADIIS/DIIS @DF-RKS iter 63: -3501.51529897619412 5.37939e-01 8.61666e-04 ADIIS/DIIS @DF-RKS iter 64: -3501.50967272884145 5.62625e-03 8.73273e-04 ADIIS/DIIS @DF-RKS iter 65: -3501.51820344501220 -8.53072e-03 8.58191e-04 ADIIS/DIIS @DF-RKS iter 66: -3501.52852128448694 -1.03178e-02 8.41305e-04 ADIIS/DIIS @DF-RKS iter 67: -3502.05499355865049 -5.26472e-01 2.67955e-04 ADIIS/DIIS @DF-RKS iter 68: -3502.05308564579536 1.90791e-03 2.76649e-04 ADIIS/DIIS @DF-RKS iter 69: -3502.05206800146152 1.01764e-03 2.81160e-04 ADIIS/DIIS @DF-RKS iter 70: -3501.80713539043609 2.44933e-01 7.55318e-04 ADIIS/DIIS @DF-RKS iter 71: -3501.48649956353847 3.20636e-01 9.14301e-04 ADIIS/DIIS @DF-RKS iter 72: -3498.70297799711898 2.78352e+00 1.99731e-03 ADIIS/DIIS @DF-RKS iter 73: -3501.46423059815152 -2.76125e+00 9.49415e-04 ADIIS/DIIS @DF-RKS iter 74: -3501.47900280861950 -1.47722e-02 9.24088e-04 ADIIS/DIIS @DF-RKS iter 75: -3498.71256228678249 2.76644e+00 1.98251e-03 ADIIS/DIIS @DF-RKS iter 76: -3498.72645279884864 -1.38905e-02 1.97900e-03 ADIIS/DIIS @DF-RKS iter 77: -3501.50490590163008 -2.77845e+00 8.88151e-04 ADIIS/DIIS @DF-RKS iter 78: -3501.53264288212858 -2.77370e-02 8.55368e-04 ADIIS/DIIS @DF-RKS iter 79: -3501.52466742658362 7.97546e-03 8.53510e-04 ADIIS/DIIS @DF-RKS iter 80: -3501.61264479101601 -8.79774e-02 1.23456e-03 ADIIS/DIIS @DF-RKS iter 81: -3501.88669982612100 -2.74055e-01 7.59810e-04 ADIIS/DIIS @DF-RKS iter 82: -3501.94996341919250 -6.32636e-02 6.21282e-04 ADIIS/DIIS @DF-RKS iter 83: -3502.03437850722685 -8.44151e-02 3.66352e-04 ADIIS/DIIS @DF-RKS iter 84: -3498.73157054791409 3.30281e+00 1.96530e-03 ADIIS/DIIS @DF-RKS iter 85: -3498.68940489468059 4.21657e-02 1.99253e-03 ADIIS/DIIS @DF-RKS iter 86: -3498.69594724384251 -6.54235e-03 1.99633e-03 ADIIS/DIIS @DF-RKS iter 87: -3498.72977916842729 -3.38319e-02 1.96553e-03 ADIIS/DIIS @DF-RKS iter 88: -3498.72247414114281 7.30503e-03 1.96831e-03 ADIIS/DIIS @DF-RKS iter 89: -3498.70542882160316 1.70453e-02 1.97830e-03 ADIIS/DIIS @DF-RKS iter 90: -3498.55199585290075 1.53433e-01 2.06987e-03 ADIIS/DIIS @DF-RKS iter 91: -3498.51329868865878 3.86972e-02 2.09577e-03 ADIIS/DIIS @DF-RKS iter 92: -3498.75359070929153 -2.40292e-01 2.02258e-03 ADIIS/DIIS @DF-RKS iter 93: -3502.05508501884697 -3.30149e+00 2.53538e-04 ADIIS/DIIS @DF-RKS iter 94: -3501.48725465958114 5.67830e-01 9.12936e-04 ADIIS/DIIS @DF-RKS iter 95: -3501.52903821983182 -4.17836e-02 8.33265e-04 ADIIS/DIIS @DF-RKS iter 96: -3502.04862694940448 -5.19589e-01 3.06788e-04 ADIIS/DIIS @DF-RKS iter 97: -3501.55481748843113 4.93809e-01 8.44850e-04 ADIIS/DIIS @DF-RKS iter 98: -3501.60880277336219 -5.39853e-02 8.42418e-04 ADIIS/DIIS @DF-RKS iter 99: -3502.05431996162451 -4.45517e-01 2.68935e-04 ADIIS/DIIS @DF-RKS iter 100: -3501.52645976017811 5.27860e-01 8.47657e-04 ADIIS/DIIS @DF-RKS iter 101: -3501.52159691671568 4.86284e-03 8.56797e-04 ADIIS/DIIS @DF-RKS iter 102: -3501.51293361838952 8.66330e-03 8.68584e-04 ADIIS/DIIS @DF-RKS iter 103: -3501.51092425014212 2.00937e-03 8.71691e-04 ADIIS/DIIS @DF-RKS iter 104: -3501.51264031199480 -1.71606e-03 8.68010e-04 ADIIS/DIIS @DF-RKS iter 105: -3501.51045864613889 2.18167e-03 8.70385e-04 ADIIS/DIIS @DF-RKS iter 106: -3501.50050556293672 9.95308e-03 8.87805e-04 ADIIS/DIIS @DF-RKS iter 107: -3501.50786125195464 -7.35569e-03 8.78262e-04 ADIIS/DIIS @DF-RKS iter 108: -3502.05642027557406 -5.48559e-01 2.68446e-04 ADIIS/DIIS @DF-RKS iter 109: -3502.05483966383144 1.58061e-03 2.75093e-04 ADIIS/DIIS @DF-RKS iter 110: -3502.05318486900887 1.65479e-03 2.81509e-04 ADIIS/DIIS @DF-RKS iter 111: -3501.52669158943627 5.26493e-01 8.71588e-04 ADIIS/DIIS @DF-RKS iter 112: -3501.48867889403755 3.80127e-02 9.14445e-04 ADIIS/DIIS @DF-RKS iter 113: -3501.48169886152164 6.98003e-03 9.24198e-04 ADIIS/DIIS @DF-RKS iter 114: -3501.48907907895864 -7.38022e-03 9.13321e-04 ADIIS/DIIS @DF-RKS iter 115: -3501.48402078752315 5.05829e-03 9.23058e-04 ADIIS/DIIS @DF-RKS iter 116: -3501.48415474848889 -1.33961e-04 9.24037e-04 ADIIS/DIIS @DF-RKS iter 117: -3501.47861322456220 5.54152e-03 9.31867e-04 ADIIS/DIIS @DF-RKS iter 118: -3501.53113024274171 -5.25170e-02 8.68595e-04 ADIIS/DIIS @DF-RKS iter 119: -3501.55160357657815 -2.04733e-02 8.62908e-04 ADIIS/DIIS @DF-RKS iter 120: -3501.54784227711843 3.76130e-03 8.51017e-04 ADIIS/DIIS @DF-RKS iter 121: -3498.21103413442279 3.33681e+00 2.45058e-03 ADIIS/DIIS @DF-RKS iter 122: -3501.83876037043046 -3.62773e+00 9.15554e-04 ADIIS/DIIS @DF-RKS iter 123: -3501.95913200191899 -1.20372e-01 6.01917e-04 ADIIS/DIIS @DF-RKS iter 124: -3502.01019740608217 -5.10654e-02 4.48245e-04 ADIIS/DIIS @DF-RKS iter 125: -3502.03788610897846 -2.76887e-02 3.50030e-04 ADIIS/DIIS @DF-RKS iter 126: -3501.47579361977978 5.62092e-01 9.28745e-04 ADIIS/DIIS @DF-RKS iter 127: -3501.47937433729612 -3.58072e-03 9.23005e-04 ADIIS/DIIS @DF-RKS iter 128: -3501.48516451017667 -5.79017e-03 9.13542e-04 ADIIS/DIIS @DF-RKS iter 129: -3501.48579149039551 -6.26980e-04 9.12184e-04 ADIIS/DIIS @DF-RKS iter 130: -3501.49816044703539 -1.23690e-02 8.90458e-04 ADIIS/DIIS @DF-RKS iter 131: -3501.50251996583756 -4.35952e-03 8.84325e-04 ADIIS/DIIS @DF-RKS iter 132: -3502.04823845011151 -5.45718e-01 3.03704e-04 ADIIS/DIIS @DF-RKS iter 133: -3501.50959884908343 5.38640e-01 8.76333e-04 ADIIS/DIIS @DF-RKS iter 134: -3502.03337332692172 -5.23774e-01 3.66980e-04 ADIIS/DIIS @DF-RKS iter 135: -3502.03073430424411 2.63902e-03 3.78155e-04 ADIIS/DIIS @DF-RKS iter 136: -3502.02582131393183 4.91299e-03 3.98743e-04 ADIIS/DIIS @DF-RKS iter 137: -3502.05237288804074 -2.65516e-02 2.80838e-04 ADIIS/DIIS @DF-RKS iter 138: -3501.48315426437239 5.69219e-01 9.15653e-04 ADIIS/DIIS @DF-RKS iter 139: -3498.47204936747721 3.01110e+00 2.09606e-03 ADIIS/DIIS @DF-RKS iter 140: -3498.53580466770518 -6.37553e-02 2.03963e-03 ADIIS/DIIS @DF-RKS iter 141: -3498.55580717423709 -2.00025e-02 2.02809e-03 ADIIS/DIIS @DF-RKS iter 142: -3501.47372185652011 -2.91791e+00 9.33184e-04 ADIIS/DIIS @DF-RKS iter 143: -3501.48366302358545 -9.94117e-03 9.15660e-04 ADIIS/DIIS @DF-RKS iter 144: -3501.48663373130239 -2.97071e-03 9.09394e-04 ADIIS/DIIS @DF-RKS iter 145: -3501.48731788350551 -6.84152e-04 9.08371e-04 ADIIS/DIIS @DF-RKS iter 146: -3501.49485598527372 -7.53810e-03 8.98509e-04 ADIIS/DIIS @DF-RKS iter 147: -3501.52181284036715 -2.69569e-02 8.51105e-04 ADIIS/DIIS @DF-RKS iter 148: -3501.56433812370597 -4.25253e-02 1.30305e-03 ADIIS/DIIS @DF-RKS iter 149: -3501.90074641265073 -3.36408e-01 7.37045e-04 ADIIS/DIIS @DF-RKS iter 150: -3501.95602379731235 -5.52774e-02 6.06034e-04 ADIIS/DIIS @DF-RKS iter 151: -3502.00236815492872 -4.63444e-02 4.79527e-04 ADIIS/DIIS @DF-RKS iter 152: -3501.45691736840763 5.45451e-01 9.59057e-04 ADIIS/DIIS @DF-RKS iter 153: -3498.70946316639493 2.74745e+00 1.97498e-03 ADIIS/DIIS @DF-RKS iter 154: -3498.69189366647652 1.75695e-02 1.98961e-03 ADIIS/DIIS @DF-RKS iter 155: -3501.45727424959614 -2.76538e+00 9.56585e-04 ADIIS/DIIS @DF-RKS iter 156: -3498.64956291997260 2.80771e+00 2.01102e-03 ADIIS/DIIS @DF-RKS iter 157: -3498.68673472730052 -3.71718e-02 1.98981e-03 ADIIS/DIIS @DF-RKS iter 158: -3501.48417433273016 -2.79744e+00 9.13633e-04 ADIIS/DIIS @DF-RKS iter 159: -3501.50990204902018 -2.57277e-02 8.72000e-04 ADIIS/DIIS @DF-RKS iter 160: -3502.02467615216210 -5.14774e-01 3.97427e-04 ADIIS/DIIS @DF-RKS iter 161: -3502.02957509124781 -4.89894e-03 3.82942e-04 ADIIS/DIIS @DF-RKS iter 162: -3502.03476849526123 -5.19340e-03 3.59643e-04 ADIIS/DIIS @DF-RKS iter 163: -3502.05203448848079 -1.72660e-02 2.76721e-04 ADIIS/DIIS @DF-RKS iter 164: -3498.69563089072517 3.35640e+00 1.99420e-03 ADIIS/DIIS @DF-RKS iter 165: -3498.70927593240231 -1.36450e-02 1.98221e-03 ADIIS/DIIS @DF-RKS iter 166: -3498.69203804762674 1.72379e-02 1.99891e-03 ADIIS/DIIS @DF-RKS iter 167: -3498.69616806943532 -4.13002e-03 1.99653e-03 ADIIS/DIIS @DF-RKS iter 168: -3498.70698275923951 -1.08147e-02 1.98860e-03 ADIIS/DIIS @DF-RKS iter 169: -3498.72058931746642 -1.36066e-02 1.97762e-03 ADIIS/DIIS @DF-RKS iter 170: -3498.60855809271152 1.12031e-01 2.04774e-03 ADIIS/DIIS @DF-RKS iter 171: -3498.71395240435550 -1.05394e-01 1.97783e-03 ADIIS/DIIS @DF-RKS iter 172: -3501.45094161866882 -2.73699e+00 9.74421e-04 ADIIS/DIIS @DF-RKS iter 173: -3501.51340476262340 -6.24631e-02 8.64334e-04 ADIIS/DIIS @DF-RKS iter 174: -3501.76105880419755 -2.47654e-01 1.03222e-03 ADIIS/DIIS @DF-RKS iter 175: -3501.94976991108479 -1.88711e-01 6.20961e-04 ADIIS/DIIS @DF-RKS iter 176: -3501.99308023483673 -4.33103e-02 5.04043e-04 ADIIS/DIIS @DF-RKS iter 177: -3502.03502027254490 -4.19400e-02 3.67137e-04 ADIIS/DIIS @DF-RKS iter 178: -3501.47200544211955 5.63015e-01 9.34599e-04 ADIIS/DIIS @DF-RKS iter 179: -3498.70244093725069 2.76956e+00 1.99852e-03 ADIIS/DIIS @DF-RKS iter 180: -3498.69558005813860 6.86088e-03 1.99375e-03 ADIIS/DIIS @DF-RKS iter 181: -3498.69740964308630 -1.82958e-03 1.98861e-03 ADIIS/DIIS @DF-RKS iter 182: -3501.45228289827674 -2.75487e+00 9.71442e-04 ADIIS/DIIS @DF-RKS iter 183: -3498.65383491143803 2.79845e+00 2.02002e-03 ADIIS/DIIS @DF-RKS iter 184: -3501.50225646300532 -2.84842e+00 8.88428e-04 ADIIS/DIIS @DF-RKS iter 185: -3502.04626099662892 -5.44005e-01 3.07268e-04 ADIIS/DIIS @DF-RKS iter 186: -3502.05134800443147 -5.08701e-03 2.85956e-04 ADIIS/DIIS @DF-RKS iter 187: -3502.04960054821140 1.74746e-03 2.94614e-04 ADIIS/DIIS @DF-RKS iter 188: -3502.05237261179036 -2.77206e-03 2.78268e-04 ADIIS/DIIS @DF-RKS iter 189: -3501.49217940452490 5.60193e-01 8.99698e-04 ADIIS/DIIS @DF-RKS iter 190: -3501.47377820401243 1.84012e-02 9.31175e-04 ADIIS/DIIS @DF-RKS iter 191: -3498.63439864706288 2.83938e+00 2.03787e-03 ADIIS/DIIS @DF-RKS iter 192: -3498.64121493493576 -6.81629e-03 2.03263e-03 ADIIS/DIIS @DF-RKS iter 193: -3498.64902629078551 -7.81136e-03 2.02909e-03 ADIIS/DIIS @DF-RKS iter 194: -3498.63637024508625 1.26560e-02 2.03633e-03 ADIIS/DIIS @DF-RKS iter 195: -3501.48105596169580 -2.84469e+00 9.18750e-04 ADIIS/DIIS @DF-RKS iter 196: -3501.51412211843990 -3.30662e-02 8.64671e-04 ADIIS/DIIS @DF-RKS iter 197: -3501.52562471241117 -1.15026e-02 8.44199e-04 ADIIS/DIIS @DF-RKS iter 198: -3502.04997440173111 -5.24350e-01 2.89599e-04 ADIIS/DIIS @DF-RKS iter 199: -3502.03901553449259 1.09589e-02 3.43335e-04 ADIIS/DIIS @DF-RKS iter 200: -3502.05079407480662 -1.17785e-02 2.92868e-04 ADIIS/DIIS PsiException: Could not converge SCF iterations in 200 iterations. Failed to converge. Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176045} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Saturday, 14 September 2024 10:55PM Process ID: 194 Host: openff-qca-qm-jw-phos-659c487567-2zgvz PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 24.0 GiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0], [14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0], [22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0], [30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0], [33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0], [38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0], [42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0], [45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [2.3449569711658587, 4.107019868876921, -9.433718783073521, 0.19394383247763133, 5.380794808743247, -8.69431640881522, 0.06092413691923672, 7.906582823237071, -8.951962733960583, -2.1142920196316446, 9.048429645387145, -8.218583972129098, -4.193832402072509, 8.021450990305445, -7.24480479001611, -3.993124390501638, 5.505388041674674, -6.981214369202178, -1.8708027656979114, 4.063246932029637, -7.683036090560956, -2.268711136824588, 1.5162350441583972, -7.225863275784265, -4.575284930262403, 1.4241644045757125, -6.253462169648227, -5.696929344177327, 3.7682960516232122, -6.057353454712751, -8.263272109909062, 4.179446241573247, -5.058350070118073, -9.06980784262722, 5.808802182206809, -6.045652757659075, -8.444949025255791, 4.606673506903542, -2.1922357970568482, -8.197620780866394, 7.183547934976274, -1.657932193136673, -7.700197345018007, 8.074842087212904, 1.4267301670263017, -7.469333986078153, 10.944855816093312, 1.208584177905901, -5.304548428324459, 6.677793636012577, 2.254083794640329, -10.126489744429765, 7.160464279155412, 2.7516096387798714, -7.037966127525687, 3.459902785369151, -1.183056913327062, -11.09853605545332, 3.5120238051863404, -1.6657607958995293, -12.967031369427056, 5.338421033124254, -2.386742953811125, -11.347534906963121, 3.0319566749817124, 0.3276043937750689, -11.233856004546007, 1.2583865283780922, -3.4657930070807743, -10.36946273977386, -1.2613209955755025, -2.3486825155373716, -10.576862518699121, -3.101905555234572, -4.291355430777926, -10.02844264214699, -6.163598481009118, -3.704231446267041, -7.068051313738896, -5.710941247675163, -2.59048072571644, -4.756326958822049, -7.501330771726483, -1.6318968437466228, -2.8374495783705793, -5.109738669756903, -0.7963333551152701, -1.6801289521108178, -3.823365076129219, -2.8052193830469814, 0.40855719910773136, -2.199404437108038, -1.6900674368539037, -0.29379982326995696, -0.8667225535420374, -0.28523273614466294, 1.9925347075685516 --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-10-02 12:04 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	228	55	0	35	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19900	117	0	127	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 52 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175785, 137175790, 137175791, 137175795, 137175804, 137175805, 137175807, 137175814, 137175817, 137175821, 137175823, 137175827, 137175830, 137175835, 137175836, 137175837, 137175839, 137175840, 137176017, 137176020, 137176023, 137176038, 137176040, 137176047, 137176048, 137176052, 137176055, 137176057, 137176058, 137176060, 137176061, 137176063, 137176067, 137176071, 137176072, 137176076, 137176077, 137176079, 137176082, 137176099, 137176125, 137176131, 137176134, 137176137, 137176138, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150, 137176153} ------------------------------------- ------------------------------------- count : 22 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175495, 137190303, 137230744, 137589884, 137706489, 137868191, 137937470, 138112638, 138121478, 138136308, 138252264, 138306029, 138306030, 138329292, 138334340, 138334756, 138430410, 138468944, 138486731, 138495987, 138495993} ------------------------------------- ------------------------------------- count : 7 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176044, 137176109, 137176083, 137176085, 137176089, 137176090, 137176095} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 02 October 2024 05:44AM Process ID: 9738 Host: openff-qca-qm-jw-phos-dc7495cbc-sxbpn PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.050848674847844, -8.258272132393829, -2.1622532902439358, -6.206082560919487, -7.896386394522064, -0.35481488718879783, -5.475518495719346, -9.90776376911806, 1.0178674306477653, -3.6858938099572454, -9.45445719394326, 2.802419585521245, -2.494597616724919, -7.316913265914547, 3.3735536859169786, -3.223944731503335, -5.340787842216225, 1.9313930755839863, -5.129405157866857, -5.514272340627515, 0.07066957691176705, -5.566930944348571, -3.1949058541836712, -1.0351854307162778, -3.9458618703959574, -1.6817886490441907, 0.1360435510724859, -2.472088186139032, -2.853705675516366, 1.950344453294376, -0.5433163084136928, -1.646552592655757, 3.6299277000551102, -0.13522631820972594, -3.0380570753552374, 5.099886450423157, 1.9463443685298845, -0.9552712237532874, 2.298425716396257, 3.464947345392215, -3.1616400744561624, 1.9875772976925623, 1.5683867935411082, -0.07271179898451267, 0.4591081740639122, 2.900658507863263, 1.0532206298404936, 4.199172223311337, 3.5500965964074864, -0.23740963900797626, 6.37040163615148, 5.670802373446373, 1.1568355650253963, 8.685815176584551, 5.8596446373108435, -1.0370873630562507, 10.576388035437981, 4.200823085933564, 3.5008823180632924, 9.583874682816313, 8.053995551130981, 1.677196596471222, 7.100574252537592, 4.43077540958748, 2.2296846722456802, 3.414627490794013, 0.43641043921860195, 2.628580261153305, 4.4665381019904915, -0.5771603681472084, 4.31810488474603, 2.303817700049412, 1.0187691954347826, 6.338588053947992, 1.565366987253956, -0.2765222085245219, 8.52406402470262, -0.3750352099380257, -0.8123386089608622, 6.584857793397154, -2.81033959370957, -1.9589133839135993, 6.464842981438318, -5.705977765455466, -1.1546042176665312, 3.3921426827508, -6.202361957418033, 1.4588455986423792, 2.833176359966503, -6.0099395799417, -0.4168113323961848, 8.069096592480763, -7.494391879620564, -4.800045047503295, 6.485342083162392, -5.771872233519152, 1.800695358535119, 10.362473450598378, -0.970957267001675, -2.771766199738336, 9.368720980461926, 0.712697468835677, 0.5024571038701022, 3.577762508385799, 6.298316800083295, -1.5503361269737517, 0.600320212726274, 4.622073157574503, -8.447200954022394, -10.049718496504086, -2.6781542754465884, -8.265522806188507, -6.835180678842006, -3.417061276786646, -3.1554445696209443, -11.104948807987537, 3.919892569395992, -3.7243114774269124, 0.31034999384318473, -0.2638191390020648, 5.180696241897068, -2.6195892529925056, 2.340130046338018, -2.40921721356076, 5.0510934886793395, 2.954947344975926, -0.9871785427011612, 3.157314192497816, 0.6381334644868304, 1.688933704845351, 0.7912511660521512, -6.323629753641653, 2.1947410472930984, 3.307417796085782, -4.128911882063932, 2.5646221593711793, 3.886050533943389, -7.423783835477872], 'id': 122268031, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpghlwif5f_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-sxbpn *** at Wed Oct 2 05:44:27 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.050848674848 -8.258272132394 -2.162253290244 14.003074004430 C -6.206082560919 -7.896386394522 -0.354814887189 12.000000000000 N -5.475518495719 -9.907763769118 1.017867430648 14.003074004430 C -3.685893809957 -9.454457193943 2.802419585521 12.000000000000 N -2.494597616725 -7.316913265915 3.373553685917 14.003074004430 C -3.223944731503 -5.340787842216 1.931393075584 12.000000000000 C -5.129405157867 -5.514272340628 0.070669576912 12.000000000000 N -5.566930944349 -3.194905854184 -1.035185430716 14.003074004430 C -3.945861870396 -1.681788649044 0.136043551072 12.000000000000 N -2.472088186139 -2.853705675516 1.950344453294 14.003074004430 C -0.543316308414 -1.646552592656 3.629927700055 12.000000000000 H -0.135226318210 -3.038057075355 5.099886450423 1.007825032230 C 1.946344368530 -0.955271223753 2.298425716396 12.000000000000 O 3.464947345392 -3.161640074456 1.987577297693 15.994914619570 H 1.568386793541 -0.072711798985 0.459108174064 1.007825032230 C 2.900658507863 1.053220629840 4.199172223311 12.000000000000 O 3.550096596407 -0.237409639008 6.370401636151 15.994914619570 P 5.670802373446 1.156835565025 8.685815176585 30.973761998420 O 5.859644637311 -1.037087363056 10.576388035438 15.994914619570 O 4.200823085934 3.500882318063 9.583874682816 15.994914619570 O 8.053995551131 1.677196596471 7.100574252538 15.994914619570 H 4.430775409587 2.229684672246 3.414627490794 1.007825032230 C 0.436410439219 2.628580261153 4.466538101990 12.000000000000 C -0.577160368147 4.318104884746 2.303817700049 12.000000000000 O 1.018769195435 6.338588053948 1.565366987254 15.994914619570 P -0.276522208525 8.524064024703 -0.375035209938 30.973761998420 O -0.812338608961 6.584857793397 -2.810339593710 15.994914619570 P -1.958913383914 6.464842981438 -5.705977765455 30.973761998420 O -1.154604217667 3.392142682751 -6.202361957418 15.994914619570 C 1.458845598642 2.833176359967 -6.009939579942 12.000000000000 O -0.416811332396 8.069096592481 -7.494391879621 15.994914619570 O -4.800045047503 6.485342083162 -5.771872233519 15.994914619570 O 1.800695358535 10.362473450598 -0.970957267002 15.994914619570 O -2.771766199738 9.368720980462 0.712697468836 15.994914619570 H 0.502457103870 3.577762508386 6.298316800083 1.007825032230 O -1.550336126974 0.600320212726 4.622073157575 15.994914619570 H -8.447200954022 -10.049718496504 -2.678154275447 1.007825032230 H -8.265522806189 -6.835180678842 -3.417061276787 1.007825032230 H -3.155444569621 -11.104948807988 3.919892569396 1.007825032230 H -3.724311477427 0.310349993843 -0.263819139002 1.007825032230 H 5.180696241897 -2.619589252993 2.340130046338 1.007825032230 H -2.409217213561 5.051093488679 2.954947344976 1.007825032230 H -0.987178542701 3.157314192498 0.638133464487 1.007825032230 H 1.688933704845 0.791251166052 -6.323629753642 1.007825032230 H 2.194741047293 3.307417796086 -4.128911882064 1.007825032230 H 2.564622159371 3.886050533943 -7.423783835478 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00326 B = 0.00279 C = 0.00174 [cm^-1] Rotational constants: A = 97.80006 B = 83.77194 C = 52.23332 [MHz] Nuclear repulsion = 4103.405650526800855 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of Cartesian functions: 520 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 939245 Total Blocks = 6529 Max Points = 256 Max Functions = 332 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 3.398 GiB; user supplied 18.672 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 19120 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.4449 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 923 Number of basis functions: 2847 Number of Cartesian functions: 3398 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 5.328 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2200337033E-04. Reciprocal condition number of the overlap matrix is 1.2940365322E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 488 488 ------------------------- Total 488 488 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2702.91141424025545 -2.70291e+03 0.00000e+00 @DF-RKS iter 1: -2701.21570039246399 1.69571e+00 4.76630e-03 DIIS/ADIIS @DF-RKS iter 2: -2683.93994904670808 1.72758e+01 8.91953e-03 DIIS/ADIIS @DF-RKS iter 3: -2659.22274976117751 2.47172e+01 1.14136e-02 DIIS/ADIIS @DF-RKS iter 4: -2700.53254257557182 -4.13098e+01 3.27851e-03 DIIS/ADIIS @DF-RKS iter 5: -2703.51422079017584 -2.98168e+00 1.10710e-03 DIIS/ADIIS @DF-RKS iter 6: -2703.59139431439598 -7.71735e-02 8.20822e-04 DIIS/ADIIS @DF-RKS iter 7: -2703.65706986122905 -6.56755e-02 3.97402e-04 DIIS/ADIIS @DF-RKS iter 8: -2703.66853234382461 -1.14625e-02 2.69780e-04 DIIS/ADIIS @DF-RKS iter 9: -2703.67635538389140 -7.82304e-03 1.68138e-04 DIIS/ADIIS @DF-RKS iter 10: -2703.68003604891146 -3.68067e-03 6.03728e-05 DIIS @DF-RKS iter 11: -2703.68042691740266 -3.90868e-04 1.47891e-05 DIIS @DF-RKS iter 12: -2703.68044615828921 -1.92409e-05 8.92730e-06 DIIS @DF-RKS iter 13: -2703.68045450593218 -8.34764e-06 1.49510e-06 DIIS @DF-RKS iter 14: -2703.68045475364625 -2.47714e-07 7.63254e-07 DIIS @DF-RKS iter 15: -2703.68045486490064 -1.11254e-07 2.38374e-07 DIIS @DF-RKS iter 16: -2703.68045491828070 -5.33801e-08 1.60657e-07 DIIS @DF-RKS iter 17: -2703.68045496708419 -4.88035e-08 