Low coord low MW tmQM #490
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@chrisiacovella before we merge this I'll need links to the source HDF5 for full posterity. I think there's enough here for @lilyminium to take a pass at reviewing, with the knowledge that links to the files will be provided. |
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lilyminium
approved these changes
Aug 25, 2025
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Mostly LGTM, thanks Jen! My only question is why there are 471097 conformers but 480339 entry names in the dataset? Are there duplicates?
Approving so as to not block if I've missed something obvious.
In the future could you please add a semicolon to suppress output when adding entries -- 400k integers adds a lot of scrolling to the notebook!
Edit: also, why is CI failing on cmiles?
@lilyminium There are duplicate initial coordinates but at a different multiplicity. I supposed those will converge to a different geometry, so I could report it as 480,339 conformers.
Thanks for pointing this out! I didn't see that locally or in the files changed view on GitHub, I'll be sure to look at the raw file in the future.
It's because TMOS is not always able to make a valid SMILES string, so those entries are without, causing an error. |
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I see -- thanks! Yeah I think 480339 is clearer and lets users know what dataset size to expect. |
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@lilyminium Refactored to only include multiplicity=1 data, I know this was approved but with such a change I wanted to run it by you again |
lilyminium
approved these changes
Sep 3, 2025
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Here is the zenodo link to the xtb dataset: https://zenodo.org/records/17042449 sorry for the delay. |
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Did the bot turn into Jeff? |
@j-wags is a bot 🤖, but ya idk what happened |
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Hopefully fixed now, cheers! |
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| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 16202 | 1131 | 288965 | 695 | 0 | 0 | 0 |
ResultRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 07 September 2025 12:10AM
Process ID: 119
Host: openff-jac-qca-psi4-pr490-200-776d7d4964-5x7zl
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 8.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': '146972362',
'keywords': {'function_kwargs': {'properties': ['dipole_polarizabilities']},
'maxiter': 500,
'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices', 'lowdin_charges',
'mulliken_charges']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'comment': 'Molecule coordinates taken from tmQM and SMILES from tmos',
'extras': {'molecular_weight': 193.96573999999998},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [0.20907847, -0.03894518, 177.60841387, 17.93192892, 45.13591284, 203.60573207, 11.18950568,
27.43856686, 193.23225329, -8.33467518, 1.68170194, 140.62922306, 17.71071671, 8.4483881,
141.3832492, 31.43360823, -4.94733597, 134.14599528, 22.7540931, 27.93227701, 137.47912543,
-22.54012381, -8.26769614, 200.74889972, 23.61709375, -21.66545677, 187.9077179,
-25.17267593, 19.68376208, 151.35125469, -13.50243467, -23.89848903, 147.2238622,
-36.19099607, -13.18343058, 216.74338487, 38.21241787, -35.88560244, 195.05173302,
-21.82378963, 39.54510324, 147.55203618, -45.12620112, 15.02935526, 152.16098263,
-33.12446285, -29.77746412, 147.98703711, -1.02919678, -38.4820142, 140.00968943],
'id': 130582959,
'identifiers': {'molecular_formula': 'C7FeH6O3',
'molecule_hash': '639c6e20a0549924c79d191de6d95c92ea82a76e',
'smiles': '[H][C]([H])=[C]12->[Fe](<-[C-]#[O+])(<-[C-]#[O+])(<-[C-]#[O+])([C]1([H])[H])[C]2([H])[H]'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'SESLUX_sm1',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.29.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['Fe', 'O', 'C', 'C', 'C', 'H', 'H', 'C', 'C', 'C', 'C', 'O', 'O', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.29.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmptl85shl2_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-jac-qca-psi4-pr490-200-776d7d4964-5x7zl
*** at Sun Sep 7 00:10:26 2025
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1 entry FE line 978 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 12-13 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3-5, 8-11 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 6-7, 14-17 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 8192 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
FE 0.209078470000 -0.038945180000 177.608413870000 55.934936330000
O 17.931928920000 45.135912840000 203.605732070000 15.994914619570
C 11.189505680000 27.438566860000 193.232253290000 12.000000000000
C -8.334675180000 1.681701940000 140.629223060000 12.000000000000
C 17.710716710000 8.448388100000 141.383249200000 12.000000000000
H 31.433608230000 -4.947335970000 134.145995280000 1.007825032230
H 22.754093100000 27.932277010000 137.479125430000 1.007825032230
C -22.540123810000 -8.267696140000 200.748899720000 12.000000000000
C 23.617093750000 -21.665456770000 187.907717900000 12.000000000000
C -25.172675930000 19.683762080000 151.351254690000 12.000000000000
C -13.502434670000 -23.898489030000 147.223862200000 12.000000000000
O -36.190996070000 -13.183430580000 216.743384870000 15.994914619570
O 38.212417870000 -35.885602440000 195.051733020000 15.994914619570
H -21.823789630000 39.545103240000 147.552036180000 1.007825032230
H -45.126201120000 15.029355260000 152.160982630000 1.007825032230
H -33.124462850000 -29.777464120000 147.987037110000 1.007825032230
H -1.029196780000 -38.482014200000 140.009689430000 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00035 B = 0.00001 C = 0.00001 [cm^-1]
Rotational constants: A = 10.48768 B = 0.28368 C = 0.28337 [MHz]
Nuclear repulsion = 87.257104873815905
Charge = 0
Multiplicity = 1
Electrons = 98
Nalpha = 49
Nbeta = 49
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 149
Number of basis functions: 391
Number of Cartesian functions: 448
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 7.0.0
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 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 = 379683
Total Blocks = 3544
Max Points = 256
Max Functions = 45
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry FE line 1978 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 12-13 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3-5, 8-11 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 6-7, 14-17 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 0.159 GiB; user supplied 5.760 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 5898
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 92.1684
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 344
Number of basis functions: 1128
Number of Cartesian functions: 1399
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 0.240 [GiB].
Minimum eigenvalue in the overlap matrix is 2.8599412173E-02.
Reciprocal condition number of the overlap matrix is 1.0088613725E-02.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 391 391
-------------------------
Total 391 391
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -1752.01020502745405 -1.75201e+03 0.00000e+00
@DF-RKS iter 1: -1735.80866847594211 1.62015e+01 1.55680e-02 ADIIS/DIIS
@DF-RKS iter 2: -1488.72729543609466 2.47081e+02 2.06078e-02 ADIIS/DIIS
@DF-RKS iter 3: -1696.41776410516036 -2.07690e+02 1.99814e-02 ADIIS/DIIS
@DF-RKS iter 4: -1695.66500495336072 7.52759e-01 2.03419e-02 ADIIS/DIIS
@DF-RKS iter 5: -1709.26491929323493 -1.35999e+01 1.81325e-02 ADIIS/DIIS
@DF-RKS iter 6: -1699.31920677852804 9.94571e+00 2.05225e-02 ADIIS/DIIS
@DF-RKS iter 7: -1703.75251013613024 -4.43330e+00 1.93355e-02 ADIIS/DIIS
@DF-RKS iter 8: -1697.10942545346643 6.64308e+00 2.05716e-02 ADIIS/DIIS
@DF-RKS iter 9: -1697.55713293522012 -4.47707e-01 2.03156e-02 ADIIS/DIIS
@DF-RKS iter 10: -1704.27188814126885 -6.71476e+00 1.91179e-02 ADIIS/DIIS
@DF-RKS iter 11: -1702.37346011823433 1.89843e+00 1.95870e-02 ADIIS/DIIS
@DF-RKS iter 12: -1632.31036453242814 7.00631e+01 2.61720e-02 ADIIS/DIIS
@DF-RKS iter 13: -1372.24463395740395 2.60066e+02 3.41363e-02 ADIIS/DIIS
@DF-RKS iter 14: -1639.01830081200137 -2.66774e+02 1.68632e-02 ADIIS/DIIS
@DF-RKS iter 15: -1689.52924933132795 -5.05109e+01 1.82764e-02 ADIIS/DIIS
@DF-RKS iter 16: -1676.49249411271148 1.30368e+01 1.73650e-02 ADIIS/DIIS
@DF-RKS iter 17: -1687.90897583810033 -1.14165e+01 1.77337e-02 ADIIS/DIIS
@DF-RKS iter 18: -1724.61643810189867 -3.67075e+01 1.42731e-02 ADIIS/DIIS
@DF-RKS iter 19: -1707.26178748935308 1.73547e+01 1.50976e-02 ADIIS/DIIS
@DF-RKS iter 20: -1714.91132358593700 -7.64954e+00 1.44651e-02 ADIIS/DIIS
@DF-RKS iter 21: -1705.04142614049761 9.86990e+00 1.51989e-02 ADIIS/DIIS