6.34898e-08 DIIS @DF-RKS iter 18: -2703.68045501905908 -5.19749e-08 5.35033e-08 DIIS @DF-RKS iter 19: -2703.68045508525529 -6.61962e-08 5.63216e-08 DIIS @DF-RKS iter 20: -2703.68045509980266 -1.45474e-08 5.43487e-08 DIIS @DF-RKS iter 21: -2703.68045504503561 5.47670e-08 5.19643e-08 DIIS @DF-RKS iter 22: -2703.68045500404423 4.09914e-08 5.50669e-08 DIIS @DF-RKS iter 23: -2703.68045478542717 2.18617e-07 7.14310e-08 DIIS @DF-RKS iter 24: -2703.68045449060673 2.94820e-07 1.58031e-07 DIIS @DF-RKS iter 25: -2703.68045447961777 1.09890e-08 1.86095e-07 DIIS @DF-RKS iter 26: -2703.68045430595157 1.73666e-07 2.38740e-07 DIIS @DF-RKS iter 27: -2703.68045416383848 1.42113e-07 7.06417e-07 DIIS @DF-RKS iter 28: -2703.68045390759517 2.56243e-07 7.95039e-07 DIIS @DF-RKS iter 29: -2703.68045373942778 1.68167e-07 5.07972e-07 DIIS @DF-RKS iter 30: -2703.68045253837045 1.20106e-06 1.44079e-06 DIIS @DF-RKS iter 31: -2703.68045409227807 -1.55391e-06 2.21672e-07 DIIS @DF-RKS iter 32: -2703.68045409573415 -3.45608e-09 2.49422e-07 DIIS @DF-RKS iter 33: -2703.68045415612460 -6.03904e-08 2.55554e-07 DIIS @DF-RKS iter 34: -2703.68045425491391 -9.87893e-08 2.73423e-07 DIIS @DF-RKS iter 35: -2703.68045401352811 2.41386e-07 2.43041e-07 DIIS @DF-RKS iter 36: -2703.68045378010220 2.33426e-07 4.18171e-07 DIIS @DF-RKS iter 37: -2703.68045390895395 -1.28852e-07 3.17617e-07 DIIS @DF-RKS iter 38: -2703.68045384767584 6.12781e-08 3.81626e-07 DIIS @DF-RKS iter 39: -2703.68045396768139 -1.20006e-07 3.16095e-07 DIIS @DF-RKS iter 40: -2703.68045400614756 -3.84662e-08 3.84342e-07 DIIS @DF-RKS iter 41: -2703.68045390076713 1.05380e-07 3.91786e-07 DIIS @DF-RKS iter 42: -2703.68045399036873 -8.96016e-08 3.43919e-07 DIIS @DF-RKS iter 43: -2703.68045404132408 -5.09554e-08 3.30674e-07 DIIS @DF-RKS iter 44: -2703.68045423843614 -1.97112e-07 3.73359e-07 DIIS @DF-RKS iter 45: -2703.68045436135344 -1.22917e-07 4.67198e-07 DIIS @DF-RKS iter 46: -2703.68045414160451 2.19749e-07 4.10986e-07 DIIS @DF-RKS iter 47: -2703.68045399074163 1.50863e-07 5.04118e-07 DIIS @DF-RKS iter 48: -2703.68045397484093 1.59007e-08 5.18579e-07 DIIS @DF-RKS iter 49: -2703.68045391740679 5.74341e-08 5.49920e-07 DIIS @DF-RKS iter 50: -2703.68045387731581 4.00910e-08 5.70627e-07 DIIS @DF-RKS iter 51: -2703.68045364005229 2.37264e-07 7.57635e-07 DIIS @DF-RKS iter 52: -2703.68045369878837 -5.87361e-08 6.21687e-07 DIIS @DF-RKS iter 53: -2703.68045360153747 9.72509e-08 6.93033e-07 DIIS @DF-RKS iter 54: -2703.68045341876359 1.82774e-07 8.22123e-07 DIIS @DF-RKS iter 55: -2703.68045312695540 2.91808e-07 9.80879e-07 DIIS @DF-RKS iter 56: -2703.68045411225012 -9.85295e-07 2.18980e-07 DIIS @DF-RKS iter 57: -2703.68045422467594 -1.12426e-07 2.73999e-07 DIIS @DF-RKS iter 58: -2703.68045431910605 -9.44301e-08 3.44084e-07 DIIS @DF-RKS iter 59: -2703.68045384443622 4.74670e-07 3.71051e-07 DIIS @DF-RKS iter 60: -2703.68045399635048 -1.51914e-07 2.49715e-07 DIIS @DF-RKS iter 61: -2703.68045384833385 1.48017e-07 3.57528e-07 DIIS @DF-RKS iter 62: -2703.68045371610469 1.32229e-07 4.63264e-07 DIIS @DF-RKS iter 63: -2703.68045362451176 9.15929e-08 5.28379e-07 DIIS @DF-RKS iter 64: -2703.68045349737122 1.27141e-07 6.37182e-07 DIIS @DF-RKS iter 65: -2703.68045366120259 -1.63831e-07 5.19069e-07 DIIS @DF-RKS iter 66: -2703.68045385975711 -1.98555e-07 3.83908e-07 DIIS @DF-RKS iter 67: -2703.68045388459268 -2.48356e-08 3.77457e-07 DIIS @DF-RKS iter 68: -2703.68045412644778 -2.41855e-07 2.69549e-07 DIIS @DF-RKS iter 69: -2703.68045428415553 -1.57708e-07 3.50515e-07 DIIS @DF-RKS iter 70: -2703.68045401354402 2.70612e-07 2.58307e-07 DIIS @DF-RKS iter 71: -2703.68045420835688 -1.94813e-07 2.76813e-07 DIIS @DF-RKS iter 72: -2703.68045411913454 8.92223e-08 2.46411e-07 DIIS @DF-RKS iter 73: -2703.68045389471490 2.24420e-07 3.37915e-07 DIIS @DF-RKS iter 74: -2703.68045397415926 -7.94444e-08 3.07778e-07 DIIS @DF-RKS iter 75: -2703.68045376105192 2.13107e-07 4.77591e-07 DIIS @DF-RKS iter 76: -2703.68045294697004 8.14082e-07 1.09510e-06 DIIS @DF-RKS iter 77: -2703.68045378965553 -8.42685e-07 4.05956e-07 DIIS @DF-RKS iter 78: -2703.68045372409597 6.55596e-08 4.51940e-07 DIIS @DF-RKS iter 79: -2703.68045366719525 5.69007e-08 4.87634e-07 DIIS @DF-RKS iter 80: -2703.68045442515404 -7.57959e-07 5.00743e-07 DIIS @DF-RKS iter 81: -2703.68045342736878 9.97785e-07 6.45322e-07 DIIS @DF-RKS iter 82: -2703.68045359801181 -1.70643e-07 5.25931e-07 DIIS @DF-RKS iter 83: -2703.68045339271976 2.05292e-07 6.82873e-07 DIIS @DF-RKS iter 84: -2703.68045295545016 4.37270e-07 9.64882e-07 DIIS @DF-RKS iter 85: -2703.68045308091541 -1.25465e-07 8.87009e-07 DIIS @DF-RKS iter 86: -2703.68045290072405 1.80191e-07 9.82023e-07 DIIS @DF-RKS iter 87: -2703.68045255522884 3.45495e-07 1.29089e-06 DIIS @DF-RKS iter 88: -2703.68045331040503 -7.55176e-07 8.81613e-07 DIIS @DF-RKS iter 89: -2703.68044911173502 4.19867e-06 2.44474e-06 DIIS @DF-RKS iter 90: -2703.68045256443293 -3.45270e-06 1.09461e-06 DIIS @DF-RKS iter 91: -2703.68045384821198 -1.28378e-06 1.84118e-07 DIIS @DF-RKS iter 92: -2703.68045396478556 -1.16574e-07 1.87741e-07 DIIS @DF-RKS iter 93: -2703.68045415268398 -1.87898e-07 2.97804e-07 DIIS @DF-RKS iter 94: -2703.68045423690273 -8.42188e-08 3.71354e-07 DIIS @DF-RKS iter 95: -2703.68045377983890 4.57064e-07 3.03134e-07 DIIS @DF-RKS iter 96: -2703.68045316660800 6.13231e-07 7.33044e-07 DIIS @DF-RKS iter 97: -2703.68045139663081 1.76998e-06 1.57767e-06 DIIS @DF-RKS iter 98: -2703.68045156711514 -1.70484e-07 1.51110e-06 DIIS @DF-RKS iter 99: -2703.68045119663566 3.70479e-07 1.65369e-06 DIIS @DF-RKS iter 100: -2703.68045191945430 -7.22819e-07 1.35857e-06 DIIS @DF-RKS iter 101: -2703.68045195108562 -3.16313e-08 1.33934e-06 DIIS @DF-RKS iter 102: -2703.68045121536034 7.35725e-07 1.64727e-06 DIIS @DF-RKS iter 103: -2703.68045078016848 4.35192e-07 1.81799e-06 DIIS @DF-RKS iter 104: -2703.68045246852898 -1.68836e-06 1.12256e-06 DIIS @DF-RKS iter 105: -2703.68045404523900 -1.57671e-06 2.92878e-07 DIIS @DF-RKS iter 106: -2703.68045450878617 -4.63547e-07 8.65418e-07 DIIS @DF-RKS iter 107: -2703.68045021230637 4.29648e-06 1.93586e-06 DIIS @DF-RKS iter 108: -2703.68045357548681 -3.36318e-06 4.19981e-07 DIIS @DF-RKS iter 109: -2703.68045349303611 8.24507e-08 4.72924e-07 DIIS @DF-RKS iter 110: -2703.68045319239400 3.00642e-07 6.48583e-07 DIIS @DF-RKS iter 111: -2703.68045420585622 -1.01346e-06 3.89490e-07 DIIS @DF-RKS iter 112: -2703.68045450684576 -3.00990e-07 8.07007e-07 DIIS @DF-RKS iter 113: -2703.68045410127661 4.05569e-07 3.25000e-07 DIIS @DF-RKS iter 114: -2703.68045400258325 9.86934e-08 2.94835e-07 DIIS @DF-RKS iter 115: -2703.68045409259230 -9.00091e-08 3.53862e-07 DIIS @DF-RKS iter 116: -2703.68045396920752 1.23385e-07 3.18006e-07 DIIS @DF-RKS iter 117: -2703.68045396394700 5.26052e-09 3.03308e-07 DIIS @DF-RKS iter 118: -2703.68045404392569 -7.99787e-08 3.44961e-07 DIIS @DF-RKS iter 119: -2703.68045403376937 1.01563e-08 3.44332e-07 DIIS @DF-RKS iter 120: -2703.68045406357805 -2.98087e-08 3.52658e-07 DIIS @DF-RKS iter 121: -2703.68045391527585 1.48302e-07 6.86685e-07 DIIS @DF-RKS iter 122: -2703.68045413159871 -2.16323e-07 9.39339e-07 DIIS @DF-RKS iter 123: -2703.68045252338743 1.60821e-06 1.40435e-06 DIIS @DF-RKS iter 124: -2703.68045378574470 -1.26236e-06 3.45403e-07 DIIS @DF-RKS iter 125: -2703.68045360671249 1.79032e-07 4.67728e-07 DIIS @DF-RKS iter 126: -2703.68045348376108 1.22951e-07 5.30289e-07 DIIS @DF-RKS iter 127: -2703.68045391633041 -4.32569e-07 2.81032e-07 DIIS @DF-RKS iter 128: -2703.68045413878644 -2.22456e-07 3.47456e-07 DIIS @DF-RKS iter 129: -2703.68045499744085 -8.58654e-07 2.11274e-06 DIIS @DF-RKS iter 130: -2703.68045469296612 3.04475e-07 1.17793e-06 DIIS @DF-RKS iter 131: -2703.68045411241246 5.80554e-07 4.71861e-07 DIIS @DF-RKS iter 132: -2703.68045431317569 -2.00763e-07 6.42875e-07 DIIS @DF-RKS iter 133: -2703.68045434996702 -3.67913e-08 6.82415e-07 DIIS @DF-RKS iter 134: -2703.68045440351216 -5.35451e-08 7.61978e-07 DIIS @DF-RKS iter 135: -2703.68045443411847 -3.06063e-08 8.13089e-07 DIIS @DF-RKS iter 136: -2703.68045443743358 -3.31511e-09 8.23397e-07 DIIS @DF-RKS iter 137: -2703.68045378744546 6.49988e-07 3.36791e-07 DIIS @DF-RKS iter 138: -2703.68045350631928 2.81126e-07 4.94423e-07 DIIS @DF-RKS iter 139: -2703.68045201295945 1.49336e-06 1.24343e-06 DIIS @DF-RKS iter 140: -2703.68045366869592 -1.65574e-06 4.07315e-07 DIIS @DF-RKS iter 141: -2703.68045356472066 1.03975e-07 4.70005e-07 DIIS @DF-RKS iter 142: -2703.68045340183744 1.62883e-07 5.68738e-07 DIIS @DF-RKS iter 143: -2703.68045339349283 8.34461e-09 5.73831e-07 DIIS @DF-RKS iter 144: -2703.68045348159785 -8.81050e-08 5.20051e-07 DIIS @DF-RKS iter 145: -2703.68045342042251 6.11753e-08 5.57546e-07 DIIS @DF-RKS iter 146: -2703.68045346416875 -4.37462e-08 5.30060e-07 DIIS @DF-RKS iter 147: -2703.68045421636180 -7.52193e-07 4.91250e-07 DIIS @DF-RKS iter 148: -2703.68045247272494 1.74364e-06 1.06749e-06 DIIS @DF-RKS iter 149: -2703.68045360591123 -1.13319e-06 4.45901e-07 DIIS @DF-RKS iter 150: -2703.68045353642492 6.94863e-08 4.90464e-07 DIIS @DF-RKS iter 151: -2703.68045322878879 3.07636e-07 6.84978e-07 DIIS @DF-RKS iter 152: -2703.68045331417625 -8.53875e-08 6.31823e-07 DIIS @DF-RKS iter 153: -2703.68045327644541 3.77308e-08 6.56324e-07 DIIS @DF-RKS iter 154: -2703.68045324602008 3.04253e-08 6.73644e-07 DIIS @DF-RKS iter 155: -2703.68045323786828 8.15180e-09 6.78517e-07 DIIS @DF-RKS iter 156: -2703.68045294851254 2.89356e-07 8.35994e-07 DIIS @DF-RKS iter 157: -2703.68045288570374 6.28088e-08 8.68347e-07 DIIS @DF-RKS iter 158: -2703.68045416295945 -1.27726e-06 3.72591e-07 DIIS @DF-RKS iter 159: -2703.68045424906859 -8.61091e-08 4.43228e-07 DIIS @DF-RKS iter 160: -2703.68045387906977 3.69999e-07 2.67932e-07 DIIS @DF-RKS iter 161: -2703.68045323484512 6.44225e-07 6.91244e-07 DIIS @DF-RKS iter 162: -2703.68045318965096 4.51942e-08 7.18060e-07 DIIS @DF-RKS iter 163: -2703.68045290011878 2.89532e-07 9.08886e-07 DIIS @DF-RKS iter 164: -2703.68045226226877 6.37850e-07 1.24998e-06 DIIS @DF-RKS iter 165: -2703.68045223721037 2.50584e-08 1.26116e-06 DIIS @DF-RKS iter 166: -2703.68045303440340 -7.97193e-07 8.17306e-07 DIIS @DF-RKS iter 167: -2703.68045281238483 2.22019e-07 9.46901e-07 DIIS @DF-RKS iter 168: -2703.68045345085557 -6.38471e-07 5.10177e-07 DIIS @DF-RKS iter 169: -2703.68045332091606 1.29940e-07 5.68529e-07 DIIS @DF-RKS iter 170: -2703.68045390355701 -5.82641e-07 1.47277e-07 DIIS @DF-RKS iter 171: -2703.68045389367353 9.88348e-09 1.44604e-07 DIIS @DF-RKS iter 172: -2703.68045392992917 -3.62556e-08 1.45071e-07 DIIS @DF-RKS iter 173: -2703.68045418680958 -2.56880e-07 2.86287e-07 DIIS @DF-RKS iter 174: -2703.68045472022595 -5.33416e-07 1.06253e-06 DIIS @DF-RKS iter 175: -2703.68045435580007 3.64426e-07 5.13950e-07 DIIS @DF-RKS iter 176: -2703.68045503626672 -6.80467e-07 2.09409e-06 DIIS @DF-RKS iter 177: -2703.68041253327556 4.25030e-05 1.48755e-05 DIIS @DF-RKS iter 178: -2703.68045360715269 -4.10739e-05 3.41507e-07 DIIS @DF-RKS iter 179: -2703.68045171275571 1.89440e-06 1.38917e-06 DIIS @DF-RKS iter 180: -2703.68045200336928 -2.90614e-07 1.26654e-06 DIIS @DF-RKS iter 181: -2703.68045182600599 1.77363e-07 1.33601e-06 DIIS @DF-RKS iter 182: -2703.68045228206347 -4.56057e-07 1.11984e-06 DIIS @DF-RKS iter 183: -2703.68045204890723 2.33156e-07 1.21762e-06 DIIS @DF-RKS iter 184: -2703.68045418180191 -2.13289e-06 4.11580e-07 DIIS @DF-RKS iter 185: -2703.68045428633923 -1.04537e-07 5.26564e-07 DIIS @DF-RKS iter 186: -2703.68045430585289 -1.95137e-08 5.97417e-07 DIIS @DF-RKS iter 187: -2703.68045471061259 -4.04760e-07 1.29651e-06 DIIS @DF-RKS iter 188: -2703.68045433112093 3.79492e-07 6.16608e-07 DIIS @DF-RKS iter 189: -2703.68045435638942 -2.52685e-08 6.60037e-07 DIIS @DF-RKS iter 190: -2703.68045435353179 2.85763e-09 6.58971e-07 DIIS @DF-RKS iter 191: -2703.68045435126260 2.26919e-09 6.60382e-07 DIIS @DF-RKS iter 192: -2703.68045433933275 1.19298e-08 6.48213e-07 DIIS @DF-RKS iter 193: -2703.68045435849626 -1.91635e-08 6.82845e-07 DIIS @DF-RKS iter 194: -2703.68045378506258 5.73434e-07 2.16320e-07 DIIS @DF-RKS iter 195: -2703.68045329937922 4.85683e-07 6.07256e-07 DIIS @DF-RKS iter 196: -2703.68045429106496 -9.91686e-07 6.50028e-07 DIIS @DF-RKS iter 197: -2703.68045459525729 -3.04192e-07 1.15206e-06 DIIS @DF-RKS iter 198: -2703.68045424394177 3.51316e-07 6.04992e-07 DIIS @DF-RKS iter 199: -2703.68045434909754 -1.05156e-07 7.51270e-07 DIIS @DF-RKS iter 200: -2703.68045440790547 -5.88079e-08 8.41763e-07 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176189} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 02 October 2024 05:14AM Process ID: 9498 Host: openff-qca-qm-jw-phos-dc7495cbc-sxbpn PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.247216943458831, -9.642220508491086, 0.38854934266454677, -5.767546557373691, -8.934818738360832, 0.7340585009468994, -3.9013839899808374, -10.420026711266555, -0.17914201605436636, -1.5043628014373358, -9.561368868858038, 0.09575388452600302, -0.6784451884306041, -7.442643341661492, 1.184303130710958, -2.5900455880999638, -6.0342873308916705, 2.139783841444628, -5.171732072279331, -6.658459600417847, 1.9607727177546508, -6.656694162565796, -4.838523126963269, 3.0758074119358216, -5.017391741407613, -3.129359748994391, 3.9111576764481084, -2.51195494701183, -3.799612976775559, 3.439963107871474, -0.21579540324043747, -2.334369291642239, 4.157392730062185, 1.0860112438993696, -3.6468471756302074, 5.097901299065598, 1.1241133082837127, -1.1067502492989627, 1.899474411495459, 2.8401665557455598, -2.723859445930734, 0.594287155169318, -0.36197456485742613, -0.4676260307589166, 0.588632724240385, 2.3728738091738064, 1.1811717028210826, 3.242130205997427, 4.467062024016892, 0.28560888022454023, 4.598255750278782, 7.004551761709261, 2.527606374194927, 5.187054567297237, 9.152733346406036, 0.7090924559913669, 5.908498670603531, 5.937634283891674, 4.163164978168801, 7.3476520472426055, 7.247303284243556, 3.8781380426142777, 2.6053068123540015, 2.931067620494797, 2.656948783730154, 1.8921111494814558, 0.1825330285297735, 1.9992972604462431, 4.996780340311077, -1.8519681696246642, 3.680774703175515, 3.8005156499283217, -3.9937022509653692, 3.793028963891191, 5.453633332165144, -6.537983111065998, 5.542148052729207, 4.7906505146288865, -8.340439545594215, 3.141485400106844, 3.7201537465216306, -11.22667578476747, 2.792046538480907, 2.5821995472591337, -12.290425554905, 0.8722976033489099, 4.91649420224004, -12.545633107805697, 2.10262003332506, 7.270034922543725, -11.207539847126538, 1.1748671257112902, 0.24827379680205242, -12.748994417685935, 5.2076103025903056, 2.712590119901732, -5.940998403812087, 7.333137695073877, 2.6564752593687255, -7.548712683887757, 6.389521423149732, 7.309029636676743, 0.9951776393764421, 2.814820167229066, 6.704477330618641, -1.0542978590797347, -0.39959161740871507, 5.7274658036575925, -8.569270094163656, -11.503732209651995, 0.13232155121706796, -9.523350016021684, -8.616945500413935, 1.3784183554448175, -0.049997254529263846, -10.788411799674751, -0.6996142392124983, -5.490244588206637, -1.35784089517396, 4.834810702489971, 2.222966282619034, -4.447258189433152, 0.7523638225263797, -2.4316127364135216, 2.903749201002413, 1.9636736292625014, -1.0715043132392432, 5.568490658513431, 3.477134188282611, -13.412542188313195, 0.7588791232059828, 8.60762625727372, -13.732204438575211, 3.8029952347218776, 7.114266085027102, -10.698460232604496, 2.7099566636594594, 8.010717885363103], 'id': 122268029, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmp6dqjcf9y_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-sxbpn *** at Wed Oct 2 05:14:22 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.247216943459 -9.642220508491 0.388549342665 14.003074004430 C -5.767546557374 -8.934818738361 0.734058500947 12.000000000000 N -3.901383989981 -10.420026711267 -0.179142016054 14.003074004430 C -1.504362801437 -9.561368868858 0.095753884526 12.000000000000 N -0.678445188431 -7.442643341661 1.184303130711 14.003074004430 C -2.590045588100 -6.034287330892 2.139783841445 12.000000000000 C -5.171732072279 -6.658459600418 1.960772717755 12.000000000000 N -6.656694162566 -4.838523126963 3.075807411936 14.003074004430 C -5.017391741408 -3.129359748994 3.911157676448 12.000000000000 N -2.511954947012 -3.799612976776 3.439963107871 14.003074004430 C -0.215795403240 -2.334369291642 4.157392730062 12.000000000000 H 1.086011243899 -3.646847175630 5.097901299066 1.007825032230 C 1.124113308284 -1.106750249299 1.899474411495 12.000000000000 O 2.840166555746 -2.723859445931 0.594287155169 15.994914619570 H -0.361974564857 -0.467626030759 0.588632724240 1.007825032230 C 2.372873809174 1.181171702821 3.242130205997 12.000000000000 O 4.467062024017 0.285608880225 4.598255750279 15.994914619570 P 7.004551761709 2.527606374195 5.187054567297 30.973761998420 O 9.152733346406 0.709092455991 5.908498670604 15.994914619570 O 5.937634283892 4.163164978169 7.347652047243 15.994914619570 O 7.247303284244 3.878138042614 2.605306812354 15.994914619570 H 2.931067620495 2.656948783730 1.892111149481 1.007825032230 C 0.182533028530 1.999297260446 4.996780340311 12.000000000000 C -1.851968169625 3.680774703176 3.800515649928 12.000000000000 O -3.993702250965 3.793028963891 5.453633332165 15.994914619570 P -6.537983111066 5.542148052729 4.790650514629 30.973761998420 O -8.340439545594 3.141485400107 3.720153746522 15.994914619570 P -11.226675784767 2.792046538481 2.582199547259 30.973761998420 O -12.290425554905 0.872297603349 4.916494202240 15.994914619570 C -12.545633107806 2.102620033325 7.270034922544 12.000000000000 O -11.207539847127 1.174867125711 0.248273796802 15.994914619570 O -12.748994417686 5.207610302590 2.712590119902 15.994914619570 O -5.940998403812 7.333137695074 2.656475259369 15.994914619570 O -7.5487126 --- 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 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-10-03 12:04 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	229	49	0	40	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	19988	115	0	137	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 61 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175785, 137175790, 137175791, 137175795, 137175796, 137175804, 137175805, 137175807, 137175812, 137175814, 137175817, 137175820, 137175821, 137175823, 137175825, 137175827, 137175830, 137175835, 137175836, 137175837, 137175839, 137175840, 137176017, 137176020, 137176023, 137176038, 137176039, 137176040, 137176043, 137176047, 137176048, 137176049, 137176052, 137176055, 137176057, 137176058, 137176060, 137176061, 137176063, 137176067, 137176071, 137176072, 137176076, 137176077, 137176079, 137176082, 137176099, 137176125, 137176130, 137176131, 137176134, 137176137, 137176138, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150, 137176153} ------------------------------------- ------------------------------------- count : 20 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175495, 137175673, 137175764, 137190303, 137230744, 137589884, 137706489, 137868191, 137937470, 138112638, 138136308, 138261902, 138329292, 138334756, 138430410, 138468944, 138486731, 138495987, 138502049} ------------------------------------- ------------------------------------- count : 10 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176044, 137176078, 137176083, 137176085, 137176089, 137176090, 137176095, 137176105, 137176109, 137176110} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 03 October 2024 07:56AM Process ID: 228 Host: openff-qca-qm-jw-phos-dc7495cbc-ppjtp PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.023555015486224, -8.292427649149268, -2.17395824027226, -6.194448939041263, -7.919678725575631, -0.3518630562890998, -5.48544738779007, -9.91713155753345, 1.05209509104513, -3.7136035397650895, -9.449917937861642, 2.8509528908898694, -2.5216532580288336, -7.310308694103508, 3.411799307905976, -3.228556574679322, -5.3490569802700465, 1.939170530800041, -5.111895655717003, -5.537299316732175, 0.056659370182048106, -5.524675677300224, -3.229919529555997, -1.0843691639790691, -3.9114310145301725, -1.7090927523896349, 0.08787687514258694, -2.466824415209459, -2.865146094558418, 1.9349704870983429, -0.5578260137244426, -1.6392236165841314, 3.612123164092161, -0.13279754278953812, -2.9991004084517328, 5.107233036837016, 1.9426759684507005, -0.9579551311359442, 2.293602355035924, 3.4593576678663847, -3.1689053237636853, 2.002733248650004, 1.5851426260244708, -0.07854675507286044, 0.4488775456967504, 2.8869630040033414, 1.0485656208062586, 4.202519667654294, 3.516327123819742, -0.24595337773950574, 6.378779429691855, 5.642842376185501, 1.1297814956765289, 8.699575106807092, 5.797118244675194, -1.0629024720614824, 10.594556202758115, 4.196410370711858, 3.4930889682434962, 9.584806788843208, 8.036985057458802, 1.6170676269362574, 7.120158396722556, 4.430993513394651, 2.21794387018314, 3.4353479849766537, 0.42661554781675043, 2.632556148040641, 4.452588786010732, -0.5499265339366076, 4.3388443191943695, 2.285250392758307, 1.0743697361949802, 6.3459102769792235, 1.5684675468040719, -0.1687586297655398, 8.550516876115564, -0.38313683619601385, -0.7449667001951008, 6.619442074700985, -2.816328996080902, -1.9833833544221509, 6.498882121919599, -5.6727777387601455, -1.1760651069377765, 3.4327800123121555, -6.203250498681914, 1.4422068098582352, 2.880333970384269, -6.0692145734132525, -0.5065758375188718, 8.116664452694236, -7.503980888880636, -4.8251930618603485, 6.499742422914735, -5.650487817289708, 1.952906183229859, 10.337173290528467, -0.9831268080148682, -2.6442102459326073, 9.459958959016099, 0.6949298593710039, 0.475087857169632, 3.572906881373696, 6.2891320244901285, -1.5795752703482957, 0.6208905183895037, 4.558851578929821, -8.406039674464337, -10.092006107942806, -2.6718095491440588, -8.216940033683919, -6.8866061987807035, -3.4516524590542557, -3.2008517513912196, -11.089374459508758, 3.9924861878377946, -3.672219804042527, 0.2769923654895935, -0.33547668814725906, 5.1709068163922876, -2.634000837885611, 2.3856652851709956, -2.38146342944568, 5.087285733880237, 2.9205026098476976, -0.9548676669634673, 3.1847401629583802, 0.6127270753973496, 1.6730974687476123, 0.8430679958135068, -6.411690151920548, 2.214214433520741, 3.3360510402205783, -4.198322631162461, 2.5157521405738237, 3.9531135884559374, -7.4931210219967355], 'id': 122268031, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpu4wlycdm_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-ppjtp *** at Thu Oct 3 07:56:09 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.023555015486 -8.292427649149 -2.173958240272 14.003074004430 C -6.194448939041 -7.919678725576 -0.351863056289 12.000000000000 N -5.485447387790 -9.917131557533 1.052095091045 14.003074004430 C -3.713603539765 -9.449917937862 2.850952890890 12.000000000000 N -2.521653258029 -7.310308694104 