@DF-RKS iter 22: -1707.98122632198738 -2.93980e+00 1.37217e-02 ADIIS/DIIS
@DF-RKS iter 23: -1717.94462074918465 -9.96339e+00 1.27926e-02 ADIIS/DIIS
@DF-RKS iter 24: -1721.90382948611432 -3.95921e+00 1.41292e-02 ADIIS/DIIS
@DF-RKS iter 25: -1552.57728104872058 1.69327e+02 2.58757e-02 ADIIS/DIIS
@DF-RKS iter 26: -1711.19942712887587 -1.58622e+02 1.14827e-02 ADIIS/DIIS
@DF-RKS iter 27: -1658.85541889952583 5.23440e+01 2.16279e-02 ADIIS/DIIS
@DF-RKS iter 28: -1678.97720456437310 -2.01218e+01 1.90505e-02 ADIIS/DIIS
@DF-RKS iter 29: -1666.29021998611938 1.26870e+01 2.30140e-02 ADIIS/DIIS
@DF-RKS iter 30: -1577.98714757757148 8.83031e+01 2.79161e-02 ADIIS/DIIS
@DF-RKS iter 31: -1661.41692541435577 -8.34298e+01 2.15694e-02 ADIIS/DIIS
@DF-RKS iter 32: -1634.54732891010804 2.68696e+01 2.61660e-02 ADIIS/DIIS
@DF-RKS iter 33: -1680.24322902575409 -4.56959e+01 2.11334e-02 ADIIS/DIIS
@DF-RKS iter 34: -1643.45695419644517 3.67863e+01 2.41988e-02 ADIIS/DIIS
@DF-RKS iter 35: -1622.84166161926805 2.06153e+01 3.19419e-02 ADIIS/DIIS
@DF-RKS iter 36: -1647.34598144766301 -2.45043e+01 2.54616e-02 ADIIS/DIIS
@DF-RKS iter 37: -1378.86187580302203 2.68484e+02 3.68101e-02 ADIIS/DIIS
@DF-RKS iter 38: -1589.68332456434155 -2.10821e+02 2.03857e-02 ADIIS/DIIS
@DF-RKS iter 39: -1663.99882279089024 -7.43155e+01 2.99542e-02 ADIIS/DIIS
@DF-RKS iter 40: -1655.93663194731994 8.06219e+00 2.80586e-02 ADIIS/DIIS
@DF-RKS iter 41: -1656.73946175927267 -8.02830e-01 2.82508e-02 ADIIS/DIIS
@DF-RKS iter 42: -1652.37687895548720 4.36258e+00 2.90373e-02 ADIIS/DIIS
@DF-RKS iter 43: -1657.33662814962554 -4.95975e+00 2.85642e-02 ADIIS/DIIS
@DF-RKS iter 44: -1646.68598107266439 1.06506e+01 2.99194e-02 ADIIS/DIIS
@DF-RKS iter 45: -1604.32943229409648 4.23565e+01 3.86328e-02 ADIIS/DIIS
@DF-RKS iter 46: -1681.09596667351320 -7.67665e+01 2.72653e-02 ADIIS/DIIS
@DF-RKS iter 47: -1537.95669622701166 1.43139e+02 4.03578e-02 ADIIS/DIIS
@DF-RKS iter 48: -1694.27942307778449 -1.56323e+02 2.08430e-02 ADIIS/DIIS
@DF-RKS iter 49: -1452.75443153807987 2.41525e+02 3.41585e-02 ADIIS/DIIS
@DF-RKS iter 50: -1683.70049109038291 -2.30946e+02 1.59546e-02 ADIIS/DIIS
@DF-RKS iter 51: -1649.96159863609159 3.37389e+01 2.46817e-02 ADIIS/DIIS
@DF-RKS iter 52: -1700.08927190550912 -5.01277e+01 1.82916e-02 ADIIS/DIIS
@DF-RKS iter 53: -1700.63108469118765 -5.41813e-01 1.59583e-02 ADIIS/DIIS
@DF-RKS iter 54: -1713.26902252221203 -1.26379e+01 1.73297e-02 ADIIS/DIIS
@DF-RKS iter 55: -1704.31524544101603 8.95378e+00 1.24582e-02 ADIIS/DIIS
@DF-RKS iter 56: -1683.28476293891526 2.10305e+01 2.14304e-02 ADIIS/DIIS
@DF-RKS iter 57: -1672.22134068806099 1.10634e+01 2.32741e-02 ADIIS/DIIS
@DF-RKS iter 58: -1637.73767584103962 3.44837e+01 2.86549e-02 ADIIS/DIIS
@DF-RKS iter 59: -1666.58813858599251 -2.88505e+01 2.30944e-02 ADIIS/DIIS
@DF-RKS iter 60: -1677.35095982453049 -1.07628e+01 2.22640e-02 ADIIS/DIIS
@DF-RKS iter 61: -1631.63286716687116 4.57181e+01 2.22343e-02 ADIIS/DIIS
@DF-RKS iter 62: -1674.72214726910875 -4.30893e+01 2.02317e-02 ADIIS/DIIS
@DF-RKS iter 63: -1665.62763059220879 9.09452e+00 2.44323e-02 ADIIS/DIIS
@DF-RKS iter 64: -1636.93225108959700 2.86954e+01 2.83277e-02 ADIIS/DIIS
@DF-RKS iter 65: -1689.55894863098183 -5.26267e+01 2.16622e-02 ADIIS/DIIS
@DF-RKS iter 66: -1434.56018678944997 2.54999e+02 3.77055e-02 ADIIS/DIIS
@DF-RKS iter 67: -1664.29480193706445 -2.29735e+02 1.95320e-02 ADIIS/DIIS
@DF-RKS iter 68: -1677.18744868709496 -1.28926e+01 1.88331e-02 ADIIS/DIIS
@DF-RKS iter 69: -1695.90134667403208 -1.87139e+01 1.51616e-02 ADIIS/DIIS
@DF-RKS iter 70: -1694.14588858701609 1.75546e+00 1.83254e-02 ADIIS/DIIS
@DF-RKS iter 71: -1591.41175783320068 1.02734e+02 2.71218e-02 ADIIS/DIIS
@DF-RKS iter 72: -1698.95501649820130 -1.07543e+02 1.64402e-02 ADIIS/DIIS
@DF-RKS iter 73: -1686.97546677936998 1.19795e+01 1.86732e-02 ADIIS/DIIS
@DF-RKS iter 74: -1687.73712903593241 -7.61662e-01 1.77667e-02 ADIIS/DIIS
@DF-RKS iter 75: -1673.72231696844915 1.40148e+01 1.94310e-02 ADIIS/DIIS
@DF-RKS iter 76: -1697.27644169609175 -2.35541e+01 1.66082e-02 ADIIS/DIIS
@DF-RKS iter 77: -1674.77502271098911 2.25014e+01 1.82714e-02 ADIIS/DIIS
@DF-RKS iter 78: -1698.36940580874852 -2.35944e+01 1.67161e-02 ADIIS/DIIS
@DF-RKS iter 79: -1684.61596608562922 1.37534e+01 1.71998e-02 ADIIS/DIIS
@DF-RKS iter 80: -1578.57540509888327 1.06041e+02 2.70931e-02 ADIIS/DIIS
@DF-RKS iter 81: -1691.72154038315171 -1.13146e+02 1.40044e-02 ADIIS/DIIS
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@DF-RKS iter 478: -1691.05330317580160 2.55490e+01 1.53311e-02 ADIIS/DIIS
@DF-RKS iter 479: -1679.06072854503600 1.19926e+01 1.64504e-02 ADIIS/DIIS
@DF-RKS iter 480: -1678.04919328686901 1.01154e+00 1.67374e-02 ADIIS/DIIS
@DF-RKS iter 481: -1689.94820503883670 -1.18990e+01 1.48522e-02 ADIIS/DIIS
@DF-RKS iter 482: -1660.74713519973807 2.92011e+01 1.66031e-02 ADIIS/DIIS
@DF-RKS iter 483: -1572.68483285390789 8.80623e+01 3.02272e-02 ADIIS/DIIS
@DF-RKS iter 484: -1681.86480358798940 -1.09180e+02 1.80481e-02 ADIIS/DIIS
@DF-RKS iter 485: -1703.29961779906967 -2.14348e+01 1.52977e-02 ADIIS/DIIS
@DF-RKS iter 486: -1713.74190593818730 -1.04423e+01 1.11741e-02 ADIIS/DIIS
@DF-RKS iter 487: -1526.67790362071901 1.87064e+02 3.45614e-02 ADIIS/DIIS
@DF-RKS iter 488: -1666.12744627163238 -1.39450e+02 1.87348e-02 ADIIS/DIIS
@DF-RKS iter 489: -1696.38683913580849 -3.02594e+01 1.56561e-02 ADIIS/DIIS
@DF-RKS iter 490: -1714.75689300041404 -1.83701e+01 1.20687e-02 ADIIS/DIIS
@DF-RKS iter 491: -1668.99859462671884 4.57583e+01 1.62122e-02 ADIIS/DIIS
@DF-RKS iter 492: -1709.51295177696443 -4.05144e+01 1.33424e-02 ADIIS/DIIS
@DF-RKS iter 493: -1701.36039212872333 8.15256e+00 1.38885e-02 ADIIS/DIIS
@DF-RKS iter 494: -1697.83708417826961 3.52331e+00 1.41043e-02 ADIIS/DIIS
@DF-RKS iter 495: -1700.38831258992468 -2.55123e+00 1.47623e-02 ADIIS/DIIS
@DF-RKS iter 496: -1698.66958938714242 1.71872e+00 1.55430e-02 ADIIS/DIIS
@DF-RKS iter 497: -1574.34364349061661 1.24326e+02 2.67141e-02 ADIIS/DIIS
@DF-RKS iter 498: -1686.81654638895998 -1.12473e+02 1.40293e-02 ADIIS/DIIS
@DF-RKS iter 499: -1703.31691159055117 -1.65004e+01 1.15953e-02 ADIIS/DIIS
@DF-RKS iter 500: -1706.77490312695795 -3.45799e+00 1.71602e-02 ADIIS/DIIS
PsiException: Could not converge SCF iterations in 500 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 500 iterations.
ids :
{146972362}
-------------------------------------
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 07 September 2025 12:08PM
Process ID: 2411
Host: openff-jac-qca-psi4-pr490-400-59d65bd7bb-8llq5
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 40.0 GiB
Threads: 7
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': '146794421',
'keywords': {'function_kwargs': {'properties': ['dipole_polarizabilities']},
'maxiter': 500,
'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices', 'lowdin_charges',
'mulliken_charges']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'comment': 'Molecule coordinates taken from tmQM and SMILES from tmos',
'extras': {'molecular_weight': 285.5982487999999},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [88.17452011, 11.16583541, 174.56043048, 99.32943929, 60.83671519, 190.70601981, 81.68408615,
61.20200578, 153.79962095, 59.07642344, 56.74008461, 186.84856398, 134.08748271, 0.43499427,
146.29734202, 104.32915509, 17.65949327, 124.79913862, 126.93502458, 39.73642027,
150.51123332, 62.46604039, 19.71771715, 220.56118546, 58.78534802, -18.95244875,
210.10657675, 37.74248324, 8.93121931, 189.80077556, 81.38574762, 48.76363814, 176.48398827,
114.51155429, 17.30313529, 148.51573118, 61.15953187, 4.64558848, 199.71375474, 94.68938161,
-25.48312771, 173.41328953, 101.2438295, -31.51647335, 191.95938767, 108.78121419,
-31.09525527, 159.58817385, 77.24048596, -35.5057201, 169.15064952],
'id': 130405039,
'identifiers': {'molecular_formula': 'C4CuF9H3',
'molecule_hash': '89086af9dc03668f8c17485b4793549fd22827ba',
'smiles': '[H][C]([H])([H])[Cu-]([C]([F])([F])[F])([C]([F])([F])[F])[C]([F])([F])[F]'},
'molecular_charge': -1.0,
'molecular_multiplicity': 1,
'name': 'DEKRET_sm1',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.29.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['Cu', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'C', 'C', 'C', 'C', 'H', 'H', 'H'],
'validated': True},
'protoco
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.56.0 |
| openff.toolkit | 0.17.0 |
| basis_set_exchange | 0.11 |
| qcelemental | 0.28.0 |
| rdkit | 2025.03.6 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 41352 | 759 | 262510 | 2372 | 0 | 0 | 0 |
ResultRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 07 September 2025 12:59PM
Process ID: 803
Host: openff-jac-qca-psi4-pr490-400-59d65bd7bb-99tqs
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 40.0 GiB
Threads: 7
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': '146767725',
'keywords': {'function_kwargs': {'properties': ['dipole_polarizabilities']},
'maxiter': 500,
'reference': 'uhf',
'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices', 'lowdin_charges',