3.411799307906 14.003074004430 C -3.228556574679 -5.349056980270 1.939170530800 12.000000000000 C -5.111895655717 -5.537299316732 0.056659370182 12.000000000000 N -5.524675677300 -3.229919529556 -1.084369163979 14.003074004430 C -3.911431014530 -1.709092752390 0.087876875143 12.000000000000 N -2.466824415209 -2.865146094558 1.934970487098 14.003074004430 C -0.557826013724 -1.639223616584 3.612123164092 12.000000000000 H -0.132797542790 -2.999100408452 5.107233036837 1.007825032230 C 1.942675968451 -0.957955131136 2.293602355036 12.000000000000 O 3.459357667866 -3.168905323764 2.002733248650 15.994914619570 H 1.585142626024 -0.078546755073 0.448877545697 1.007825032230 C 2.886963004003 1.048565620806 4.202519667654 12.000000000000 O 3.516327123820 -0.245953377740 6.378779429692 15.994914619570 P 5.642842376186 1.129781495677 8.699575106807 30.973761998420 O 5.797118244675 -1.062902472061 10.594556202758 15.994914619570 O 4.196410370712 3.493088968243 9.584806788843 15.994914619570 O 8.036985057459 1.617067626936 7.120158396723 15.994914619570 H 4.430993513395 2.217943870183 3.435347984977 1.007825032230 C 0.426615547817 2.632556148041 4.452588786011 12.000000000000 C -0.549926533937 4.338844319194 2.285250392758 12.000000000000 O 1.074369736195 6.345910276979 1.568467546804 15.994914619570 P -0.168758629766 8.550516876116 -0.383136836196 30.973761998420 O -0.744966700195 6.619442074701 -2.816328996081 15.994914619570 P -1.983383354422 6.498882121920 -5.672777738760 30.973761998420 O -1.176065106938 3.432780012312 -6.203250498682 15.994914619570 C 1.442206809858 2.880333970384 -6.069214573413 12.000000000000 O -0.506575837519 8.116664452694 -7.503980888881 15.994914619570 O -4.825193061860 6.499742422915 -5.650487817290 15.994914619570 O 1.952906183230 10.337173290528 -0.983126808015 15.994914619570 O -2.644210245933 9.459958959016 0.694929859371 15.994914619570 H 0.475087857170 3.572906881374 6.289132024490 1.007825032230 O -1.579575270348 0.620890518390 4.558851578930 15.994914619570 H -8.406039674464 -10.092006107943 -2.671809549144 1.007825032230 H -8.216940033684 -6.886606198781 -3.451652459054 1.007825032230 H -3.200851751391 -11.089374459509 3.992486187838 1.007825032230 H -3.672219804043 0.276992365490 -0.335476688147 1.007825032230 H 5.170906816392 -2.634000837886 2.385665285171 1.007825032230 H -2.381463429446 5.087285733880 2.920502609848 1.007825032230 H -0.954867666963 3.184740162958 0.612727075397 1.007825032230 H 1.673097468748 0.843067995814 -6.411690151921 1.007825032230 H 2.214214433521 3.336051040221 -4.198322631162 1.007825032230 H 2.515752140574 3.953113588456 -7.493121021997 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00327 B = 0.00278 C = 0.00174 [cm^-1] Rotational constants: A = 98.14216 B = 83.46540 C = 52.08063 [MHz] Nuclear repulsion = 4102.367905650673492 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of Cartesian functions: 520 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 939250 Total Blocks = 6542 Max Points = 256 Max Functions = 332 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 3.397 GiB; user supplied 18.678 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 19126 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.4676 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 923 Number of basis functions: 2847 Number of Cartesian functions: 3398 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 5.322 [GiB]. Minimum eigenvalue in the overlap matrix is 9.1709017298E-04. Reciprocal condition number of the overlap matrix is 1.2873574413E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 488 488 ------------------------- Total 488 488 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2702.91261882263825 -2.70291e+03 0.00000e+00 @DF-RKS iter 1: -2701.21611959595430 1.69650e+00 4.76623e-03 DIIS/ADIIS @DF-RKS iter 2: -2683.95398902798070 1.72621e+01 8.92454e-03 DIIS/ADIIS @DF-RKS iter 3: -2659.26541949298917 2.46886e+01 1.14062e-02 DIIS/ADIIS @DF-RKS iter 4: -2700.53862679682379 -4.12732e+01 3.27646e-03 DIIS/ADIIS @DF-RKS iter 5: -2703.51523158242753 -2.97660e+00 1.10532e-03 DIIS/ADIIS @DF-RKS iter 6: -2703.59231401599527 -7.70824e-02 8.18863e-04 DIIS/ADIIS @DF-RKS iter 7: -2703.65778861048375 -6.54746e-02 3.94239e-04 DIIS/ADIIS @DF-RKS iter 8: -2703.66910196016806 -1.13133e-02 2.67070e-04 DIIS/ADIIS @DF-RKS iter 9: -2703.67676583236289 -7.66387e-03 1.66590e-04 DIIS/ADIIS @DF-RKS iter 10: -2703.68038077888423 -3.61495e-03 5.98364e-05 DIIS @DF-RKS iter 11: -2703.68076405040165 -3.83272e-04 1.46845e-05 DIIS @DF-RKS iter 12: -2703.68078306481038 -1.90144e-05 8.87999e-06 DIIS @DF-RKS iter 13: -2703.68079134995469 -8.28514e-06 1.49946e-06 DIIS @DF-RKS iter 14: -2703.68079158843511 -2.38480e-07 7.82452e-07 DIIS @DF-RKS iter 15: -2703.68079169543807 -1.07003e-07 2.53110e-07 DIIS @DF-RKS iter 16: -2703.68079174230661 -4.68685e-08 1.56313e-07 DIIS @DF-RKS iter 17: -2703.68079178616881 -4.38622e-08 6.06151e-08 DIIS @DF-RKS iter 18: -2703.68079183238297 -4.62142e-08 4.99263e-08 DIIS @DF-RKS iter 19: -2703.68079188916545 -5.67825e-08 5.25964e-08 DIIS @DF-RKS iter 20: -2703.68079190044273 -1.12773e-08 5.08096e-08 DIIS @DF-RKS iter 21: -2703.68079184297858 5.74641e-08 4.84016e-08 DIIS @DF-RKS iter 22: -2703.68079178613743 5.68411e-08 5.19487e-08 DIIS @DF-RKS iter 23: -2703.68079147408707 3.12050e-07 1.07895e-07 DIIS @DF-RKS iter 24: -2703.68079140018290 7.39042e-08 1.29421e-07 DIIS @DF-RKS iter 25: -2703.68079138664552 1.35374e-08 1.31582e-07 DIIS @DF-RKS iter 26: -2703.68079138982739 -3.18187e-09 1.22758e-07 DIIS @DF-RKS iter 27: -2703.68079110453255 2.85295e-07 5.69594e-07 DIIS @DF-RKS iter 28: -2703.68079108190204 2.26305e-08 5.94445e-07 DIIS @DF-RKS iter 29: -2703.68079119602089 -1.14119e-07 3.70228e-07 DIIS @DF-RKS iter 30: -2703.68079117924844 1.67724e-08 3.67444e-07 DIIS @DF-RKS iter 31: -2703.68079144966168 -2.70413e-07 5.91389e-08 DIIS @DF-RKS iter 32: -2703.68079115770115 2.91961e-07 2.55900e-07 DIIS @DF-RKS iter 33: -2703.68079126364137 -1.05940e-07 6.42400e-08 DIIS @DF-RKS iter 34: -2703.68079116483977 9.88016e-08 4.07662e-08 DIIS @DF-RKS iter 35: -2703.68079105245624 1.12384e-07 2.09080e-07 DIIS @DF-RKS iter 36: -2703.68079103604396 1.64123e-08 1.52348e-07 DIIS @DF-RKS iter 37: -2703.68079104556273 -9.51877e-09 3.42019e-08 DIIS @DF-RKS iter 38: -2703.68079098476892 6.07938e-08 1.77363e-07 DIIS @DF-RKS iter 39: -2703.68079092921971 5.55492e-08 2.75214e-07 DIIS @DF-RKS iter 40: -2703.68079103266700 -1.03447e-07 1.50637e-07 DIIS @DF-RKS iter 41: -2703.68079112059695 -8.79299e-08 1.71429e-07 DIIS @DF-RKS iter 42: -2703.68079119219374 -7.15968e-08 2.56216e-07 DIIS @DF-RKS iter 43: -2703.68079119772938 -5.53564e-09 2.58289e-07 DIIS @DF-RKS iter 44: -2703.68079119713366 5.95719e-10 2.53262e-07 DIIS @DF-RKS iter 45: -2703.68079121328128 -1.61476e-08 2.74774e-07 DIIS @DF-RKS iter 46: -2703.68079117204525 4.12360e-08 2.37424e-07 DIIS @DF-RKS iter 47: -2703.68079119027107 -1.82258e-08 2.88662e-07 DIIS @DF-RKS iter 48: -2703.68079126216435 -7.18933e-08 4.14783e-07 DIIS @DF-RKS iter 49: -2703.68079125704980 5.11454e-09 4.32809e-07 DIIS @DF-RKS iter 50: -2703.68079102708998 2.29960e-07 2.06944e-07 DIIS @DF-RKS iter 51: -2703.68079098281032 4.42797e-08 2.62382e-07 DIIS @DF-RKS iter 52: -2703.68079093747883 4.53315e-08 3.22450e-07 DIIS @DF-RKS iter 53: -2703.68079094632503 -8.84620e-09 2.85997e-07 DIIS @DF-RKS iter 54: -2703.68079100318300 -5.68580e-08 1.81688e-07 DIIS @DF-RKS iter 55: -2703.68079102952788 -2.63449e-08 1.32858e-07 DIIS @DF-RKS iter 56: -2703.68079102571710 3.81078e-09 1.26499e-07 DIIS @DF-RKS iter 57: -2703.68079102288857 2.82853e-09 1.27544e-07 DIIS @DF-RKS iter 58: -2703.68079101929516 3.59341e-09 1.29195e-07 DIIS @DF-RKS iter 59: -2703.68079102422826 -4.93310e-09 1.20279e-07 DIIS @DF-RKS iter 60: -2703.68079107931544 -5.50872e-08 1.06517e-07 DIIS @DF-RKS iter 61: -2703.68079108798383 -8.66839e-09 1.27639e-07 DIIS @DF-RKS iter 62: -2703.68079109296286 -4.97903e-09 1.35427e-07 DIIS @DF-RKS iter 63: -2703.68079090364336 1.89320e-07 2.74033e-07 DIIS @DF-RKS iter 64: -2703.68079097901182 -7.53685e-08 1.62503e-07 DIIS @DF-RKS iter 65: -2703.68079098867383 -9.66202e-09 1.39482e-07 DIIS @DF-RKS iter 66: -2703.68079099428132 -5.60749e-09 1.35195e-07 DIIS @DF-RKS iter 67: -2703.68079099617626 -1.89493e-09 1.36116e-07 DIIS @DF-RKS iter 68: -2703.68079099698662 -8.10360e-10 1.32436e-07 DIIS @DF-RKS iter 69: -2703.68079098992030 7.06632e-09 1.35619e-07 DIIS @DF-RKS iter 70: -2703.68079098181533 8.10496e-09 1.43391e-07 DIIS @DF-RKS iter 71: -2703.68079102566708 -4.38517e-08 9.61959e-08 DIIS @DF-RKS iter 72: -2703.68079101102421 1.46429e-08 1.06723e-07 DIIS @DF-RKS iter 73: -2703.68079106764026 -5.66160e-08 1.01182e-07 DIIS @DF-RKS iter 74: -2703.68079113977592 -7.21357e-08 1.98982e-07 DIIS @DF-RKS iter 75: -2703.68079119836193 -5.85860e-08 2.85089e-07 DIIS @DF-RKS iter 76: -2703.68079100600153 1.92360e-07 1.46703e-07 DIIS @DF-RKS iter 77: -2703.68079104632352 -4.03220e-08 1.32637e-07 DIIS @DF-RKS iter 78: -2703.68079108115853 -3.48350e-08 1.59908e-07 DIIS @DF-RKS iter 79: -2703.68079113038766 -4.92291e-08 2.31938e-07 DIIS @DF-RKS iter 80: -2703.68079112931173 1.07593e-09 2.36241e-07 DIIS @DF-RKS iter 81: -2703.68079102323145 1.06080e-07 1.86588e-07 DIIS @DF-RKS iter 82: -2703.68079099832994 2.49015e-08 1.97541e-07 DIIS @DF-RKS iter 83: -2703.68079098105409 1.72759e-08 2.23224e-07 DIIS @DF-RKS iter 84: -2703.68079096486917 1.61849e-08 2.41563e-07 DIIS @DF-RKS iter 85: -2703.68079095493385 9.93532e-09 2.14333e-07 DIIS @DF-RKS iter 86: -2703.68079095656594 -1.63209e-09 2.09112e-07 DIIS @DF-RKS iter 87: -2703.68079098058752 -2.40216e-08 1.74950e-07 DIIS @DF-RKS iter 88: -2703.68079099186707 -1.12796e-08 1.62613e-07 DIIS @DF-RKS iter 89: -2703.68079090701303 8.48540e-08 2.58275e-07 DIIS @DF-RKS iter 90: -2703.68079089158027 1.54328e-08 2.76459e-07 DIIS @DF-RKS iter 91: -2703.68079103838772 -1.46807e-07 7.44656e-08 DIIS @DF-RKS iter 92: -2703.68079105930337 -2.09156e-08 8.63386e-08 DIIS @DF-RKS iter 93: -2703.68079109885912 -3.95557e-08 1.27020e-07 DIIS @DF-RKS iter 94: -2703.68079114743659 -4.85775e-08 1.95283e-07 DIIS @DF-RKS iter 95: -2703.68079111645420 3.09824e-08 1.57322e-07 DIIS @DF-RKS iter 96: -2703.68079104141043 7.50438e-08 1.17478e-07 DIIS @DF-RKS iter 97: -2703.68079102590491 1.55055e-08 1.27203e-07 DIIS @DF-RKS iter 98: -2703.68079104807566 -2.21708e-08 1.15033e-07 DIIS @DF-RKS iter 99: -2703.68079103710852 1.09671e-08 1.21024e-07 DIIS @DF-RKS iter 100: -2703.68079103441460 2.69392e-09 1.22664e-07 DIIS @DF-RKS iter 101: -2703.68079091261961 1.21795e-07 2.82953e-07 DIIS @DF-RKS iter 102: -2703.68079103464197 -1.22022e-07 1.20032e-07 DIIS @DF-RKS iter 103: -2703.68079103179980 2.84217e-09 1.18196e-07 DIIS @DF-RKS iter 104: -2703.68079102033062 1.14692e-08 1.24849e-07 DIIS @DF-RKS iter 105: -2703.68079103383707 -1.35065e-08 1.01746e-07 DIIS @DF-RKS iter 106: -2703.68079103120681 2.63026e-09 9.02355e-08 DIIS @DF-RKS iter 107: -2703.68079106158666 -3.03799e-08 9.66786e-08 DIIS @DF-RKS iter 108: -2703.68079106960340 -8.01674e-09 1.02315e-07 DIIS @DF-RKS iter 109: -2703.68079103560513 3.39983e-08 9.65682e-08 DIIS @DF-RKS iter 110: -2703.68079098898170 4.66234e-08 1.33185e-07 DIIS @DF-RKS iter 111: -2703.68079094567338 4.33083e-08 1.84661e-07 DIIS @DF-RKS iter 112: -2703.68079100352134 -5.78480e-08 1.21594e-07 DIIS @DF-RKS iter 113: -2703.68079098679618 1.67252e-08 