'mulliken_charges']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'comment': 'Molecule coordinates taken from tmQM and SMILES from tmos',
'extras': {'molecular_weight': 380.56427999999994},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [8.49854924, 10.94415283, 9.05767917, 11.59231476, 11.4793398, 11.70322507, 7.70258841,
9.40179414, 5.29345029, 6.02866196, 8.14485259, 11.06103627, 2.88873016, -0.7431647,
11.74143121, 3.11711592, -0.34061671, 9.90886339, 2.70492308, -2.54906012, 12.14288541,
5.97471851, 13.96273001, 9.31783572, 2.41729534, 22.49922919, 11.12865173, 1.56487125,
24.17775969, 11.22814267, 4.14503955, 22.30084293, 11.71218698, 2.89592718, 0.41107885,
15.79287095, -0.52374933, 21.0142651, 8.38402096, 6.42705284, 7.29174317, 13.39630832,
7.79712195, 8.2538303, 14.55929807, 5.45926517, 5.03837108, 14.21843752, 5.82891393,
4.30177436, 16.11729971, 3.90565026, 3.58028305, 12.6319342, 3.45526511, 4.58973621,
10.22640191, 2.17021234, 3.71348334, 8.89048416, 4.5512002, 6.84241843, 9.51545917,
4.14018165, 7.72061771, 7.76233681, 3.0554056, 1.00774603, 13.54280761, 6.21072426,
15.54668861, 11.25754619, 7.67501902, 15.07467728, 12.58904356, 4.6527509, 17.70442869,
11.52462856, 4.87288999, 18.94274849, 13.16248168, 2.913413, 18.22441748, 9.60901046,
2.65568416, 16.4885519, 7.642059, 1.46928596, 16.86014444, 6.0521662, 4.16261081,
14.35479745, 7.56125471, 4.13601012, 12.99609723, 6.04864644, 1.42743116, 20.68368147,
9.6009202],
'id': 130378304,
'identifiers': {'molecular_formula': 'C12Cl2H12N4O2Zn',
'molecule_hash': '79c2b6204d9e64795418a9fb07b948cae1bbf833',
'smiles': '[Cl][Zn][Cl].[H][c]1[n][c]([H])[c]([H])[c]([C](=[O])[N]([H])[H])[c]1[H].[H][c]1[n][c]([H])[c]([H])[c]([C](=[O])[N]([H])[H])[c]1[H]'},
'molecular_charge': 0.0,
'molecular_multiplicity': 5,
'name': 'BELVIB_sm1',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.29.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['Zn', 'Cl', 'Cl', 'N', 'N', 'H', 'H', 'N', 'N', 'H', 'H', 'O', 'O', 'C', 'H', 'C', 'H', 'C',
'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.29.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmprkcknkhi_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-jac-qca-psi4-pr490-400-59d65bd7bb-99tqs
*** at Sun Sep 7 12:59:54 2025
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1 entry ZN line 1190 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2-3 entry CL line 534 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4-5, 8-9 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 6-7, 10-11, 15, 17, 20, 22, 25, 27, 30, 32 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 12-13 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 14, 16, 18-19, 21, 23-24, 26, 28-29, 31, 33 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
UKS Reference
7 Threads, 40960 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 0, multiplicity = 5:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
ZN 8.498549240000 10.944152830000 9.057679170000 63.929142010000
CL 11.592314760000 11.479339800000 11.703225070000 34.968852682000
CL 7.702588410000 9.401794140000 5.293450290000 34.968852682000
N 6.028661960000 8.144852590000 11.061036270000 14.003074004430
N 2.888730160000 -0.743164700000 11.741431210000 14.003074004430
H 3.117115920000 -0.340616710000 9.908863390000 1.007825032230
H 2.704923080000 -2.549060120000 12.142885410000 1.007825032230
N 5.974718510000 13.962730010000 9.317835720000 14.003074004430
N 2.417295340000 22.499229190000 11.128651730000 14.003074004430
H 1.564871250000 24.177759690000 11.228142670000 1.007825032230
H 4.145039550000 22.300842930000 11.712186980000 1.007825032230
O 2.895927180000 0.411078850000 15.792870950000 15.994914619570
O -0.523749330000 21.014265100000 8.384020960000 15.994914619570
C 6.427052840000 7.291743170000 13.396308320000 12.000000000000
H 7.797121950000 8.253830300000 14.559298070000 1.007825032230
C 5.459265170000 5.038371080000 14.218437520000 12.000000000000
H 5.828913930000 4.301774360000 16.117299710000 1.007825032230
C 3.905650260000 3.580283050000 12.631934200000 12.000000000000
C 3.455265110000 4.589736210000 10.226401910000 12.000000000000
H 2.170212340000 3.713483340000 8.890484160000 1.007825032230
C 4.551200200000 6.842418430000 9.515459170000 12.000000000000
H 4.140181650000 7.720617710000 7.762336810000 1.007825032230
C 3.055405600000 1.007746030000 13.542807610000 12.000000000000
C 6.210724260000 15.546688610000 11.257546190000 12.000000000000
H 7.675019020000 15.074677280000 12.589043560000 1.007825032230
C 4.652750900000 17.704428690000 11.524628560000 12.000000000000
H 4.872889990000 18.942748490000 13.162481680000 1.007825032230
C 2.913413000000 18.224417480000 9.609010460000 12.000000000000
C 2.655684160000 16.488551900000 7.642059000000 12.000000000000
H 1.469285960000 16.860144440000 6.052166200000 1.007825032230
C 4.162610810000 14.354797450000 7.561254710000 12.000000000000
H 4.136010120000 12.996097230000 6.048646440000 1.007825032230
C 1.427431160000 20.683681470000 9.600920200000 12.000000000000
Running in c1 symmetry.
Rotational constants: A = 0.00408 B = 0.00057 C = 0.00053 [cm^-1]
Rotational constants: A = 122.25691 B = 17.11077 C = 15.97355 [MHz]
Nuclear repulsion = 2343.440397103965097
Charge = 0
Multiplicity = 5
Electrons = 192
Nalpha = 98
Nbeta = 94
==> 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: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 288
Number of basis functions: 752
Number of Cartesian functions: 859
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 7.0.0
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 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 = 686089
Total Blocks = 4964
Max Points = 256
Max Functions = 480
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry ZN line 2482 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2-3 entry CL line 986 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4-5, 8-9 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 6-7, 10-11, 15, 17, 20, 22, 25, 27, 30, 32 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 12-13 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 14, 16, 18-19, 21, 23-24, 26, 28-29, 31, 33 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 5.767 GiB; user supplied 24.289 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 7
Memory [MiB]: 24871
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 37.3214
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 656
Number of basis functions: 2098
Number of Cartesian functions: 2553
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 5.711 [GiB].
Minimum eigenvalue in the overlap matrix is 3.3342888125E-05.
Reciprocal condition number of the overlap matrix is 3.3379259619E-06.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 752 752
-------------------------
Total 752 752
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter SAD: -3531.61922017264214 -3.53162e+03 0.00000e+00
@DF-UKS iter 1: -3528.44898377645313 3.17024e+00 6.64887e-03 ADIIS/DIIS
@DF-UKS iter 2: -3421.46858930509279 1.06980e+02 1.90740e-02 ADIIS/DIIS
@DF-UKS iter 3: -3530.12933945840587 -1.08661e+02 3.27991e-03 ADIIS/DIIS
@DF-UKS iter 4: -3456.36948408102216 7.37599e+01 1.18398e-02 ADIIS/DIIS
@DF-UKS iter 5: -3530.20611753210869 -7.38366e+01 3.38253e-03 ADIIS/DIIS
@DF-UKS iter 6: -3532.60865752257587 -2.40254e+00 1.89614e-03 ADIIS/DIIS
@DF-UKS iter 7: -3531.04548509767619 1.56317e+00 2.45323e-03 ADIIS/DIIS
@DF-UKS iter 8: -3533.37747823497466 -2.33199e+00 1.39967e-03 ADIIS/DIIS
@DF-UKS iter 9: -3533.21593403667202 1.61544e-01 1.32174e-03 ADIIS/DIIS
@DF-UKS iter 10: -3534.07250881608616 -8.56575e-01 8.90758e-04 ADIIS/DIIS
@DF-UKS iter 11: -3534.07047468016299 2.03414e-03 7.90747e-04 ADIIS/DIIS
@DF-UKS iter 12: -3533.65726456129778 4.13210e-01 9.94697e-04 ADIIS/DIIS
@DF-UKS iter 13: -3534.13604344260330 -4.78779e-01 7.97739e-04 ADIIS/DIIS
@DF-UKS iter 14: -3534.21007857183258 -7.40351e-02 5.79543e-04 ADIIS/DIIS
@DF-UKS iter 15: -3534.24420894138848 -3.41304e-02 5.47446e-04 ADIIS/DIIS
@DF-UKS iter 16: -3534.31938313926958 -7.51742e-02 3.45376e-04 ADIIS/DIIS
@DF-UKS iter 17: -3534.29509731774760 2.42858e-02 4.18295e-04 ADIIS/DIIS
@DF-UKS iter 18: -3534.25451198009750 4.05853e-02 4.88391e-04 ADIIS/DIIS
@DF-UKS iter 19: -3534.34537920366665 -9.08672e-02 2.55577e-04 ADIIS/DIIS
@DF-UKS iter 20: -3534.35775255993531 -1.23734e-02 1.87369e-04 ADIIS/DIIS
@DF-UKS iter 21: -3534.31952691294464 3.82256e-02 3.18115e-04 ADIIS/DIIS
@DF-UKS iter 22: -3534.35844502954569 -3.89181e-02 1.88958e-04 ADIIS/DIIS
@DF-UKS iter 23: -3534.35757994982396 8.65080e-04 1.96696e-04 ADIIS/DIIS
@DF-UKS iter 24: -3534.36587344014106 -8.29349e-03 1.42899e-04 ADIIS/DIIS
@DF-UKS iter 25: -3534.35934689262422 6.52655e-03 1.72421e-04 ADIIS/DIIS
@DF-UKS iter 26: -3534.36267978797696 -3.33290e-03 1.53138e-04 ADIIS/DIIS
@DF-UKS iter 27: -3534.36725225027158 -4.57246e-03 1.19238e-04 ADIIS/DIIS
@DF-UKS iter 28: -3534.35543497094795 1.18173e-02 2.03335e-04 ADIIS/DIIS
@DF-UKS iter 29: -3534.33496680580629 2.04682e-02 2.83734e-04 ADIIS/DIIS
@DF-UKS iter 30: -3534.35157811901217 -1.66113e-02 2.25890e-04 ADIIS/DIIS
@DF-UKS iter 31: -3534.35432401065373 -2.74589e-03 2.02080e-04 ADIIS/DIIS
@DF-UKS iter 32: -3534.25173529423591 1.02589e-01 4.42382e-04 ADIIS/DIIS
@DF-UKS iter 33: -3534.36007471329322 -1.08339e-01 1.73485e-04 ADIIS/DIIS
@DF-UKS iter 34: -3534.32087572314094 3.91990e-02 3.51146e-04 ADIIS/DIIS
@DF-UKS iter 35: -3534.34452468349991 -2.36490e-02 2.79232e-04 ADIIS/DIIS
@DF-UKS iter 36: -3534.28439806436882 6.01266e-02 3.76599e-04 ADIIS/DIIS
@DF-UKS iter 37: -3534.35184892126745 -6.74509e-02 2.19853e-04 ADIIS/DIIS
@DF-UKS iter 38: -3534.34916359797762 2.68532e-03 2.33530e-04 ADIIS/DIIS
@DF-UKS iter 39: -3534.35450045508787 -5.33686e-03 2.06584e-04 ADIIS/DIIS
@DF-UKS iter 40: -3534.29472548144258 5.97750e-02 3.97898e-04 ADIIS/DIIS
@DF-UKS iter 41: -3534.35998622631223 -6.52607e-02 1.83389e-04 ADIIS/DIIS
@DF-UKS iter 42: -3534.35642189198779 3.56433e-03 1.95762e-04 ADIIS/DIIS
@DF-UKS iter 43: -3534.35743677108530 -1.01488e-03 1.90514e-04 ADIIS/DIIS
@DF-UKS iter 44: -3534.35165050000023 5.78627e-03 2.20714e-04 ADIIS/DIIS
@DF-UKS iter 45: -3534.21901790224547 1.32633e-01 4.70924e-04 ADIIS/DIIS
@DF-UKS iter 46: -3534.34726255770011 -1.28245e-01 2.64273e-04 ADIIS/DIIS
@DF-UKS iter 47: -3534.22755940603201 1.19703e-01 4.99136e-04 ADIIS/DIIS
@DF-UKS iter 48: -3534.36560578873241 -1.38046e-01 1.32913e-04 ADIIS/DIIS
@DF-UKS iter 49: -3534.29752924253216 6.80765e-02 3.70774e-04 ADIIS/DIIS
@DF-UKS iter 50: -3534.36391259203174 -6.63833e-02 1.57942e-04 ADIIS/DIIS
@DF-UKS iter 51: -3534.25805239228703 1.05860e-01 4.44373e-04 ADIIS/DIIS
@DF-UKS iter 52: -3534.35982568990448 -1.01773e-01 1.83772e-04 ADIIS/DIIS
@DF-UKS iter 53: -3534.36753952318350 -7.71383e-03 1.27547e-04 ADIIS/DIIS
@DF-UKS iter 54: -3534.35458464372368 1.29549e-02 2.09435e-04 ADIIS/DIIS
@DF-UKS iter 55: -3534.35929931318469 -4.71467e-03 1.81745e-04 ADIIS/DIIS
@DF-UKS iter 56: -3534.20416401867396 1.55135e-01 4.86949e-04 ADIIS/DIIS
@DF-UKS iter 57: -3534.36777239547700 -1.63608e-01 1.21957e-04 ADIIS/DIIS
@DF-UKS iter 58: -3534.33048823432728 3.72842e-02 2.87438e-04 ADIIS/DIIS
@DF-UKS iter 59: -3534.31376985656379 1.67184e-02 3.33268e-04 ADIIS/DIIS
@DF-UKS iter 60: -3534.37276957916856 -5.89997e-02 6.03912e-05 DIIS
@DF-UKS iter 61: -3534.36613132044158 6.63826e-03 1.31603e-04 ADIIS/DIIS
@DF-UKS iter 62: -3534.30324733994166 6.28840e-02 3.55583e-04 ADIIS/DIIS
@DF-UKS iter 63: -3534.37259376751126 -6.93464e-02 6.11568e-05 DIIS
@DF-UKS iter 64: -3534.32758686722173 4.50069e-02 2.96768e-04 ADIIS/DIIS
@DF-UKS iter 65: -3534.33316715855517 -5.58029e-03 2.81601e-04 ADIIS/DIIS
@DF-UKS iter 66: -3534.30188618332977 3.12810e-02 3.49130e-04 ADIIS/DIIS
@DF-UKS iter 67: -3534.30876083454632 -6.87465e-03 3.45919e-04 ADIIS/DIIS
@DF-UKS iter 68: -3534.37040106788027 -6.16402e-02 9.74767e-05 DIIS
@DF-UKS iter 69: -3534.35126651858945 1.91345e-02 2.14583e-04 ADIIS/DIIS
@DF-UKS iter 70: -3534.35473236306507 -3.46584e-03 2.07571e-04 ADIIS/DIIS
@DF-UKS iter 71: -3534.36100027467000 -6.26791e-03 1.60041e-04 ADIIS/DIIS
@DF-UKS iter 72: -3534.36460689358410 -3.60662e-03 1.44689e-04 ADIIS/DIIS
@DF-UKS iter 73: -3534.35718081942650 7.42607e-03 1.79698e-04 ADIIS/DIIS
@DF-UKS iter 74: -3534.21739899819841 1.39782e-01 5.67340e-04 ADIIS/DIIS
@DF-UKS iter 75: -3534.36789057378792 -1.50492e-01 1.15611e-04 ADIIS/DIIS
@DF-UKS iter 76: -3534.28391809386358 8.39725e-02 3.92891e-04 ADIIS/DIIS
@DF-UKS iter 77: -3534.34919087769276 -6.52728e-02 2.38016e-04 ADIIS/DIIS
@DF-UKS iter 78: -3534.30814340946426 4.10475e-02 3.55677e-04 ADIIS/DIIS
@DF-UKS iter 79: -3534.35299978934836 -4.48564e-02 2.14631e-04 ADIIS/DIIS
@DF-UKS iter 80: -3534.34062748499673 1.23723e-02 2.64943e-04 ADIIS/DIIS
@DF-UKS iter 81: -3534.32925224033215 1.13752e-02 2.82276e-04 ADIIS/DIIS
@DF-UKS iter 82: -3534.34960362183165 -2.03514e-02 2.29521e-04 ADIIS/DIIS
@DF-UKS iter 83: -3534.34932535233520 2.78269e-04 2.31029e-04 ADIIS/DIIS
@DF-UKS iter 84: -3534.26166015416538 8.76652e-02 4.46345e-04 ADIIS/DIIS
@DF-UKS iter 85: -3534.35354076212343 -9.18806e-02 2.11833e-04 ADIIS/DIIS
@DF-UKS iter 86: -3534.33022408572970 2.33167e-02 3.30594e-04 ADIIS/DIIS
@DF-UKS iter 87: -3534.26386459282548 6.63595e-02 4.26872e-04 ADIIS/DIIS
@DF-UKS iter 88: -3534.35066171752442 -8.67971e-02 2.26936e-04 ADIIS/DIIS
@DF-UKS iter 89: -3534.34928238096154 1.37934e-03 2.33384e-04 ADIIS/DIIS
@DF-UKS iter 90: -3534.34409523397699 5.18715e-03 2.62670e-04 ADIIS/DIIS
@DF-UKS iter 91: -3534.34614328554653 -2.04805e-03 2.56456e-04 ADIIS/DIIS
@DF-UKS iter 92: -3534.16777525790621 1.78368e-01 5.29462e-04 ADIIS/DIIS
@DF-UKS iter 93: -3534.36259290215639 -1.94818e-01 1.75407e-04 ADIIS/DIIS
@DF-UKS iter 94: -3534.36355457883428 -9.61677e-04 1.64069e-04 ADIIS/DIIS
@DF-UKS iter 95: -3534.31320252518390 5.03521e-02 3.38770e-04 ADIIS/DIIS
@DF-UKS iter 96: -3534.31451775078676 -1.31523e-03 3.38384e-04 ADIIS/DIIS
@DF-UKS iter 97: -3534.37022233140033 -5.57046e-02 9.73900e-05 DIIS
@DF-UKS iter 98: -3534.30934624997417 6.08761e-02 3.37033e-04 ADIIS/DIIS
@DF-UKS iter 99: -3534.35891180006956 -4.95656e-02 1.85430e-04 ADIIS/DIIS
@DF-UKS iter 100: -3534.35557920416522 3.33260e-03 2.04694e-04 ADIIS/DIIS
@DF-UKS iter 101: -3534.33504237054103 2.05368e-02 2.68501e-04 ADIIS/DIIS
@DF-UKS iter 102: -3534.29017364225228 4.48687e-02 3.72321e-04 ADIIS/DIIS
@DF-UKS iter 103: -3534.16149395196499 1.28680e-01 5.35954e-04 ADIIS/DIIS
@DF-UKS iter 104: -3534.34714367262904 -1.85650e-01 2.53164e-04 ADIIS/DIIS
@DF-UKS iter 105: -3534.35442104918775 -7.27738e-03 2.16321e-04 ADIIS/DIIS
@DF-UKS iter 106: -3534.36416916358758 -9.74811e-03 1.51463e-04 ADIIS/DIIS
@DF-UKS iter 107: -3534.33888354762530 2.52856e-02 2.80901e-04 ADIIS/DIIS
@DF-UKS iter 108: -3533.81711745975872 5.21766e-01 9.29354e-04 ADIIS/DIIS
@DF-UKS iter 109: -3534.20351881161105 -3.86401e-01 5.63155e-04 ADIIS/DIIS
@DF-UKS iter 110: -3534.34771138353290 -1.44193e-01 2.59998e-04 ADIIS/DIIS
@DF-UKS iter 111: -3534.37206029335584 -2.43489e-02 7.78882e-05 DIIS
@DF-UKS iter 112: -3534.33198834672476 4.00719e-02 2.86907e-04 ADIIS/DIIS
@DF-UKS iter 113: -3534.36343478505387 -3.14464e-02 1.53797e-04 ADIIS/DIIS
@DF-UKS iter 114: -3534.33779241047159 2.56424e-02 2.62345e-04 ADIIS/DIIS
@DF-UKS iter 115: -3534.36611104504254 -2.83186e-02 1.49206e-04 ADIIS/DIIS
@DF-UKS iter 116: -3534.29970090253028 6.64101e-02 3.55309e-04 ADIIS/DIIS
@DF-UKS iter 117: -3534.36508830760522 -6.53874e-02 1.45625e-04 ADIIS/DIIS
@DF-UKS iter 118: -3534.29416932233289 7.09190e-02 3.57973e-04 ADIIS/DIIS
@DF-UKS iter 119: -3534.33433318913967 -4.01639e-02 2.68669e-04 ADIIS/DIIS
@DF-UKS iter 120: -3534.37154122815400 -3.72080e-02 7.34806e-05 DIIS
@DF-UKS iter 121: -3534.36212650621701 9.41472e-03 1.62995e-04 ADIIS/DIIS
@DF-UKS iter 122: -3534.36808195304457 -5.95545e-03 1.24375e-04 ADIIS/DIIS
@DF-UKS iter 123: -3534.36901414396107 -9.32191e-04 1.07607e-04 ADIIS/DIIS
@DF-UKS iter 124: -3534.36433371910925 4.68042e-03 1.47396e-04 ADIIS/DIIS
@DF-UKS iter 125: -3534.35276575923172 1.15680e-02 2.04829e-04 ADIIS/DIIS
@DF-UKS iter 126: -3534.36432919390336 -1.15634e-02 1.45654e-04 ADIIS/DIIS
@DF-UKS iter 127: -3534.35885256241227 5.47663e-03 1.77624e-04 ADIIS/DIIS
@DF-UKS iter 128: -3534.35741779561977 1.43477e-03 1.85750e-04 ADIIS/DIIS
@DF-UKS iter 129: -3534.33767045145532 1.97473e-02 2.66342e-04 ADIIS/DIIS
@DF-UKS iter 130: -3534.35782177807141 -2.01513e-02 1.85288e-04 ADIIS/DIIS
@DF-UKS iter 131: -3534.27974178233035 7.80800e-02 3.88051e-04 ADIIS/DIIS
@DF-UKS iter 132: -3534.36312374666886 -8.33820e-02 1.53288e-04 ADIIS/DIIS
@DF-UKS iter 133: -3534.36511010920231 -1.98636e-03 1.34105e-04 ADIIS/DIIS
@DF-UKS iter 134: -3534.36973649769016 -4.62639e-03 9.79920e-05 DIIS
@DF-UKS iter 135: -3534.37252418814205 -2.78769e-03 6.36726e-05 DIIS
@DF-UKS iter 136: -3534.30410432741883 6.84199e-02 3.47753e-04 ADIIS/DIIS
@DF-UKS iter 137: -3534.32755261725652 -2.34483e-02 3.21110e-04 ADIIS/DIIS
@DF-UKS iter 138: -3534.37206502920799 -4.45124e-02 7.35598e-05 DIIS
@DF-UKS iter 139: -3534.30199356081584 7.00715e-02 3.55999e-04 ADIIS/DIIS
@DF-UKS iter 140: -3534.30384214484275 -1.84858e-03 3.49632e-04 ADIIS/DIIS
@DF-UKS iter 141: -3534.29939396978034 4.44818e-03 3.59806e-04 ADIIS/DIIS
@DF-UKS iter 142: -3534.29729794329478 2.09603e-03 3.64861e-04 ADIIS/DIIS
@DF-UKS iter 143: -3534.32354003927730 -2.62421e-02 3.07288e-04 ADIIS/DIIS
@DF-UKS iter 144: -3534.33930912377764 -1.57691e-02 2.78360e-04 ADIIS/DIIS
@DF-UKS iter 145: -3534.36312472913687 -2.38156e-02 1.53961e-04 ADIIS/DIIS
@DF-UKS iter 146: -3534.27837881434834 8.47459e-02 4.40469e-04 ADIIS/DIIS
@DF-UKS iter 147: -3534.35694918760373 -7.85704e-02 2.13341e-04 ADIIS/DIIS
@DF-UKS iter 148: -3534.36427052632644 -7.32134e-03 1.54883e-04 ADIIS/DIIS
@DF-UKS iter 149: -3534.26155292378871 1.02718e-01 4.23538e-04 ADIIS/DIIS