1.36198e-07 DIIS @DF-RKS iter 114: -2703.68079098168846 5.10772e-09 1.38585e-07 DIIS @DF-RKS iter 115: -2703.68079102694219 -4.52537e-08 1.06625e-07 DIIS @DF-RKS iter 116: -2703.68079102068123 6.26096e-09 1.11810e-07 DIIS @DF-RKS iter 117: -2703.68079104306844 -2.23872e-08 1.09299e-07 DIIS @DF-RKS iter 118: -2703.68079108994834 -4.68799e-08 1.30214e-07 DIIS @DF-RKS iter 119: -2703.68079109601695 -6.06860e-09 1.36459e-07 DIIS @DF-RKS iter 120: -2703.68079099475244 1.01265e-07 1.35979e-07 DIIS @DF-RKS iter 121: -2703.68079103620994 -4.14575e-08 1.24802e-07 DIIS @DF-RKS iter 122: -2703.68079104194794 -5.73800e-09 1.27744e-07 DIIS @DF-RKS iter 123: -2703.68079103825494 3.69300e-09 1.27641e-07 DIIS @DF-RKS iter 124: -2703.68079096288056 7.53744e-08 1.93010e-07 DIIS @DF-RKS iter 125: -2703.68079093261667 3.02639e-08 2.30579e-07 DIIS @DF-RKS iter 126: -2703.68079098028602 -4.76693e-08 1.55622e-07 DIIS @DF-RKS iter 127: -2703.68079095646408 2.38219e-08 1.83046e-07 DIIS @DF-RKS iter 128: -2703.68079093578172 2.06824e-08 2.05240e-07 DIIS @DF-RKS iter 129: -2703.68079099659599 -6.08143e-08 1.10764e-07 DIIS @DF-RKS iter 130: -2703.68079105301558 -5.64196e-08 8.82167e-08 DIIS @DF-RKS iter 131: -2703.68079111014367 -5.71281e-08 1.50820e-07 DIIS @DF-RKS iter 132: -2703.68079104975550 6.03882e-08 1.08061e-07 DIIS @DF-RKS iter 133: -2703.68079101537842 3.43771e-08 1.23582e-07 DIIS @DF-RKS iter 134: -2703.68079100617706 9.20136e-09 1.26885e-07 DIIS @DF-RKS iter 135: -2703.68079100140358 4.77348e-09 1.33929e-07 DIIS @DF-RKS iter 136: -2703.68079100664318 -5.23960e-09 1.27273e-07 DIIS @DF-RKS iter 137: -2703.68079100470368 1.93950e-09 1.27883e-07 DIIS @DF-RKS iter 138: -2703.68079101918829 -1.44846e-08 1.21281e-07 DIIS @DF-RKS iter 139: -2703.68079101529793 3.89036e-09 1.41722e-07 DIIS @DF-RKS iter 140: -2703.68079105413881 -3.88409e-08 1.39188e-07 DIIS @DF-RKS iter 141: -2703.68079093197866 1.22160e-07 2.27694e-07 DIIS @DF-RKS iter 142: -2703.68079115543833 -2.23460e-07 2.75734e-07 DIIS @DF-RKS iter 143: -2703.68079104799472 1.07444e-07 1.27299e-07 DIIS @DF-RKS iter 144: -2703.68079107268204 -2.46873e-08 1.45641e-07 DIIS @DF-RKS iter 145: -2703.68079109330711 -2.06251e-08 1.71414e-07 DIIS @DF-RKS iter 146: -2703.68079104147682 5.18303e-08 1.21910e-07 DIIS @DF-RKS iter 147: -2703.68079102268939 1.87874e-08 1.20259e-07 DIIS @DF-RKS iter 148: -2703.68079100833120 1.43582e-08 1.25465e-07 DIIS @DF-RKS iter 149: -2703.68079099719898 1.11322e-08 1.31907e-07 DIIS @DF-RKS iter 150: -2703.68079099170609 5.49289e-09 1.36069e-07 DIIS @DF-RKS iter 151: -2703.68079103731770 -4.56116e-08 1.19845e-07 DIIS @DF-RKS iter 152: -2703.68079107731864 -4.00009e-08 1.55477e-07 DIIS @DF-RKS iter 153: -2703.68079103631953 4.09991e-08 1.28895e-07 DIIS @DF-RKS iter 154: -2703.68079103251694 3.80260e-09 1.30332e-07 DIIS @DF-RKS iter 155: -2703.68079105036986 -1.78529e-08 1.28700e-07 DIIS @DF-RKS iter 156: -2703.68079109892551 -4.85556e-08 1.55082e-07 DIIS @DF-RKS iter 157: -2703.68079102797265 7.09529e-08 1.09176e-07 DIIS @DF-RKS iter 158: -2703.68079102780757 1.65073e-10 1.09907e-07 DIIS @DF-RKS iter 159: -2703.68079096836846 5.94391e-08 1.71905e-07 DIIS @DF-RKS iter 160: -2703.68079103648779 -6.81193e-08 1.21337e-07 DIIS @DF-RKS iter 161: -2703.68079044629167 5.90196e-07 6.67130e-07 DIIS @DF-RKS iter 162: -2703.68079085502677 -4.08735e-07 2.66550e-07 DIIS @DF-RKS iter 163: -2703.68079102207548 -1.67049e-07 8.10204e-08 DIIS @DF-RKS iter 164: -2703.68079102858428 -6.50880e-09 1.09354e-07 DIIS @DF-RKS iter 165: -2703.68079104267781 -1.40935e-08 1.13094e-07 DIIS @DF-RKS iter 166: -2703.68079109369728 -5.10195e-08 1.74908e-07 DIIS @DF-RKS iter 167: -2703.68079096953443 1.24163e-07 1.37252e-07 DIIS @DF-RKS iter 168: -2703.68079100562682 -3.60924e-08 1.07795e-07 DIIS @DF-RKS iter 169: -2703.68079101670310 -1.10763e-08 1.03750e-07 DIIS @DF-RKS iter 170: -2703.68079107060794 -5.39048e-08 1.32224e-07 DIIS @DF-RKS iter 171: -2703.68079108543134 -1.48234e-08 1.49090e-07 DIIS @DF-RKS iter 172: -2703.68079104059507 4.48363e-08 1.03041e-07 DIIS @DF-RKS iter 173: -2703.68079106905043 -2.84554e-08 1.26900e-07 DIIS @DF-RKS iter 174: -2703.68079107206177 -3.01134e-09 1.29281e-07 DIIS @DF-RKS iter 175: -2703.68079107667063 -4.60886e-09 1.33432e-07 DIIS @DF-RKS iter 176: -2703.68079107180529 4.86534e-09 1.26146e-07 DIIS @DF-RKS iter 177: -2703.68079106760160 4.20368e-09 1.22741e-07 DIIS @DF-RKS iter 178: -2703.68079104619710 2.14045e-08 1.32751e-07 DIIS @DF-RKS iter 179: -2703.68079101176909 3.44280e-08 1.47599e-07 DIIS @DF-RKS iter 180: -2703.68079078470873 2.27060e-07 3.98971e-07 DIIS @DF-RKS iter 181: -2703.68079104546587 -2.60757e-07 9.84202e-08 DIIS @DF-RKS iter 182: -2703.68079104322214 2.24372e-09 9.80483e-08 DIIS @DF-RKS iter 183: -2703.68079103698074 6.24141e-09 9.71320e-08 DIIS @DF-RKS iter 184: -2703.68079101860576 1.83750e-08 8.82435e-08 DIIS @DF-RKS iter 185: -2703.68079101491821 3.68755e-09 8.87549e-08 DIIS @DF-RKS iter 186: -2703.68079103773880 -2.28206e-08 8.81264e-08 DIIS @DF-RKS iter 187: -2703.68079105008428 -1.23455e-08 9.14301e-08 DIIS @DF-RKS iter 188: -2703.68079109403106 -4.39468e-08 1.21793e-07 DIIS @DF-RKS iter 189: -2703.68079103506034 5.89707e-08 9.82628e-08 DIIS @DF-RKS iter 190: -2703.68079102352749 1.15328e-08 1.05357e-07 DIIS @DF-RKS iter 191: -2703.68079058248350 4.41044e-07 5.84457e-07 DIIS @DF-RKS iter 192: -2703.68079098213593 -3.99652e-07 1.34871e-07 DIIS @DF-RKS iter 193: -2703.68079090912624 7.30097e-08 2.14790e-07 DIIS @DF-RKS iter 194: -2703.68079095365511 -4.45289e-08 1.65733e-07 DIIS @DF-RKS iter 195: -2703.68079102340153 -6.97464e-08 1.11856e-07 DIIS @DF-RKS iter 196: -2703.68078842090790 2.60249e-06 1.59669e-06 DIIS @DF-RKS iter 197: -2703.68079008462428 -1.66372e-06 8.48824e-07 DIIS @DF-RKS iter 198: -2703.68079009621442 -1.15901e-08 8.37972e-07 DIIS @DF-RKS iter 199: -2703.68079101893773 -9.22723e-07 1.08829e-07 DIIS @DF-RKS iter 200: -2703.68079103051332 -1.15756e-08 1.16425e-07 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176165} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 03 October 2024 07:03AM Process ID: 2388 Host: openff-qca-qm-jw-phos-dc7495cbc-c296k PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-10.707361243479037, -4.69199770790172, -1.9403930123335749, -9.126736301099166, -2.987331324881177, -0.7262222227430812, -9.89108315548092, -0.5826660923495217, -0.49199258252050593, -8.302346908580045, 1.0606016215331555, 0.700839044457293, -6.04105561054736, 0.577761250598547, 1.6932646107979914, -5.3415693339074295, -1.8366143062012437, 1.4327371701170877, -6.7730459816156845, -3.7384885652561817, 0.23945754451375262, -5.503330963865312, -6.034595366732668, 0.2703144241446252, -3.362956662166346, -5.477269001140145, 1.461235867932049, -3.138792806137867, -3.0057169114921765, 2.217799724671461, -0.960830985773924, -1.8945056580178083, 3.5771554750925865, -0.1597178231836441, -3.419171114813838, 4.74683614860593, 1.0090427623098541, -0.7680889287385776, 1.829845903690668, 2.664074983677924, -2.694583479824092, 0.8987334751526158, 0.08118885349405855, 0.16816695192378917, 0.2237847830527013, 2.295206844184442, 1.2162142694842464, 3.523821787374236, 4.007244550573931, -0.10657488489791037, 5.071631428074167, 6.365104234059337, 1.44246311484539, 6.69778246673892, 7.693318313357742, -0.7971076534276657, 8.005655670715313, 4.95820666322576, 3.2700131891396675, 8.449186257597782, 7.89228425541532, 2.6888897033727637, 4.533949957380163, 3.324951510968009, 2.693596345452023, 2.490666568834498, -0.045399159549034764, 2.220612445347719, 4.992788772130172, -1.401117232202727, 4.396938035282318, 3.62321849437542, -3.650073898997415, 5.160675471957861, 4.9254279713195395, -5.513108385559388, 7.274191041640829, 3.5396597748789387, -4.178767656391039, 10.067766930357788, 4.0339589109959215, -3.50978857103482, 11.888107010756256, 6.502695172376174, -2.175645716441398, 14.209432541825253, 4.810494973702525, -0.01873392858286968, 13.531291484134988, 3.366406047278309, -1.4800314668098802, 10.710066353746612, 8.097836772915551, -5.868126669205638, 13.010036081381594, 7.636392858983439, -8.025808773527615, 7.170255658933318, 4.873914773977304, -5.343338632606214, 6.8571092397342515, 0.706093272912457, 0.44240754108166225, 2.719003725000048, 6.933422296182794, -1.8179769243844157, 0.07632594460997061, 5.105766961232914, -12.423907532259518, -4.107428110705508, -2.5242170499240393, -10.216495552434086, -6.5281156508803155, -2.054913470451723, -8.942080932530708, 3.007412267281591, 0.8691078861544864, -1.8656992755492987, -6.816803109929527, 1.8445507434269128, 3.8772205947437097, -1.8482941504444077, -0.1789584950039951, -1.9871311548021207, 3.699751741837865, 1.7630246785877788, -0.1272138608940923, 6.0127284977887445, 3.391315862315225, 0.6473051851072258, 15.225939091405284, 2.3611184011102715, -0.5023927460946375, 12.05016403159511, 1.9994128154043038, 1.4851276935956703, 12.825749723860406, 4.60763658991627], 'id': 122268032, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpw3gxt2u__psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-c296k *** at Thu Oct 3 07:03:11 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -10.707361243479 -4.691997707902 -1.940393012334 14.003074004430 C -9.126736301099 -2.987331324881 -0.726222222743 12.000000000000 N -9.891083155481 -0.582666092350 -0.491992582521 14.003074004430 C -8.302346908580 1.060601621533 0.700839044457 12.000000000000 N -6.041055610547 0.577761250599 1.693264610798 14.003074004430 C -5.341569333907 -1.836614306201 1.432737170117 12.000000000000 C -6.773045981616 -3.738488565256 0.239457544514 12.000000000000 N -5.503330963865 -6.034595366733 0.270314424145 14.003074004430 C -3.362956662166 -5.477269001140 1.461235867932 12.000000000000 N -3.138792806138 -3.005716911492 2.217799724671 14.003074004430 C -0.960830985774 -1.894505658018 3.577155475093 12.000000000000 H -0.159717823184 -3.419171114814 4.746836148606 1.007825032230 C 1.009042762310 -0.768088928739 1.829845903691 12.000000000000 O 2.664074983678 -2.694583479824 0.898733475153 15.994914619570 H 0.081188853494 0.168166951924 0.223784783053 1.007825032230 C 2.295206844184 1.216214269484 3.523821787374 12.000000000000 O 4.007244550574 -0.106574884898 5.071631428074 15.994914619570 P 6.365104234059 1.442463114845 6.697782466739 30.973761998420 O 7.693318313358 -0.797107653428 8.005655670715 15.994914619570 O 4.958206663226 3.270013189140 8.449186257598 15.994914619570 O 7.892284255415 2.688889703373 4.533949957380 15.994914619570 H 3.324951510968 2.693596345452 2.490666568834 1.007825032230 C -0.045399159549 2.220612445348 4.992788772130 12.000000000000 C -1.401117232203 4.396938035282 3.623218494375 12.000000000000 O -3.650073898997 5.160675471958 4.925427971320 15.994914619570 P -5.513108385559 7.274191041641 3.539659774879 30.973761998420 O -4.178767656391 10.067766930358 4.033958910996 15.994914619570 P -3.509788571035 11.888107010756 6.502695172376 30.973761998420 O -2.175645716441 14.209432541825 4.810494973703 15.994914619570 C -0.018733928583 13.531291484135 3.366406047278 12.000000000000 O -1.480031466810 10.710066353747 8.097836772916 15.994914619570 O -5.868126669206 13.010036081382 7.636392858983 15.994914619 --- 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 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Phosphate Torsion Drives v1.0
Dataset Type	torsiondrive
UTC Datetime	2024-10-04 12:04 UTC