@DF-UKS iter 150: -3534.35216239312558 -9.06095e-02 2.31678e-04 ADIIS/DIIS
@DF-UKS iter 151: -3534.36233611556645 -1.01737e-02 1.65760e-04 ADIIS/DIIS
@DF-UKS iter 152: -3534.36180957589659 5.26540e-04 1.56420e-04 ADIIS/DIIS
@DF-UKS iter 153: -3534.30483430408594 5.69753e-02 3.50486e-04 ADIIS/DIIS
@DF-UKS iter 154: -3534.29451758538335 1.03167e-02 3.65525e-04 ADIIS/DIIS
@DF-UKS iter 155: -3534.37131027503392 -7.67927e-02 8.20957e-05 DIIS
@DF-UKS iter 156: -3534.27931318149558 9.19971e-02 4.49826e-04 ADIIS/DIIS
@DF-UKS iter 157: -3534.35823656309731 -7.89234e-02 1.85248e-04 ADIIS/DIIS
@DF-UKS iter 158: -3534.36366822255195 -5.43166e-03 1.63609e-04 ADIIS/DIIS
@DF-UKS iter 159: -3534.35625893062752 7.40929e-03 1.94576e-04 ADIIS/DIIS
@DF-UKS iter 160: -3534.36501487838814 -8.75595e-03 1.44040e-04 ADIIS/DIIS
@DF-UKS iter 161: -3534.36017758091202 4.83730e-03 1.73095e-04 ADIIS/DIIS
@DF-UKS iter 162: -3534.36475158991107 -4.57401e-03 1.57617e-04 ADIIS/DIIS
@DF-UKS iter 163: -3534.35556017088356 9.19142e-03 2.04391e-04 ADIIS/DIIS
@DF-UKS iter 164: -3534.29122478802310 6.43354e-02 3.73646e-04 ADIIS/DIIS
@DF-UKS iter 165: -3534.30870550264945 -1.74807e-02 3.38877e-04 ADIIS/DIIS
@DF-UKS iter 166: -3534.34637177022387 -3.76663e-02 2.74962e-04 ADIIS/DIIS
@DF-UKS iter 167: -3534.30752643615324 3.88453e-02 3.66672e-04 ADIIS/DIIS
@DF-UKS iter 168: -3534.31008249722663 -2.55606e-03 3.65027e-04 ADIIS/DIIS
@DF-UKS iter 169: -3534.31311617904112 -3.03368e-03 3.25027e-04 ADIIS/DIIS
@DF-UKS iter 170: -3534.32932712340425 -1.62109e-02 2.84258e-04 ADIIS/DIIS
@DF-UKS iter 171: -3534.31037642821002 1.89507e-02 3.29892e-04 ADIIS/DIIS
@DF-UKS iter 172: -3534.32296357422820 -1.25871e-02 3.00718e-04 ADIIS/DIIS
@DF-UKS iter 173: -3534.30987690416396 1.30867e-02 3.37203e-04 ADIIS/DIIS
@DF-UKS iter 174: -3534.22690375696357 8.29731e-02 6.18252e-04 ADIIS/DIIS
@DF-UKS iter 175: -3534.32391666343528 -9.70129e-02 3.44342e-04 ADIIS/DIIS
@DF-UKS iter 176: -3534.29481933263924 2.90973e-02 3.54228e-04 ADIIS/DIIS
@DF-UKS iter 177: -3534.33564613607859 -4.08268e-02 2.95845e-04 ADIIS/DIIS
@DF-UKS iter 178: -3534.27092757520131 6.47186e-02 3.94104e-04 ADIIS/DIIS
@DF-UKS iter 179: -3533.97686243132057 2.94065e-01 8.19645e-04 ADIIS/DIIS
@DF-UKS iter 180: -3534.35754212434813 -3.80680e-01 1.79885e-04 ADIIS/DIIS
@DF-UKS iter 181: -3534.36001515017642 -2.47303e-03 1.76419e-04 ADIIS/DIIS
@DF-UKS iter 182: -3534.36656654668241 -6.55140e-03 1.30180e-04 ADIIS/DIIS
@DF-UKS iter 183: -3534.35786064908098 8.70590e-03 1.86499e-04 ADIIS/DIIS
@DF-UKS iter 184: -3534.29274999701011 6.51107e-02 4.18745e-04 ADIIS/DIIS
@DF-UKS iter 185: -3534.33704165770177 -4.42917e-02 2.63958e-04 ADIIS/DIIS
@DF-UKS iter 186: -3534.31065525278837 2.63864e-02 3.29080e-04 ADIIS/DIIS
@DF-UKS iter 187: -3534.35730114928674 -4.66459e-02 1.82341e-04 ADIIS/DIIS
@DF-UKS iter 188: -3534.37003280029239 -1.27317e-02 1.01144e-04 ADIIS/DIIS
@DF-UKS iter 189: -3534.29687727815872 7.31555e-02 3.75163e-04 ADIIS/DIIS
@DF-UKS iter 190: -3534.33534719370937 -3.84699e-02 2.77751e-04 ADIIS/DIIS
@DF-UKS iter 191: -3534.30948556284966 2.58616e-02 3.38903e-04 ADIIS/DIIS
@DF-UKS iter 192: -3534.30183408235644 7.65148e-03 3.54997e-04 ADIIS/DIIS
@DF-UKS iter 193: -3534.31690864238590 -1.50746e-02 3.23833e-04 ADIIS/DIIS
@DF-UKS iter 194: -3534.30925356663784 7.65508e-03 3.45783e-04 ADIIS/DIIS
@DF-UKS iter 195: -3534.30597445751755 3.27911e-03 3.47416e-04 ADIIS/DIIS
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@DF-UKS iter 393: -3534.25746847199662 4.28067e-02 4.97740e-04 ADIIS/DIIS
@DF-UKS iter 394: -3534.37271811261962 -1.15250e-01 6.13084e-05 DIIS
@DF-UKS iter 395: -3534.35064115312844 2.20770e-02 2.25224e-04 ADIIS/DIIS
@DF-UKS iter 396: -3534.29750307940776 5.31381e-02 3.59821e-04 ADIIS/DIIS
@DF-UKS iter 397: -3534.34120751070714 -4.37044e-02 2.49484e-04 ADIIS/DIIS
@DF-UKS iter 398: -3534.26795120163251 7.32563e-02 4.57889e-04 ADIIS/DIIS
@DF-UKS iter 399: -3534.35525434742112 -8.73031e-02 1.94156e-04 ADIIS/DIIS
@DF-UKS iter 400: -3534.29499034756464 6.02640e-02 3.60040e-04 ADIIS/DIIS
@DF-UKS iter 401: -3534.35984659844598 -6.48563e-02 1.69755e-04 ADIIS/DIIS
@DF-UKS iter 402: -3534.35203046059223 7.81614e-03 2.07382e-04 ADIIS/DIIS
@DF-UKS iter 403: -3534.37167970234213 -1.96492e-02 7.56993e-05 DIIS
@DF-UKS iter 404: -3534.36896939820963 2.71030e-03 1.07704e-04 ADIIS/DIIS
@DF-UKS iter 405: -3534.36671752579196 2.25187e-03 1.29301e-04 ADIIS/DIIS
@DF-UKS iter 406: -3534.36558143388947 1.13609e-03 1.36628e-04 ADIIS/DIIS
@DF-UKS iter 407: -3534.28200834420841 8.35731e-02 4.22776e-04 ADIIS/DIIS
@DF-UKS iter 408: -3534.37218293526939 -9.01746e-02 7.05052e-05 DIIS
@DF-UKS iter 409: -3534.30383785960112 6.83451e-02 3.69024e-04 ADIIS/DIIS
@DF-UKS iter 410: -3534.32536906782661 -2.15312e-02 3.05272e-04 ADIIS/DIIS
@DF-UKS iter 411: -3534.31378374541555 1.15853e-02 3.32464e-04 ADIIS/DIIS
@DF-UKS iter 412: -3534.37388263998491 -6.00989e-02 3.18283e-05 DIIS
@DF-UKS iter 413: -3534.34531192954000 2.85707e-02 2.39031e-04 ADIIS/DIIS
@DF-UKS iter 414: -3534.36776901113171 -2.24571e-02 1.16984e-04 ADIIS/DIIS
@DF-UKS iter 415: -3534.37254857075413 -4.77956e-03 6.44541e-05 DIIS
@DF-UKS iter 416: -3534.36967162716337 2.87694e-03 9.84642e-05 DIIS
@DF-UKS iter 417: -3534.36958000343202 9.16237e-05 1.01495e-04 ADIIS/DIIS
@DF-UKS iter 418: -3534.37376301304539 -4.18301e-03 3.54737e-05 DIIS
@DF-UKS iter 419: -3534.36995114343608 3.81187e-03 9.55647e-05 DIIS
@DF-UKS iter 420: -3534.36167111311670 8.28003e-03 1.62207e-04 ADIIS/DIIS
@DF-UKS iter 421: -3534.31122292337113 5.04482e-02 3.35619e-04 ADIIS/DIIS
@DF-UKS iter 422: -3534.32949840393030 -1.82755e-02 2.90087e-04 ADIIS/DIIS
@DF-UKS iter 423: -3534.32784470208253 1.65370e-03 2.96893e-04 ADIIS/DIIS
@DF-UKS iter 424: -3534.37013838233543 -4.22937e-02 9.24370e-05 DIIS
@DF-UKS iter 425: -3534.35971969640605 1.04187e-02 1.74491e-04 ADIIS/DIIS
@DF-UKS iter 426: -3534.34641873720966 1.33010e-02 2.34452e-04 ADIIS/DIIS
@DF-UKS iter 427: -3534.37416858482493 -2.77498e-02 1.72016e-05 DIIS
@DF-UKS iter 428: -3534.33271707971198 4.14515e-02 2.82795e-04 ADIIS/DIIS
@DF-UKS iter 429: -3534.37426786102833 -4.15508e-02 8.56870e-06 DIIS
@DF-UKS iter 430: -3534.36237195203057 1.18959e-02 1.58983e-04 ADIIS/DIIS
@DF-UKS iter 431: -3534.37240959331984 -1.00376e-02 6.38638e-05 DIIS
@DF-UKS iter 432: -3534.31435113317593 5.80585e-02 3.32859e-04 ADIIS/DIIS
@DF-UKS iter 433: -3534.36967206804275 -5.53209e-02 9.93050e-05 DIIS
@DF-UKS iter 434: -3534.35250725957303 1.71648e-02 2.11121e-04 ADIIS/DIIS
@DF-UKS iter 435: -3534.36254990348743 -1.00426e-02 1.57218e-04 ADIIS/DIIS
@DF-UKS iter 436: -3534.36859292630015 -6.04302e-03 1.09943e-04 ADIIS/DIIS
@DF-UKS iter 437: -3534.36946480470397 -8.71878e-04 1.01425e-04 ADIIS/DIIS
@DF-UKS iter 438: -3534.35172399214844 1.77408e-02 2.14634e-04 ADIIS/DIIS
@DF-UKS iter 439: -3534.37321814520828 -2.14942e-02 4.85425e-05 DIIS
@DF-UKS iter 440: -3534.34911957496297 2.40986e-02 2.26729e-04 ADIIS/DIIS
@DF-UKS iter 441: -3534.35467358375399 -5.55401e-03 2.02977e-04 ADIIS/DIIS
@DF-UKS iter 442: -3534.37339854439278 -1.87250e-02 4.58132e-05 DIIS
@DF-UKS iter 443: -3534.36462489443920 8.77365e-03 1.43389e-04 ADIIS/DIIS
@DF-UKS iter 444: -3534.36594790035224 -1.32301e-03 1.33599e-04 ADIIS/DIIS
@DF-UKS iter 445: -3534.36336920774011 2.57869e-03 1.50169e-04 ADIIS/DIIS
@DF-UKS iter 446: -3534.31470119607593 4.86680e-02 3.32199e-04 ADIIS/DIIS
@DF-UKS iter 447: -3534.37293962589638 -5.82384e-02 5.40562e-05 DIIS
@DF-UKS iter 448: -3534.34106974293172 3.18699e-02 2.56314e-04 ADIIS/DIIS
@DF-UKS iter 449: -3534.34451570103874 -3.44596e-03 2.43657e-04 ADIIS/DIIS
@DF-UKS iter 450: -3534.34208934588241 2.42636e-03 2.53576e-04 ADIIS/DIIS
@DF-UKS iter 451: -3534.34812472459544 -6.03538e-03 2.29637e-04 ADIIS/DIIS
@DF-UKS iter 452: -3534.35141090295610 -3.28618e-03 2.13103e-04 ADIIS/DIIS
@DF-UKS iter 453: -3534.36477875318496 -1.33679e-02 1.42987e-04 ADIIS/DIIS
@DF-UKS iter 454: -3534.33400180584704 3.07769e-02 2.75955e-04 ADIIS/DIIS
@DF-UKS iter 455: -3534.36640217357171 -3.24004e-02 1.30836e-04 ADIIS/DIIS
@DF-UKS iter 456: -3534.33406196200121 3.23402e-02 2.75849e-04 ADIIS/DIIS
@DF-UKS iter 457: -3534.32319139347965 1.08706e-02 3.08700e-04 ADIIS/DIIS
@DF-UKS iter 458: -3534.31871713187502 4.47426e-03 3.51365e-04 ADIIS/DIIS
@DF-UKS iter 459: -3534.36336472998255 -4.46476e-02 1.58986e-04 ADIIS/DIIS
@DF-UKS iter 460: -3534.36987981565562 -6.51509e-03 9.93370e-05 DIIS
@DF-UKS iter 461: -3534.30341722983758 6.64626e-02 3.50020e-04 ADIIS/DIIS
@DF-UKS iter 462: -3534.35763656456083 -5.42193e-02 1.90688e-04 ADIIS/DIIS
@DF-UKS iter 463: -3534.33526940217098 2.23672e-02 2.74859e-04 ADIIS/DIIS
@DF-UKS iter 464: -3534.32176707509643 1.35023e-02 3.12766e-04 ADIIS/DIIS
@DF-UKS iter 465: -3534.31938479265500 2.38228e-03 3.24296e-04 ADIIS/DIIS
@DF-UKS iter 466: -3534.31846582713479 9.18966e-04 3.38345e-04 ADIIS/DIIS
@DF-UKS iter 467: -3534.29591847547727 2.25474e-02 3.67447e-04 ADIIS/DIIS
@DF-UKS iter 468: -3534.30301523226899 -7.09676e-03 3.69119e-04 ADIIS/DIIS