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

`TorsionDriveRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	229	50	0	39	0	0	0

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	20071	102	0	147	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 68 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137175781, 137175785, 137175790, 137175791, 137175793, 137175795, 137175796, 137175804, 137175805, 137175807, 137175812, 137175817, 137175820, 137175827, 137175830, 137175832, 137175835, 137175836, 137175837, 137175839, 137175840, 137176017, 137176020, 137176023, 137176028, 137176030, 137176034, 137176038, 137176039, 137176040, 137176042, 137176043, 137176047, 137176048, 137176049, 137176051, 137176052, 137176055, 137176057, 137176058, 137176060, 137176061, 137176063, 137176065, 137176066, 137176067, 137176071, 137176072, 137176074, 137176082, 137176092, 137176099, 137176102, 137176122, 137176125, 137176126, 137176130, 137176131, 137176134, 137176137, 137176138, 137176143, 137176144, 137176145, 137176147, 137176149, 137176150, 137176153} ------------------------------------- ------------------------------------- count : 20 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {137175484, 137175495, 137175673, 137175764, 137190303, 137230744, 137589884, 137706489, 137868191, 137937470, 138112638, 138136308, 138252264, 138306029, 138306030, 138329292, 138334756, 138468944, 138486731, 138495987} ------------------------------------- ------------------------------------- count : 12 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {137176044, 137176077, 137176083, 137176085, 137176088, 137176089, 137176090, 137176094, 137176095, 137176105, 137176109, 137176110} ------------------------------------- ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step self.checkCoordinateSystem(recover=True, cartesian=LastForce) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates") ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates ids : {137175778, 137174700} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 03 October 2024 11:38PM Process ID: 18648 Host: openff-qca-qm-jw-phos-dc7495cbc-9xddt PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-8.275312152721254, -9.748003549220217, 0.5920722644352492, -5.7816273686975705, -9.007391543118445, 0.9505842690318811, -3.925651535960713, -10.58431447163791, 0.1953948740778888, -1.5243387437691647, -9.73500069967823, 0.4050744197753018, -0.7026861052758784, -7.520111341156334, 1.3003200493442668, -2.6048201117594716, -6.030584274025184, 2.1219219741410478, -5.191962256845064, -6.655180814107643, 2.000565904663018, -6.65796823376222, -4.735052510943672, 2.9763696288255113, -5.0011468797006176, -2.96358599447902, 3.61884520088167, -2.512936386515581, -3.6757309305249852, 3.1716823432227765, -0.15610231430286053, -2.3052674544441905, 3.940747015580455, 1.1189933320959644, -3.764104002538508, 4.706043614381861, 1.1235093350650847, -0.9297358101538047, 1.709849002290264, 2.6582276746819575, -2.5328155858239505, 0.17939849218209625, -0.36066907433081796, -0.10837400389720786, 0.5128683098147302, 2.448709308085873, 1.2599980903743482, 3.157518823773705, 4.570590725847622, 0.36608898737039824, 4.3839278504811485, 6.981949454150291, 2.6199277064855355, 5.220598574056278, 9.160323417819, 0.8396440527486346, 5.933955053542998, 5.748891908205373, 4.072125629673432, 7.415689351317159, 7.31785766271825, 4.1402386481654885, 2.765526292233345, 2.8621630306949255, 2.860032517189928, 1.901116036093186, 0.2817215926530697, 1.933580907944942, 5.046410267649084, -1.8917292013555074, 3.5884624923324893, 4.068328152040137, -3.9264737888118173, 3.5299064384732253, 5.833690814876861, -6.577314637415596, 5.143154746616531, 5.262394639288162, -8.093917603311201, 2.856687960670627, 3.665017223260426, -10.924027708647781, 2.7751604341692357, 2.3405126894546555, -12.514298739304012, 1.1945425830342573, 4.643171073250676, -12.884383810435287, 2.592426188083708, 6.924521503785565, -10.83144443293273, 0.9639160684937921, 0.14963362878916206, -12.07595425423255, 5.3766094426140585, 2.1402732843286953, -5.973164143064399, 7.330484579823373, 3.5528499771022064, -7.8559258912797265, 5.449737902358135, 7.797595557227224, 1.1328061977127404, 2.7242375094635136, 6.749838385849609, -0.761708506986877, -0.5556892994219986, 5.766545001193426, -8.08548674944666, -11.63264790988236, 0.8469341030075296, -9.556583872272556, -8.803403964802069, 1.6588926759946538, -0.06874875468795515, -11.027437218143547, -0.26764533516756456, -5.4436366267365734, -1.1015570053854062, 4.3558020944696905, 2.050659764047646, -4.255857038987272, 0.3965239767513139, -2.5454258397077716, 2.9583228724320025, 2.204108001784401, -1.1934111424135885, 5.528772874196466, 3.8351196838294386, -13.856322998803876, 1.3259996434738475, 8.271578599832806, -14.058657974694535, 4.266852588704813, 6.57635604521503, -11.09108422599703, 3.2255910946306714, 7.750084297809753], 'id': 122268029, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmp_7x0nz80_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-9xddt *** at Thu Oct 3 23:38:55 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -8.275312152721 -9.748003549220 0.592072264435 14.003074004430 C -5.781627368698 -9.007391543118 0.950584269032 12.000000000000 N -3.925651535961 -10.584314471638 0.195394874078 14.003074004430 C -1.524338743769 -9.735000699678 0.405074419775 12.000000000000 N -0.702686105276 -7.520111341156 1.300320049344 14.003074004430 C -2.604820111759 -6.030584274025 2.121921974141 12.000000000000 C -5.191962256845 -6.655180814108 2.000565904663 12.000000000000 N -6.657968233762 -4.735052510944 2.976369628826 14.003074004430 C -5.001146879701 -2.963585994479 3.618845200882 12.000000000000 N -2.512936386516 -3.675730930525 3.171682343223 14.003074004430 C -0.156102314303 -2.305267454444 3.940747015580 12.000000000000 H 1.118993332096 -3.764104002539 4.706043614382 1.007825032230 C 1.123509335065 -0.929735810154 1.709849002290 12.000000000000 O 2.658227674682 -2.532815585824 0.179398492182 15.994914619570 H -0.360669074331 -0.108374003897 0.512868309815 1.007825032230 C 2.448709308086 1.259998090374 3.157518823774 12.000000000000 O 4.570590725848 0.366088987370 4.383927850481 15.994914619570 P 6.981949454150 2.619927706486 5.220598574056 30.973761998420 O 9.160323417819 0.839644052749 5.933955053543 15.994914619570 O 5.748891908205 4.072125629673 7.415689351317 15.994914619570 O 7.317857662718 4.140238648165 2.765526292233 15.994914619570 H 2.862163030695 2.860032517190 1.901116036093 1.007825032230 C 0.281721592653 1.933580907945 5.046410267649 12.000000000000 C -1.891729201356 3.588462492332 4.068328152040 12.000000000000 O -3.926473788812 3.529906438473 5.833690814877 15.994914619570 P -6.577314637416 5.143154746617 5.262394639288 30.973761998420 O -8.093917603311 2.856687960671 3.665017223260 15.994914619570 P -10.924027708648 2.775160434169 2.340512689455 30.973761998420 O -12.514298739304 1.194542583034 4.643171073251 15.994914619570 C -12.884383810435 2.592426188084 6.924521503786 12.000000000000 O -10.831444432933 0.963916068494 0.149633628789 15.994914619570 O -12.075954254233 5.376609442614 2.140273284329 15.994914619570 O -5.973164143064 7.330484579823 3.552849977102 15.994914619570 O -7.855925891280 5.449737902358 7.797595557227 15.994914619570 H 1.132806197713 2.724237509464 6.749838385850 1.007825032230 O -0.761708506987 -0.555689299422 5.766545001193 15.994914619570 H -8.085486749447 -11.632647909882 0.846934103008 1.007825032230 H -9.556583872273 -8.803403964802 1.658892675995 1.007825032230 H -0.068748754688 -11.027437218144 -0.267645335168 1.007825032230 H -5.443636626737 -1.101557005385 4.355802094470 1.007825032230 H 2.050659764048 -4.255857038987 0.396523976751 1.007825032230 H -2.545425839708 2.958322872432 2.204108001784 1.007825032230 H -1.193411142414 5.528772874196 3.835119683829 1.007825032230 H -13.856322998804 1.325999643474 8.271578599833 1.007825032230 H -14.058657974695 4.266852588705 6.576356045215 1.007825032230 H -11.091084225997 3.225591094631 7.750084297810 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00302 B = 0.00185 C = 0.00150 [cm^-1] Rotational constants: A = 90.43621 B = 55.42615 C = 44.84863 [MHz] Nuclear repulsion = 4153.650904456600074 Charge = -4 Multiplicity = 1 Electrons = 268 Nalpha = 134 Nbeta = 134 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 226 Number of basis functions: 488 Number of Cartesian functions: 520 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3BJ2B <= B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 938593 Total Blocks = 6602 Max Points = 256 Max Functions = 322 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs ==> Integral Setup <== DFHelper Memory: AOs need 3.437 GiB; user supplied 18.661 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Memory [MiB]: 19108 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.6757 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DGAUSS-DZVP-MIX Number of shells: 923 Number of basis functions: 2847 Number of Cartesian functions: 3398 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 5.339 [GiB]. Minimum eigenvalue in the overlap matrix is 9.3522647852E-04. Reciprocal condition number of the overlap matrix is 1.3219223077E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 488 488 ------------------------- Total 488 488 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -2703.03062449917570 -2.70303e+03 0.00000e+00 @DF-RKS iter 1: -2701.23919043046953 1.79143e+00 4.74944e-03 DIIS/ADIIS @DF-RKS iter 2: -2683.86085879552684 1.73783e+01 8.99711e-03 DIIS/ADIIS @DF-RKS iter 3: -2658.12539313868183 2.57355e+01 1.12093e-02 DIIS/ADIIS @DF-RKS iter 4: -2703.21722188847434 -4.50918e+01 1.92302e-03 DIIS/ADIIS @DF-RKS iter 5: -2703.51372600484274 -2.96504e-01 1.06529e-03 DIIS/ADIIS @DF-RKS iter 6: -2703.61760487713036 -1.03879e-01 6.58383e-04 DIIS/ADIIS @DF-RKS iter 7: -2703.65665912728400 -3.90543e-02 4.43552e-04 DIIS/ADIIS @DF-RKS iter 8: -2703.68053963995726 -2.38805e-02 1.48171e-04 DIIS/ADIIS @DF-RKS iter 9: -2703.68257600339666 -2.03636e-03 6.77027e-05 DIIS @DF-RKS iter 10: -2703.68307955652790 -5.03553e-04 2.17278e-05 DIIS @DF-RKS iter 11: -2703.68312690113999 -4.73446e-05 6.35711e-06 DIIS @DF-RKS iter 12: -2703.68313147082199 -4.56968e-06 2.71906e-06 DIIS @DF-RKS iter 13: -2703.68313308463439 -1.61381e-06 8.57770e-07 DIIS @DF-RKS iter 14: -2703.68313423496920 -1.15033e-06 5.05572e-07 DIIS @DF-RKS iter 15: -2703.68313543001932 -1.19505e-06 4.98633e-07 DIIS @DF-RKS iter 16: -2703.68313619494211 -7.64923e-07 5.41039e-07 DIIS @DF-RKS iter 17: -2703.68313669769168 -5.02750e-07 5.37536e-07 DIIS @DF-RKS iter 18: -2703.68313167083124 5.02686e-06 6.76930e-07 DIIS @DF-RKS iter 19: -2703.68312750688301 4.16395e-06 1.68845e-06 DIIS @DF-RKS iter 20: -2703.68313336963502 -5.86275e-06 8.97787e-07 DIIS @DF-RKS iter 21: -2703.68313409240909 -7.22774e-07 9.34932e-07 DIIS @DF-RKS iter 22: -2703.68313409809025 -5.68116e-09 8.12870e-07 DIIS @DF-RKS iter 23: -2703.68313221734206 1.88075e-06 5.77630e-07 DIIS @DF-RKS iter 24: -2703.68311840105116 1.38163e-05 6.24353e-06 DIIS @DF-RKS iter 25: -2703.68312110720535 -2.70615e-06 5.15122e-06 DIIS @DF-RKS iter 26: -2703.68312844174670 -7.33454e-06 1.41951e-06 DIIS @DF-RKS iter 27: -2703.68312794066196 5.01085e-07 1.57722e-06 DIIS @DF-RKS iter 28: -2703.68312800307149 -6.24095e-08 1.73107e-06 DIIS @DF-RKS iter 29: -2703.68312805983578 -5.67643e-08 1.65516e-06 DIIS @DF-RKS iter 30: -2703.68312937103292 -1.31120e-06 1.08695e-06 DIIS @DF-RKS iter 31: -2703.68312714131434 2.22972e-06 8.60752e-07 DIIS @DF-RKS iter 32: -2703.68312615438845 9.86926e-07 1.00861e-06 DIIS @DF-RKS iter 33: -2703.68312628464400 -1.30256e-07 6.44672e-07 DIIS @DF-RKS iter 34: -2703.68312585562808 4.29016e-07 6.37388e-07 DIIS @DF-RKS iter 35: -2703.68312461677624 1.23885e-06 1.35368e-06 DIIS @DF-RKS iter 36: -2703.68312458684704 2.99292e-08 1.40449e-06 DIIS @DF-RKS iter 37: -2703.68312474315553 -1.56308e-07 1.28858e-06 DIIS @DF-RKS iter 38: -2703.68312536433132 -6.21176e-07 8.31864e-07 DIIS @DF-RKS iter 39: -2703.68312548797076 -1.23639e-07 7.04161e-07 DIIS @DF-RKS iter 40: -2703.68312562682559 -1.38855e-07 5.35988e-07 DIIS @DF-RKS iter 41: -2703.68312616390631 -5.37081e-07 2.27353e-07 DIIS @DF-RKS iter 42: -2703.68312693407188 -7.70166e-07 4.04979e-07 DIIS @DF-RKS iter 43: -2703.68312546505285 1.46902e-06 3.51409e-07 DIIS @DF-RKS iter 44: -2703.68312429569824 1.16935e-06 8.87746e-07 DIIS @DF-RKS iter 45: -2703.68312439945794 -1.03760e-07 8.46304e-07 DIIS @DF-RKS iter 46: -2703.68312484782746 -4.48370e-07 6.65416e-07 DIIS @DF-RKS iter 47: -2703.68312521442567 -3.66598e-07 4.73988e-07 DIIS @DF-RKS iter 48: -2703.68312505600352 1.58422e-07 5.31474e-07 DIIS @DF-RKS iter 49: -2703.68312497227134 8.37322e-08 5.46426e-07 DIIS @DF-RKS iter 50: -2703.68312523696977 -2.64698e-07 4.16609e-07 DIIS @DF-RKS iter 51: -2703.68312536136818 -1.24398e-07 3.84599e-07 DIIS @DF-RKS iter 52: -2703.68312530469757 5.66706e-08 3.98661e-07 DIIS @DF-RKS iter 53: -2703.68312585574722 -5.51050e-07 2.23232e-07 DIIS @DF-RKS iter 54: -2703.68312593172732 -7.59801e-08 2.25727e-07 DIIS @DF-RKS iter 55: -2703.68312476225810 1.16947e-06 5.05921e-07 DIIS @DF-RKS iter 56: -2703.68312538503733 -6.22779e-07 3.10293e-07 DIIS @DF-RKS iter 57: -2703.68312576072640 -3.75689e-07 2.74900e-07 DIIS @DF-RKS iter 58: -2703.68312585751073 -9.67843e-08 2.95577e-07 DIIS @DF-RKS iter 59: -2703.68312614299430 -2.85484e-07 3.35310e-07 DIIS @DF-RKS iter 60: -2703.68312829035131 -2.14736e-06 1.31071e-06 DIIS @DF-RKS iter 61: -2703.68313024429744 -1.95395e-06 2.84400e-06 DIIS @DF-RKS iter 62: -2703.68312710817827 3.13612e-06 7.92873e-07 DIIS @DF-RKS iter 63: -2703.68312726192426 -1.53746e-07 9.96770e-07 DIIS @DF-RKS iter 64: -2703.68312814752380 -8.85600e-07 1.65957e-06 DIIS @DF-RKS iter 65: -2703.68312866900260 -5.21479e-07 1.98938e-06 DIIS @DF-RKS iter 66: -2703.68312551417648 3.15483e-06 5.09336e-07 DIIS @DF-RKS iter 67: -2703.68312512203238 3.92144e-07 5.43272e-07 DIIS @DF-RKS iter 68: -2703.68312372484479 1.39719e-06 9.28511e-07 DIIS @DF-RKS iter 69: -2703.68312531022730 -1.58538e-06 4.53733e-07 DIIS @DF-RKS iter 70: -2703.68312423522320 1.07500e-06 8.07206e-07 DIIS @DF-RKS iter 71: -2703.68312588660456 -1.65138e-06 4.34732e-07 DIIS @DF-RKS iter 72: -2703.68312580825886 7.83457e-08 4.00155e-07 DIIS @DF-RKS iter 73: -2703.68312600882246 -2.00564e-07 4.39086e-07 DIIS @DF-RKS iter 74: -2703.68312614422575 -1.35403e-07 4.79635e-07 DIIS @DF-RKS iter 75: -2703.68312605294113 9.12846e-08 4.44796e-07 DIIS @DF-RKS iter 76: -2703.68312524157409 8.11367e-07 4.56040e-07 DIIS @DF-RKS iter 77: -2703.68312506304028 1.78534e-07 5.05378e-07 DIIS @DF-RKS iter 78: -2703.68312521686084 -1.53821e-07 4.44158e-07 DIIS @DF-RKS iter 79: -2703.68312618487198 -9.68011e-07 4.43957e-07 DIIS @DF-RKS iter 80: -2703.68312636791597 -1.83044e-07 4.86737e-07 DIIS @DF-RKS iter 81: -2703.68312626462330 1.03293e-07 4.61532e-07 DIIS @DF-RKS iter 82: -2703.68312591190579 3.52718e-07 4.39784e-07 DIIS @DF-RKS iter 83: -2703.68312587505670 3.68491e-08 4.49671e-07 DIIS @DF-RKS iter 84: -2703.68312560936010 2.65697e-07 4.86786e-07 DIIS @DF-RKS iter 85: -2703.68312507734481 5.32015e-07 6.90348e-07 DIIS @DF-RKS iter 86: -2703.68312544901346 -3.71669e-07 5.31872e-07 DIIS @DF-RKS iter 87: -2703.68312531978609 1.29227e-07 5.63735e-07 DIIS @DF-RKS iter 88: -2703.68312542253807 -1.02752e-07 5.38779e-07 DIIS @DF-RKS iter 89: -2703.68312559188143 -1.69343e-07 5.05439e-07 DIIS @DF-RKS iter 90: -2703.68312546001425 1.31867e-07 5.33361e-07 DIIS @DF-RKS iter 91: -2703.68312475505445 7.04960e-07 6.87195e-07 DIIS @DF-RKS iter 92: -2703.68312759853825 -2.84348e-06 9.57728e-07 DIIS @DF-RKS iter 93: -2703.68312667061400 