@DF-UKS iter 469: -3534.36414361321386 -6.11284e-02 1.50446e-04 ADIIS/DIIS
@DF-UKS iter 470: -3534.35604586898353 8.09774e-03 1.89910e-04 ADIIS/DIIS
@DF-UKS iter 471: -3534.33399301371082 2.20529e-02 3.01268e-04 ADIIS/DIIS
@DF-UKS iter 472: -3534.36289734016646 -2.89043e-02 1.67227e-04 ADIIS/DIIS
@DF-UKS iter 473: -3534.30658154423827 5.63158e-02 3.84094e-04 ADIIS/DIIS
@DF-UKS iter 474: -3534.36549305900462 -5.89115e-02 1.46371e-04 ADIIS/DIIS
@DF-UKS iter 475: -3534.29667785638776 6.88152e-02 3.68944e-04 ADIIS/DIIS
@DF-UKS iter 476: -3534.36204748743694 -6.53696e-02 1.67259e-04 ADIIS/DIIS
@DF-UKS iter 477: -3534.35066722033071 1.13803e-02 2.14953e-04 ADIIS/DIIS
@DF-UKS iter 478: -3534.34853551578908 2.13170e-03 2.24334e-04 ADIIS/DIIS
@DF-UKS iter 479: -3534.29110940586543 5.74261e-02 4.13746e-04 ADIIS/DIIS
@DF-UKS iter 480: -3534.35016518984821 -5.90558e-02 2.22732e-04 ADIIS/DIIS
@DF-UKS iter 481: -3534.31770423872194 3.24610e-02 3.25206e-04 ADIIS/DIIS
@DF-UKS iter 482: -3534.34713193655034 -2.94277e-02 2.51374e-04 ADIIS/DIIS
@DF-UKS iter 483: -3534.36102255294600 -1.38906e-02 1.71671e-04 ADIIS/DIIS
@DF-UKS iter 484: -3534.34847551072971 1.25470e-02 2.40516e-04 ADIIS/DIIS
@DF-UKS iter 485: -3534.35131187268735 -2.83636e-03 2.20176e-04 ADIIS/DIIS
@DF-UKS iter 486: -3534.28231767156512 6.89942e-02 3.88363e-04 ADIIS/DIIS
@DF-UKS iter 487: -3534.37095010162375 -8.86324e-02 9.65935e-05 DIIS
@DF-UKS iter 488: -3534.28431111806003 8.66390e-02 3.79222e-04 ADIIS/DIIS
@DF-UKS iter 489: -3534.35686197635960 -7.25509e-02 1.96843e-04 ADIIS/DIIS
@DF-UKS iter 490: -3534.30757170721017 4.92903e-02 3.49043e-04 ADIIS/DIIS
@DF-UKS iter 491: -3534.30322239682300 4.34931e-03 3.52742e-04 ADIIS/DIIS
@DF-UKS iter 492: -3534.31419005360249 -1.09677e-02 3.29427e-04 ADIIS/DIIS
@DF-UKS iter 493: -3534.36103496270744 -4.68449e-02 1.88484e-04 ADIIS/DIIS
@DF-UKS iter 494: -3534.28444038944826 7.65946e-02 3.75693e-04 ADIIS/DIIS
@DF-UKS iter 495: -3534.33938282032932 -5.49424e-02 2.90824e-04 ADIIS/DIIS
@DF-UKS iter 496: -3534.30100919859615 3.83736e-02 3.59403e-04 ADIIS/DIIS
@DF-UKS iter 497: -3534.31071495710967 -9.70576e-03 3.46655e-04 ADIIS/DIIS
@DF-UKS iter 498: -3534.29718327208093 1.35317e-02 3.95729e-04 ADIIS/DIIS
@DF-UKS iter 499: -3534.36465108151788 -6.74678e-02 1.47329e-04 ADIIS/DIIS
@DF-UKS iter 500: -3534.00976769864383 3.54883e-01 7.83522e-04 ADIIS/DIIS
PsiException: Could not converge SCF iterations in 500 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 500 iterations.
ids :
{146767725}
-------------------------------------
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Compl
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.56.0 |
| openff.toolkit | 0.17.0 |
| basis_set_exchange | 0.11 |
| qcelemental | 0.28.0 |
| rdkit | 2025.03.6 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 56186 | 717 | 246977 | 3113 | 0 | 0 | 0 |
ResultRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Tuesday, 09 September 2025 12:59AM
Process ID: 467
Host: openff-jac-qca-psi4-pr490-400-59d65bd7bb-4d482
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 40.0 GiB
Threads: 7
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': '146892757',
'keywords': {'function_kwargs': {'properties': ['dipole_polarizabilities']},
'maxiter': 500,
'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices', 'lowdin_charges',
'mulliken_charges']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'comment': 'Molecule coordinates taken from tmQM and SMILES from tmos',
'extras': {'molecular_weight': 320.50902},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [143.7396634, 34.66886779, 86.07580646, 122.61658333, 52.82495683, 119.52284922, 152.60409946,
42.09583199, 46.85207012, 175.70455902, 31.67659914, 107.72670585, 132.2024943, -0.67236772,
98.34100784, 198.68493466, 39.8036993, 101.74211915, 217.25260756, 44.33397767, 119.61625076,
211.52554548, 40.16137376, 144.85342414, 187.72123327, 31.26748454, 151.0053984,
170.03688087, 27.33620054, 131.89237526, 144.56485083, 17.56896172, 140.07036926,
139.02536031, 18.84250677, 162.37913548, 130.34047139, -0.74590206, 123.49601304,
115.13243117, -18.16974539, 136.06927226, 101.7026958, -35.82734431, 122.289515,
104.36470581, -36.02551087, 96.23121542, 119.73965686, -18.01382857, 85.15307897,
202.0365005, 42.91280366, 81.80673161, 235.57812873, 51.14838779, 113.80766801, 225.3363274,
43.78227862, 159.43585048, 182.18141947, 27.55946158, 170.27450962, 114.00780215,
-17.00375897, 156.39400015, 89.44610269, -49.12945231, 131.69242705, 94.59333575,
-49.66075736, 84.70127162, 122.21334816, -17.2063531, 64.90216883],
'id': 130503201,
'identifiers': {'molecular_formula': 'C11Cl2H8N2OZn',
'molecule_hash': '830ed8de0b1fc4864bbda83869cbbb5b613ec3a7',
'smiles': '[Cl][Zn][Cl].[H][c]1[n][c]([C](=[O])[c]2[n][c]([H])[c]([H])[c]([H])[c]2[H])[c]([H])[c]([H])[c]1[H]'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'LUCBOA_sm1',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.29.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['Zn', 'Cl', 'Cl', 'N', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.29.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp7b6nqeou_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-jac-qca-psi4-pr490-400-59d65bd7bb-4d482
*** at Tue Sep 9 00:59:27 2025
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1 entry ZN line 1190 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2-3 entry CL line 534 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4-5 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 6-11, 13-17 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 12 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 18-25 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
7 Threads, 40960 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
ZN 143.739663400000 34.668867790000 86.075806460000 63.929142010000
CL 122.616583330000 52.824956830000 119.522849220000 34.968852682000
CL 152.604099460000 42.095831990000 46.852070120000 34.968852682000
N 175.704559020000 31.676599140000 107.726705850000 14.003074004430
N 132.202494300000 -0.672367720000 98.341007840000 14.003074004430
C 198.684934660000 39.803699300000 101.742119150000 12.000000000000
C 217.252607560000 44.333977670000 119.616250760000 12.000000000000
C 211.525545480000 40.161373760000 144.853424140000 12.000000000000
C 187.721233270000 31.267484540000 151.005398400000 12.000000000000
C 170.036880870000 27.336200540000 131.892375260000 12.000000000000
C 144.564850830000 17.568961720000 140.070369260000 12.000000000000
O 139.025360310000 18.842506770000 162.379135480000 15.994914619570
C 130.340471390000 -0.745902060000 123.496013040000 12.000000000000
C 115.132431170000 -18.169745390000 136.069272260000 12.000000000000
C 101.702695800000 -35.827344310000 122.289515000000 12.000000000000
C 104.364705810000 -36.025510870000 96.231215420000 12.000000000000
C 119.739656860000 -18.013828570000 85.153078970000 12.000000000000
H 202.036500500000 42.912803660000 81.806731610000 1.007825032230
H 235.578128730000 51.148387790000 113.807668010000 1.007825032230
H 225.336327400000 43.782278620000 159.435850480000 1.007825032230
H 182.181419470000 27.559461580000 170.274509620000 1.007825032230
H 114.007802150000 -17.003758970000 156.394000150000 1.007825032230
H 89.446102690000 -49.129452310000 131.692427050000 1.007825032230
H 94.593335750000 -49.660757360000 84.701271620000 1.007825032230
H 122.213348160000 -17.206353100000 64.902168830000 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00013 B = 0.00001 C = 0.00001 [cm^-1]
Rotational constants: A = 3.81604 B = 0.16054 C = 0.15709 [MHz]
Nuclear repulsion = 193.599015007329825
Charge = 0
Multiplicity = 1
Electrons = 160
Nalpha = 80
Nbeta = 80
==> 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: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 228
Number of basis functions: 604
Number of Cartesian functions: 691
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 7.0.0
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 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 = 556977
Total Blocks = 5213
Max Points = 256
Max Functions = 59
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry ZN line 2482 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2-3 entry CL line 986 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4-5 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 6-11, 13-17 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 12 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 18-25 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 0.389 GiB; user supplied 29.630 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 7
Memory [MiB]: 30341
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 94.8336
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 532
Number of basis functions: 1720
Number of Cartesian functions: 2105
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 0.370 [GiB].
Minimum eigenvalue in the overlap matrix is 2.8599412173E-02.
Reciprocal condition number of the overlap matrix is 1.0088613725E-02.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 604 604
-------------------------
Total 604 604
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -3295.65451140204368 -3.29565e+03 0.00000e+00
@DF-RKS iter 1: -3290.35340294407524 5.30111e+00 8.43725e-03 DIIS/ADIIS
@DF-RKS iter 2: -3135.32171172464587 1.55032e+02 1.76330e-02 DIIS/ADIIS
@DF-RKS iter 3: -3155.60944159809742 -2.02877e+01 1.27081e-02 DIIS/ADIIS
@DF-RKS iter 4: -3281.95181733745403 -1.26342e+02 5.18690e-03 DIIS/ADIIS
@DF-RKS iter 5: -3202.12764481029581 7.98242e+01 1.25722e-02 DIIS/ADIIS
@DF-RKS iter 6: -3234.42995324090361 -3.23023e+01 1.05749e-02 DIIS/ADIIS
@DF-RKS iter 7: -3202.86746908208488 3.15625e+01 1.14752e-02 DIIS/ADIIS
@DF-RKS iter 8: -3217.17118121758176 -1.43037e+01 1.08946e-02 DIIS/ADIIS
@DF-RKS iter 9: -3231.58127851298696 -1.44101e+01 9.88331e-03 DIIS/ADIIS
@DF-RKS iter 10: -3220.47805215456538 1.11032e+01 1.07079e-02 DIIS/ADIIS
@DF-RKS iter 11: -3226.15359303958303 -5.67554e+00 1.05167e-02 DIIS/ADIIS
@DF-RKS iter 12: -3228.89785676948304 -2.74426e+00 1.06320e-02 DIIS/ADIIS
@DF-RKS iter 13: -3208.57540047437169 2.03225e+01 1.36334e-02 DIIS/ADIIS
@DF-RKS iter 14: -3233.13798393004708 -2.45626e+01 1.03123e-02 DIIS/ADIIS
@DF-RKS iter 15: -2933.73405178850544 2.99404e+02 2.59847e-02 DIIS/ADIIS
@DF-RKS iter 16: -3068.39157334741640 -1.34658e+02 2.11211e-02 DIIS/ADIIS
@DF-RKS iter 17: -3208.18630997257105 -1.39795e+02 1.00881e-02 DIIS/ADIIS
@DF-RKS iter 18: -3164.15133126210412 4.40350e+01 1.26603e-02 DIIS/ADIIS
@DF-RKS iter 19: -3233.80678992941739 -6.96555e+01 9.47375e-03 DIIS/ADIIS
@DF-RKS iter 20: -3245.71888564686969 -1.19121e+01 9.30215e-03 DIIS/ADIIS
@DF-RKS iter 21: -3257.11585032235189 -1.13970e+01 7.99343e-03 DIIS/ADIIS
@DF-RKS iter 22: -3240.94010598809245 1.61757e+01 8.43583e-03 DIIS/ADIIS
@DF-RKS iter 23: -3265.89051275639304 -2.49504e+01 7.35022e-03 DIIS/ADIIS
@DF-RKS iter 24: -3221.56040517065321 4.43301e+01 9.10794e-03 DIIS/ADIIS
@DF-RKS iter 25: -3192.73811453877306 2.88223e+01 1.22394e-02 DIIS/ADIIS
@DF-RKS iter 26: -3240.79040847224724 -4.80523e+01 7.87800e-03 DIIS/ADIIS
@DF-RKS iter 27: -3230.00675127305158 1.07837e+01 1.09155e-02 DIIS/ADIIS
@DF-RKS iter 28: -3233.20348624741837 -3.19673e+00 9.74736e-03 DIIS/ADIIS
@DF-RKS iter 29: -3255.82753113460194 -2.26240e+01 7.80728e-03 DIIS/ADIIS
@DF-RKS iter 30: -3249.12036691236699 6.70716e+00 7.50151e-03 DIIS/ADIIS
@DF-RKS iter 31: -3224.39945532840420 2.47209e+01 8.89114e-03 DIIS/ADIIS
@DF-RKS iter 32: -3227.82459273845643 -3.42514e+00 9.69139e-03 DIIS/ADIIS
@DF-RKS iter 33: -3235.23950237731560 -7.41491e+00 9.22023e-03 DIIS/ADIIS
@DF-RKS iter 34: -3028.68970564802112 2.06550e+02 2.11396e-02 DIIS/ADIIS
@DF-RKS iter 35: -3183.72382496291812 -1.55034e+02 1.24609e-02 DIIS/ADIIS
@DF-RKS iter 36: -3219.19341223343326 -3.54696e+01 1.05423e-02 DIIS/ADIIS
@DF-RKS iter 37: -3199.18482170426660 2.00086e+01 1.15637e-02 DIIS/ADIIS
@DF-RKS iter 38: -3254.16691786127876 -5.49821e+01 7.84536e-03 DIIS/ADIIS
@DF-RKS iter 39: -3082.65949358844227 1.71507e+02 1.84843e-02 DIIS/ADIIS
@DF-RKS iter 40: -3146.97402277020137 -6.43145e+01 1.46392e-02 DIIS/ADIIS
@DF-RKS iter 41: -3195.86507078294835 -4.88910e+01 1.09350e-02 DIIS/ADIIS
@DF-RKS iter 42: -3263.94562198980566 -6.80806e+01 6.89384e-03 DIIS/ADIIS
@DF-RKS iter 43: -3111.63557637480653 1.52310e+02 1.67984e-02 DIIS/ADIIS
@DF-RKS iter 44: -3229.41035343672593 -1.17775e+02 1.01579e-02 DIIS/ADIIS
@DF-RKS iter 45: -3169.85816367454072 5.95522e+01 1.38107e-02 DIIS/ADIIS
@DF-RKS iter 46: -3203.24727343566656 -3.33891e+01 1.32547e-02 DIIS/ADIIS
@DF-RKS iter 47: -3241.03472099118198 -3.77874e+01 8.31995e-03 DIIS/ADIIS
@DF-RKS iter 48: -3250.30443311254066 -9.26971e+00 7.85153e-03 DIIS/ADIIS
@DF-RKS iter 49: -3200.18217087561334 5.01223e+01 1.18962e-02 DIIS/ADIIS
@DF-RKS iter 50: -3249.78371600817491 -4.96015e+01 8.00623e-03 DIIS/ADIIS
@DF-RKS iter 51: -3268.71274386170899 -1.89290e+01 6.49974e-03 DIIS/ADIIS
@DF-RKS iter 52: -3247.69905345013558 2.10137e+01 8.85174e-03 DIIS/ADIIS
@DF-RKS iter 53: -3113.07900631982420 1.34620e+02 1.54307e-02 DIIS/ADIIS
@DF-RKS iter 54: -3236.33707175099698 -1.23258e+02 9.21574e-03 DIIS/ADIIS
@DF-RKS iter 55: -3216.53116007945073 1.98059e+01 1.18691e-02 DIIS/ADIIS
@DF-RKS iter 56: -3176.79624151115468 3.97349e+01 1.30996e-02 DIIS/ADIIS
@DF-RKS iter 57: -3237.31764863615308 -6.05214e+01 8.91638e-03 DIIS/ADIIS
@DF-RKS iter 58: -3257.39032207543551 -2.00727e+01 7.15573e-03 DIIS/ADIIS
@DF-RKS iter 59: -3182.87690376492628 7.45134e+01 1.35957e-02 DIIS/ADIIS
@DF-RKS iter 60: -3227.31566290294359 -4.44388e+01 1.13565e-02 DIIS/ADIIS
@DF-RKS iter 61: -3227.19014966486247 1.25513e-01 1.14056e-02 DIIS/ADIIS
@DF-RKS iter 62: -3071.20155785017778 1.55989e+02 2.01135e-02 DIIS/ADIIS
@DF-RKS iter 63: -3202.65232092012911 -1.31451e+02 1.21887e-02 DIIS/ADIIS
@DF-RKS iter 64: -3214.95538632221178 -1.23031e+01 1.08244e-02 DIIS/ADIIS
@DF-RKS iter 65: -3242.35928978296579 -2.74039e+01 8.10246e-03 DIIS/ADIIS
@DF-RKS iter 66: -3149.94178648167099 9.24175e+01 1.43587e-02 DIIS/ADIIS
@DF-RKS iter 67: -3138.82380230451417 1.11180e+01 1.44533e-02 DIIS/ADIIS
@DF-RKS iter 68: -3224.16082051015383 -8.53370e+01 9.79864e-03 DIIS/ADIIS
@DF-RKS iter 69: -2984.05982977120357 2.40101e+02 2.28040e-02 DIIS/ADIIS
@DF-RKS iter 70: -3181.79536774846702 -1.97736e+02 1.19292e-02 DIIS/ADIIS
@DF-RKS iter 71: -3254.23575332210930 -7.24404e+01 7.29748e-03 DIIS/ADIIS
@DF-RKS iter 72: -3089.71050120696282 1.64525e+02 1.81626e-02 DIIS/ADIIS
@DF-RKS iter 73: -3178.81004344954954 -8.90995e+01 1.31831e-02 DIIS/ADIIS
@DF-RKS iter 74: -3180.75421994770068 -1.94418e+00 1.29642e-02 DIIS/ADIIS
@DF-RKS iter 75: -3234.11542565305717 -5.33612e+01 9.05607e-03 DIIS/ADIIS
@DF-RKS iter 76: -3202.00263438403454 3.21128e+01 1.21296e-02 DIIS/ADIIS
@DF-RKS iter 77: -3243.97265523716396 -4.19700e+01 8.48692e-03 DIIS/ADIIS
@DF-RKS iter 78: -3165.48112496206795 7.84915e+01 1.33874e-02 DIIS/ADIIS
@DF-RKS iter 79: -3230.34265602792220 -6.48615e+01 9.89151e-03 DIIS/ADIIS
@DF-RKS iter 80: -3264.36223308022727 -3.40196e+01 7.08379e-03 DIIS/ADIIS
@DF-RKS iter 81: -3208.19281887471152 5.61694e+01 9.64003e-03 DIIS/ADIIS
@DF-RKS iter 82: -3004.05201936576395 2.04141e+02 2.13516e-02 DIIS/ADIIS
@DF-RKS iter 83: -3227.67056997852751 -2.23619e+02 9.10751e-03 DIIS/ADIIS
@DF-RKS iter 84: -3194.50686048720627 3.31637e+01 1.22226e-02 DIIS/ADIIS
@DF-RKS iter 85: -3248.90641899230786 -5.43996e+01 7.80403e-03 DIIS/ADIIS
@DF-RKS iter 86: -3238.41379253265222 1.04926e+01 7.36182e-03 DIIS/ADIIS
@DF-RKS iter 87: -3164.39593328806950 7.40179e+01 1.45561e-02 DIIS/ADIIS
@DF-RKS iter 88: -3199.15016732790264 -3.47542e+01 1.15811e-02 DIIS/ADIIS
@DF-RKS iter 89: -3268.09999649091560 -6.89498e+01 6.16956e-03 DIIS/ADIIS
@DF-RKS iter 90: -3237.52095646208227 3.05790e+01 8.80340e-03 DIIS/ADIIS
@DF-RKS iter 91: -3252.62705857522769 -1.51061e+01 8.22699e-03 DIIS/ADIIS
@DF-RKS iter 92: -3271.41887631238751 -1.87918e+01 6.13287e-03 DIIS/ADIIS
@DF-RKS iter 93: -3240.09723155770644 3.13216e+01 8.74399e-03 DIIS/ADIIS
@DF-RKS iter 94: -3243.16253041107348 -3.06530e+00 9.72108e-03 DIIS/ADIIS
@DF-RKS iter 95: -3244.31490844974860 -1.15238e+00 8.11977e-03 DIIS/ADIIS
@DF-RKS iter 96: -3198.66687133934420 4.56480e+01 1.28845e-02 DIIS/ADIIS
@DF-RKS iter 97: -3221.70028160469974 -2.30334e+01 1.20803e-02 DIIS/ADIIS
@DF-RKS iter 98: -3216.29796987286272 5.40231e+00 1.28309e-02 DIIS/ADIIS
@DF-RKS iter 99: -3246.58762829348234 -3.02897e+01 7.78510e-03 DIIS/ADIIS
@DF-RKS iter 100: -3164.52770504154614 8.20599e+01 1.26370e-02 DIIS/ADIIS
@DF-RKS iter 101: -3269.70733410894536 -1.05180e+02 6.01870e-03 DIIS/ADIIS
@DF-RKS iter 102: -3244.06641628118950 2.56409e+01 7.94114e-03 DIIS/ADIIS
@DF-RKS iter 103: -3211.58596583702410 3.24805e+01 1.04583e-02 DIIS/ADIIS
@DF-RKS iter 104: -3255.95937197414696 -4.43734e+01 7.92435e-03 DIIS/ADIIS
@DF-RKS iter 105: -3251.81819263790749 4.14118e+00 7.87163e-03 DIIS/ADIIS
@DF-RKS iter 106: -3243.31346776588680 8.50472e+00 8.58433e-03 DIIS/ADIIS