9.27924e-07 6.64082e-07 DIIS @DF-RKS iter 94: -2703.68312645287870 2.17735e-07 6.72944e-07 DIIS @DF-RKS iter 95: -2703.68312638507450 6.78042e-08 7.04797e-07 DIIS @DF-RKS iter 96: -2703.68312633119194 5.38826e-08 7.21593e-07 DIIS @DF-RKS iter 97: -2703.68312637670124 -4.55093e-08 7.37383e-07 DIIS @DF-RKS iter 98: -2703.68312597936938 3.97332e-07 7.99777e-07 DIIS @DF-RKS iter 99: -2703.68312591167933 6.76901e-08 8.31286e-07 DIIS @DF-RKS iter 100: -2703.68312593230621 -2.06269e-08 8.54469e-07 DIIS @DF-RKS iter 101: -2703.68312592061011 1.16961e-08 8.53979e-07 DIIS @DF-RKS iter 102: -2703.68312523689065 6.83719e-07 1.01682e-06 DIIS @DF-RKS iter 103: -2703.68312673939681 -1.50251e-06 4.45284e-07 DIIS @DF-RKS iter 104: -2703.68312626975285 4.69644e-07 4.54396e-07 DIIS @DF-RKS iter 105: -2703.68312627733212 -7.57927e-09 4.73264e-07 DIIS @DF-RKS iter 106: -2703.68312648015717 -2.02825e-07 5.06706e-07 DIIS @DF-RKS iter 107: -2703.68312618357322 2.96584e-07 4.97367e-07 DIIS @DF-RKS iter 108: -2703.68312820221217 -2.01864e-06 9.80472e-07 DIIS @DF-RKS iter 109: -2703.68312605628762 2.14592e-06 5.04282e-07 DIIS @DF-RKS iter 110: -2703.68312591633094 1.39957e-07 6.82319e-07 DIIS @DF-RKS iter 111: -2703.68312598053171 -6.42008e-08 6.90446e-07 DIIS @DF-RKS iter 112: -2703.68312601627031 -3.57386e-08 6.59903e-07 DIIS @DF-RKS iter 113: -2703.68312490650487 1.10977e-06 1.04148e-06 DIIS @DF-RKS iter 114: -2703.68312599560613 -1.08910e-06 6.13687e-07 DIIS @DF-RKS iter 115: -2703.68312618526943 -1.89663e-07 6.43206e-07 DIIS @DF-RKS iter 116: -2703.68312622025633 -3.49869e-08 6.56308e-07 DIIS @DF-RKS iter 117: -2703.68312647682978 -2.56573e-07 6.90492e-07 DIIS @DF-RKS iter 118: -2703.68312664224823 -1.65418e-07 7.71264e-07 DIIS @DF-RKS iter 119: -2703.68312767647421 -1.03423e-06 9.86533e-07 DIIS @DF-RKS iter 120: -2703.68312782683006 -1.50356e-07 1.02354e-06 DIIS @DF-RKS iter 121: -2703.68312794695839 -1.20128e-07 1.04825e-06 DIIS @DF-RKS iter 122: -2703.68312700418892 9.42769e-07 1.10557e-06 DIIS @DF-RKS iter 123: -2703.68312656731996 4.36869e-07 9.25419e-07 DIIS @DF-RKS iter 124: -2703.68312491786037 1.64946e-06 1.18876e-06 DIIS @DF-RKS iter 125: -2703.68312647847915 -1.56062e-06 9.12340e-07 DIIS @DF-RKS iter 126: -2703.68312657003571 -9.15566e-08 9.06113e-07 DIIS @DF-RKS iter 127: -2703.68312657905699 -9.02128e-09 8.98613e-07 DIIS @DF-RKS iter 128: -2703.68312658176092 -2.70393e-09 8.96299e-07 DIIS @DF-RKS iter 129: -2703.68312664990935 -6.81484e-08 8.41730e-07 DIIS @DF-RKS iter 130: -2703.68312658211153 6.77978e-08 8.31620e-07 DIIS @DF-RKS iter 131: -2703.68312654652209 3.55894e-08 8.05388e-07 DIIS @DF-RKS iter 132: -2703.68312667317923 -1.26657e-07 8.19667e-07 DIIS @DF-RKS iter 133: -2703.68313224448548 -5.57131e-06 4.02165e-06 DIIS @DF-RKS iter 134: -2703.68313172682929 5.17656e-07 4.91643e-06 DIIS @DF-RKS iter 135: -2703.68312544863284 6.27820e-06 5.38828e-07 DIIS @DF-RKS iter 136: -2703.68312381231954 1.63631e-06 1.18047e-06 DIIS @DF-RKS iter 137: -2703.68310634172940 1.74706e-05 4.01239e-06 DIIS @DF-RKS iter 138: -2703.68312697625788 -2.06345e-05 8.32100e-07 DIIS @DF-RKS iter 139: -2703.68312727572857 -2.99471e-07 9.98019e-07 DIIS @DF-RKS iter 140: -2703.68312728148703 -5.75847e-09 1.00178e-06 DIIS @DF-RKS iter 141: -2703.68312712825445 1.53233e-07 1.00453e-06 DIIS @DF-RKS iter 142: -2703.68312697923375 1.49021e-07 9.39990e-07 DIIS @DF-RKS iter 143: -2703.68312701661853 -3.73848e-08 9.83644e-07 DIIS @DF-RKS iter 144: -2703.68312715358297 -1.36964e-07 1.01676e-06 DIIS @DF-RKS iter 145: -2703.68312609187205 1.06171e-06 6.75726e-07 DIIS @DF-RKS iter 146: -2703.68312600600029 8.58718e-08 6.01358e-07 DIIS @DF-RKS iter 147: -2703.68312579612893 2.09871e-07 4.74205e-07 DIIS @DF-RKS iter 148: -2703.68312501518039 7.80949e-07 1.03008e-06 DIIS @DF-RKS iter 149: -2703.68312511652630 -1.01346e-07 8.20548e-07 DIIS @DF-RKS iter 150: -2703.68312487634830 2.40178e-07 1.05948e-06 DIIS @DF-RKS iter 151: -2703.68312575581967 -8.79471e-07 6.10692e-07 DIIS @DF-RKS iter 152: -2703.68312578718860 -3.13689e-08 5.17913e-07 DIIS @DF-RKS iter 153: -2703.68312584822706 -6.10385e-08 4.92143e-07 DIIS @DF-RKS iter 154: -2703.68312609327131 -2.45044e-07 4.80492e-07 DIIS @DF-RKS iter 155: -2703.68312696044723 -8.67176e-07 6.25482e-07 DIIS @DF-RKS iter 156: -2703.68312697572446 -1.52772e-08 6.30694e-07 DIIS @DF-RKS iter 157: -2703.68312634710264 6.28622e-07 4.59354e-07 DIIS @DF-RKS iter 158: -2703.68312629355569 5.35470e-08 4.73545e-07 DIIS @DF-RKS iter 159: -2703.68312544742366 8.46132e-07 5.63312e-07 DIIS @DF-RKS iter 160: -2703.68312524108933 2.06334e-07 6.19612e-07 DIIS @DF-RKS iter 161: -2703.68312626119086 -1.02010e-06 5.85836e-07 DIIS @DF-RKS iter 162: -2703.68312659811136 -3.36920e-07 7.25670e-07 DIIS @DF-RKS iter 163: -2703.68312630191440 2.96197e-07 6.30654e-07 DIIS @DF-RKS iter 164: -2703.68312642970159 -1.27787e-07 6.89061e-07 DIIS @DF-RKS iter 165: -2703.68312684166449 -4.11963e-07 8.33897e-07 DIIS @DF-RKS iter 166: -2703.68312627573323 5.65931e-07 6.29302e-07 DIIS @DF-RKS iter 167: -2703.68312643599074 -1.60258e-07 6.74034e-07 DIIS @DF-RKS iter 168: -2703.68312647266703 -3.66763e-08 6.88677e-07 DIIS @DF-RKS iter 169: -2703.68312536190024 1.11077e-06 7.32328e-07 DIIS @DF-RKS iter 170: -2703.68312594817689 -5.86277e-07 5.98331e-07 DIIS @DF-RKS iter 171: -2703.68312591037238 3.78045e-08 5.32338e-07 DIIS @DF-RKS iter 172: -2703.68312629794264 -3.87570e-07 5.35120e-07 DIIS @DF-RKS iter 173: -2703.68312610994190 1.88001e-07 4.59710e-07 DIIS @DF-RKS iter 174: -2703.68312638951693 -2.79575e-07 5.04078e-07 DIIS @DF-RKS iter 175: -2703.68312659474850 -2.05232e-07 5.83714e-07 DIIS @DF-RKS iter 176: -2703.68312606737345 5.27375e-07 4.12164e-07 DIIS @DF-RKS iter 177: -2703.68312603009008 3.72834e-08 3.91355e-07 DIIS @DF-RKS iter 178: -2703.68312606658810 -3.64980e-08 3.92193e-07 DIIS @DF-RKS iter 179: -2703.68312614928618 -8.26981e-08 4.10816e-07 DIIS @DF-RKS iter 180: -2703.68312183925082 4.31004e-06 1.71309e-06 DIIS @DF-RKS iter 181: -2703.68312523210989 -3.39286e-06 5.21917e-07 DIIS @DF-RKS iter 182: -2703.68312570953640 -4.77427e-07 2.76015e-07 DIIS @DF-RKS iter 183: -2703.68312585142166 -1.41885e-07 2.58762e-07 DIIS @DF-RKS iter 184: -2703.68312590699225 -5.55706e-08 2.50245e-07 DIIS @DF-RKS iter 185: -2703.68312596825126 -6.12590e-08 2.48832e-07 DIIS @DF-RKS iter 186: -2703.68312618387472 -2.15623e-07 2.52369e-07 DIIS @DF-RKS iter 187: -2703.68312619333983 -9.46511e-09 2.51130e-07 DIIS @DF-RKS iter 188: -2703.68312618598975 7.35008e-09 2.50338e-07 DIIS @DF-RKS iter 189: -2703.68312603157165 1.54418e-07 2.41707e-07 DIIS @DF-RKS iter 190: -2703.68312526725776 7.64314e-07 4.40254e-07 DIIS @DF-RKS iter 191: -2703.68312232016251 2.94710e-06 1.55163e-06 DIIS @DF-RKS iter 192: -2703.68312511106615 -2.79090e-06 5.05554e-07 DIIS @DF-RKS iter 193: -2703.68312531151150 -2.00445e-07 4.08316e-07 DIIS @DF-RKS iter 194: -2703.68312528848355 2.30280e-08 4.09452e-07 DIIS @DF-RKS iter 195: -2703.68312519141364 9.70699e-08 4.20907e-07 DIIS @DF-RKS iter 196: -2703.68312493538815 2.56025e-07 5.04622e-07 DIIS @DF-RKS iter 197: -2703.68312485862270 7.67654e-08 5.17791e-07 DIIS @DF-RKS iter 198: -2703.68312600540639 -1.14678e-06 2.37409e-07 DIIS @DF-RKS iter 199: -2703.68312641257671 -4.07170e-07 3.53276e-07 DIIS @DF-RKS iter 200: -2703.68312624282362 1.69753e-07 3.04665e-07 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 459, 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 618, 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 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, 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 1878, 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 92, 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 85, 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 526, 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 : {137176187} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8.2 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 03 October 2024 11:22PM Process ID: 138 Host: openff-qca-qm-jw-phos-dc7495cbc-6djzs PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4 Memory: 32.0 GiB Threads: 16 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {}, 'id': None, 'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, 'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'}, 'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0], [3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0], [7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0], [15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0], [22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0], [24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0], [27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0], [29, 45, 1.0]], 'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'}, 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'geometry': [-10.707354418813326, -4.6920707461521705, -1.9403853516728289, -9.126759326378226, -2.987362042439764, -0.7262358176338237, -9.891119087355385, -0.5827010537232353, -0.49204097719916307, -8.302390389278928, 1.060584589087331, 0.7007745172944388, -6.0411035220440645, 0.5777714469232238, 1.6932143242465256, -5.34158256515954, -1.8365970455763652, 1.4327330256026105, -6.773064981050387, -3.7384806403833184, 0.23946661545941064, -5.503346583568944, -6.034584618466048, 0.27035247530206064, -3.362978835711333, -5.477234439457433, 1.4612733746976105, -3.13880461470411, -3.0056807088205497, 2.217818132750039, -0.9608356000332128, -1.894479448970399, 3.577167177940291, -0.15973492485642993, -3.4191448410612297, 4.746847008490829, 1.0090453754644635, -0.7680955156994025, 1.82985087647403, 2.6640506524337715, -2.6946182745986262, 0.8987433091391372, 0.08119935505981743, 0.16816178170399793, 0.22378869268857488, 2.2952321138867378, 1.2162015273099074, 3.523817872363736, 4.007249951210507, -0.10661031169285784, 5.07161885240615, 6.3651381066836565, 1.4423977832366366, 6.697767575079211, 7.693325099979871, -0.7971938658929034, 8.005630375935324, 4.958267071604325, 3.2699611348767337, 8.44917578607474, 7.892323061040148, 2.688804761808337, 4.533928143683884, 3.3249890637347317, 2.6935671244611172, 2.49065388099184, -0.04536389774212269, 2.2206396519189533, 4.992782195089939, -1.4010711214879832, 4.396964717067199, 3.6232068352716817, -3.6500266956660536, 5.160697926739181, 4.9254242213988135, -5.513085752915155, 7.274201020531233, 3.5396683192840985, -4.178774728515693, 10.067791047776051, 4.033971579876788, -3.5098169588868666, 11.888141345043763, 6.502708259525273, -2.1756882549383847, 14.209478152194054, 4.810506146197614, -0.01876544545729209, 13.531347963908644, 3.3664300105650162, -1.4800551051564024, 10.71012472337831, 8.09785912393866, -5.8681647015182445, 13.010059746215306, 7.636393794340038, -8.025777712034017, 7.170231793623969, 4.8739327117038584, -5.343323710541838, 6.85713054383832, 0.7061011615339527, 0.44244865006568324, 2.7190327815155917, 6.933411102699924, -1.8179573452799676, 0.0763612712451302, 5.1057672789931905, -12.423904597487669, -4.107530889303512, -2.5242260775521936, -10.216464197728955, -6.52818398794389, -2.054870737487186, -8.942133202596098, 3.007393809576921, 0.8690156524670295, -1.865725958162566, -6.816766283305257, 1.8446029012628706, 3.877209345379996, -1.848352832882136, -0.1789500810399187, -1.9870906096857721, 3.6997754058083108, 1.763018456450959, -0.12716314123947317, 6.012748927127417, 3.3912959373217206, 0.6472622577792447, 15.225998906235914, 2.3611409714848364, -0.5024041161031261, 12.050214246553086, 1.9994385828138819, 1.4850977010381767, 12.825822447028498, 4.6076661669393735], 'id': 122268032, 'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]', 'molecular_formula': 'C11H14N5O13P3', 'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'}, 'molecular_charge': -4.0, 'molecular_multiplicity': 1, 'name': 'C11H14N5O13P3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_schema', 'version': '0.27.1'}, 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /fscratch/tmpk7rtigkf_psi_scratch/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-6djzs *** at Thu Oct 3 23:22:01 2024 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs => B3LYP-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.988900 a1 = 0.398100 a2 = 4.421100 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 16 Threads, 32768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -10.707354418813 -4.692070746152 -1.940385351673 14.003074004430 C -9.126759326378 -2.987362042440 -0.726235817634 12.000000000000 N -9.891119087355 -0.582701053723 -0.492040977199 14.003074004430 C -8.302390389279 1.060584589087 0.700774517294 12.000000000000 N -6.041103522044 0.577771446923 1.693214324247 14.003074004430 C -5.341582565160 -1.836597045576 1.432733025603 12.000000000000 C -6.773064981050 -3.738480640383 0.239466615459 12.000000000000 N -5.503346583569 -6.034584618466 0.270352475302 14.003074004430 C -3.362978835711 -5.477234439457 1.461273374698 12.000000000000 N -3.138804614704 -3.005680708821 2.217818132750 14.003074004430 C -0.960835600033 -1.894479448970 3.577167177940 12.000000000000 H -0.159734924856 -3.419144841061 4.746847008491 1.007825032230 C 1.009045375464 -0.768095515699 1.829850876474 12.000000000000 O 2.664050652434 -2.694618274599 0.898743309139 15.994914619570 H 0.081199355060 0.168161781704 0.223788692689 1.007825032230 C 2.295232113887 1.216201527310 3.523817872364 12.000000000000 O 4.007249951211 -0.106610311693 5.071618852406 15.994914619570 P 6.365138106684 1.442397783237 6.697767575079 30.973761998420 O 7.693325099980 -0.797193865893 8.005630375935 15.994914619570 O 4.958267071604 3.269961134877 8.449175786075 15.994914619570 O 7.892323061040 2.688804761808 4.533928143684 15.994914619570 H 3.324989063735 2.693567124461 2.490653880992 1.007825032230 C -0.045363897742 2.220639651919 4.992782195090 12.000000000000 C -1.401071121488 4.396964717067 3.623206835272 12.000000000000 O -3.650026695666 5.160697926739 4.925424221399 15.994914619570 P -5.513085752915 7.274201020531 3.539668319284 30.973761998420 O -4.178774728516 10.067791047776 4.033971579877 15.994914619570 P -3.509816958887 11.888141345044 6.502708259525 30.973761998420 O -2.175688254938 14.209478152194 4.810506146198 15.994914619570 C -0.018765445457 13.531347963909 3.366430010565 12.000000000000 O -1.480055105156 10.710124723378 8.097859123939 15.99491461957 --- 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 |

Previous Next

openforcefield / qca-dataset-submission

OpenFF Phosphate Torsion Drives v1.0 #364

New Submission Checklist

Todos

Current status - Error Cycling

Current status - Error Cycling

Current status - Error Cycling

Current status - Error Cycling

Current status - Error Cycling

Current status - Error Cycling

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Current status - Error Cycling

Current status - Error Cycling

Current status - Error Cycling

Current status - Error Cycling

Current status - Error Cycling

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Current status - Error Cycling

Current status - Error Cycling

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Current status - Error Cycling

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Current status - Error Cycling

Current status - Error Cycling

Current status - Error Cycling

Current status - Error Cycling

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

OptimizationRecord current status

OptimizationRecord Error Tracebacks:

Lifecycle - Error Cycling Report

TorsionDriveRecord current status

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status

`OptimizationRecord` Error Tracebacks:

`TorsionDriveRecord` current status

`OptimizationRecord` current status