@DF-RKS iter 107: -3246.44529916657029 -3.13183e+00 8.32104e-03 DIIS/ADIIS
@DF-RKS iter 108: -3239.61050400147451 6.83480e+00 8.61654e-03 DIIS/ADIIS
@DF-RKS iter 109: -3161.41611954391828 7.81944e+01 1.36895e-02 DIIS/ADIIS
@DF-RKS iter 110: -3213.24510230414080 -5.18290e+01 9.76685e-03 DIIS/ADIIS
@DF-RKS iter 111: -3236.89603163765241 -2.36509e+01 8.79583e-03 DIIS/ADIIS
@DF-RKS iter 112: -2998.09499764438488 2.38801e+02 2.21574e-02 DIIS/ADIIS
@DF-RKS iter 113: -3184.81897318045048 -1.86724e+02 1.30744e-02 DIIS/ADIIS
@DF-RKS iter 114: -3183.29482069193546 1.52415e+00 1.32821e-02 DIIS/ADIIS
@DF-RKS iter 115: -3187.42401277944191 -4.12919e+00 1.23403e-02 DIIS/ADIIS
@DF-RKS iter 116: -3106.08174726519792 8.13423e+01 1.76548e-02 DIIS/ADIIS
@DF-RKS iter 117: -3180.40006375136045 -7.43183e+01 1.27947e-02 DIIS/ADIIS
@DF-RKS iter 118: -3172.01023157585541 8.38983e+00 1.39081e-02 DIIS/ADIIS
@DF-RKS iter 119: -3229.39186759438098 -5.73816e+01 1.02090e-02 DIIS/ADIIS
@DF-RKS iter 120: -3255.24280586186705 -2.58509e+01 8.60997e-03 DIIS/ADIIS
@DF-RKS iter 121: -3194.88752336825200 6.03553e+01 9.95887e-03 DIIS/ADIIS
@DF-RKS iter 122: -3210.74621455711258 -1.58587e+01 1.27587e-02 DIIS/ADIIS
@DF-RKS iter 123: -3248.22157051117301 -3.74754e+01 1.01048e-02 DIIS/ADIIS
@DF-RKS iter 124: -3248.23392498197973 -1.23545e-02 9.40302e-03 DIIS/ADIIS
@DF-RKS iter 125: -3256.89711027545718 -8.66319e+00 9.58439e-03 DIIS/ADIIS
@DF-RKS iter 126: -3108.60538697710126 1.48292e+02 1.92103e-02 DIIS/ADIIS
@DF-RKS iter 127: -3185.99994918534730 -7.73946e+01 1.31634e-02 DIIS/ADIIS
@DF-RKS iter 128: -3168.17221092916088 1.78277e+01 1.45272e-02 DIIS/ADIIS
@DF-RKS iter 129: -3215.73947414339773 -4.75673e+01 1.19176e-02 DIIS/ADIIS
@DF-RKS iter 130: -3189.47230180924225 2.62672e+01 1.39529e-02 DIIS/ADIIS
@DF-RKS iter 131: -3227.58652783627576 -3.81142e+01 1.12289e-02 DIIS/ADIIS
@DF-RKS iter 132: -3107.72578493969559 1.19861e+02 1.79900e-02 DIIS/ADIIS
@DF-RKS iter 133: -3160.41045140235110 -5.26847e+01 1.50644e-02 DIIS/ADIIS
@DF-RKS iter 134: -3197.89003929397722 -3.74796e+01 1.17594e-02 DIIS/ADIIS
@DF-RKS iter 135: -3215.04703189276643 -1.71570e+01 1.14212e-02 DIIS/ADIIS
@DF-RKS iter 136: -3240.58395238656476 -2.55369e+01 1.02044e-02 DIIS/ADIIS
@DF-RKS iter 137: -3220.80769298854966 1.97763e+01 1.07631e-02 DIIS/ADIIS
@DF-RKS iter 138: -3139.81602753696689 8.09917e+01 1.76831e-02 DIIS/ADIIS
@DF-RKS iter 139: -3259.26811899002860 -1.19452e+02 7.29546e-03 DIIS/ADIIS
@DF-RKS iter 140: -2948.96424163931488 3.10304e+02 1.92974e-02 DIIS/ADIIS
@DF-RKS iter 141: -3195.08295266342247 -2.46119e+02 1.17120e-02 DIIS/ADIIS
@DF-RKS iter 142: -3140.58476952055707 5.44982e+01 1.47109e-02 DIIS/ADIIS
@DF-RKS iter 143: -3242.00712644828400 -1.01422e+02 8.76617e-03 DIIS/ADIIS
@DF-RKS iter 144: -3239.52184949293496 2.48528e+00 7.97417e-03 DIIS/ADIIS
@DF-RKS iter 145: -3257.71807990865909 -1.81962e+01 7.56731e-03 DIIS/ADIIS
@DF-RKS iter 146: -3254.90164230082519 2.81644e+00 8.30846e-03 DIIS/ADIIS
@DF-RKS iter 147: -3197.66015288367089 5.72415e+01 1.24271e-02 DIIS/ADIIS
@DF-RKS iter 148: -3252.52850296620181 -5.48684e+01 7.87852e-03 DIIS/ADIIS
@DF-RKS iter 149: -3261.83461574393050 -9.30611e+00 6.63672e-03 DIIS/ADIIS
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@DF-RKS iter 490: -2892.49459312608997 3.57991e+02 2.73702e-02 DIIS/ADIIS
@DF-RKS iter 491: -3158.97229794839222 -2.66478e+02 1.33962e-02 DIIS/ADIIS
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@DF-RKS iter 500: -3247.91771356418076 9.73360e+00 8.42084e-03 DIIS/ADIIS
PsiException: Could not converge SCF iterations in 500 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 500 iterations.
ids :
{146892757}
-------------------------------------
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Tuesday, 09 September 2025 12:58AM
Process ID: 371
Host: openff-jac-qca-psi4-pr490-400-59d65bd7bb-245n7
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 40.0 GiB
Threads: 7
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': '146891260',
'keywords': {'function_kwargs': {'properties': ['dipole_polarizabilities']},
'maxiter': 500,
'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices', 'lowdin_charges',
'mulliken_charges']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'comment': 'Molecule coordinates taken from tmQM and SMILES from tmos',
'extras': {'molecular_weight': 348.56548},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.56.0 |
| openff.toolkit | 0.17.0 |
| basis_set_exchange | 0.11 |
| qcelemental | 0.28.0 |
| rdkit | 2025.03.6 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 71612 | 1137 | 229902 | 4342 | 0 | 0 | 0 |
ResultRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 10 September 2025 12:59AM
Process ID: 587
Host: openff-jac-qca-psi4-pr490-400-59d65bd7bb-7bnm6
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 40.0 GiB
Threads: 7
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': '146948174',
'keywords': {'function_kwargs': {'properties': ['dipole_polarizabilities']},
'maxiter': 500,
'reference': 'uhf',
'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices', 'lowdin_charges',
'mulliken_charges']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'comment': 'Molecule coordinates taken from tmQM and SMILES from tmos',
'extras': {'molecular_weight': 391.63212000000004},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-1.50690193, 13.41268791, 13.09026157, 2.22630373, 14.56343974, 14.90368463, -1.63673701,
10.13884418, 14.66315139, -1.2838461, 8.08676127, 13.34920621, -1.10951403, 8.19841888,
11.32066999, -1.26671413, 5.68443248, 14.4517773, -1.82091392, 5.56837457, 16.99526523,
-2.1842878, 3.71325143, 17.78935933, -2.26155229, 7.76940749, 18.42610422, -2.13350963,
10.05091052, 17.12141635, -2.52623213, 11.81626824, 18.02879905, -2.78895818, 7.7371053,
21.21825475, -0.91873761, 7.82194595, 22.1684158, -3.66253633, 5.98931497, 21.80548946,
-3.92673894, 9.36134148, 21.67440402, -0.90226626, 3.2535526, 12.93759149, -2.67571247,
2.22116487, 12.8084418, 0.55245337, 2.05898209, 13.84644695, -0.33672521, 3.73228184,
11.0437637, -5.17363216, 12.52561714, 10.88050574, -1.30278382, 16.65911384, 11.29350232,
-1.83894202, 18.9224311, 12.20529376, -2.30372569, 18.92160521, 14.16996741, -1.61175021,
21.13260719, 10.77506655, -0.68988264, 20.82033237, 8.32197247, -0.56711027, 22.46954555,
7.00986028, -0.23255313, 18.46455517, 7.30785138, -0.63842022, 16.44749758, 8.86685103,
-0.41840661, 14.46684744, 8.3501264, 0.66838788, 18.20617282, 4.61559995, 2.73927992,
18.44984483, 4.4990569, 0.31901775, 16.26874241, 3.89857352, -0.17823731, 19.56846324,
3.38540754, -2.06470469, 23.68253395, 11.96181886, -3.98341762, 23.81847669, 12.73221121,
-0.70101547, 23.94382604, 13.57039287, -1.79837341, 25.19367442, 10.61467563],
'id': 130558796,
'identifiers': {'molecular_formula': 'C14Cl2H18N2Pd',
'molecule_hash': '19a76d3281f8a679fe889819dfc356ee45a3a6c9',
'smiles': '[H][c]1[c]([C]([H])([H])[H])[c]([H])[n](->[Pd]([Cl])([Cl])<-[n]2[c]([H])[c]([C]([H])([H])[H])[c]([H])[c]([C]([H])([H])[H])[c]2[H])[c]([H])[c]1[C]([H])([H])[H]'},
'molecular_charge': 0.0,
'molecular_multiplicity': 5,
'name': 'QEWGEG_sm1',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.29.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['Pd', 'Cl', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H',
'H', 'Cl', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H',
'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.29.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp6tjbxzr9_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-jac-qca-psi4-pr490-400-59d65bd7bb-7bnm6
*** at Wed Sep 10 00:59:36 2025
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1 entry PD line 1904 (ECP: line 3258) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 20 entry CL line 534 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3, 21 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4, 6-7, 9-10, 12, 16, 22, 24-25, 27-28, 30, 34 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 5, 8, 11, 13-15, 17-19, 23, 26, 29, 31-33, 35-37 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
UKS Reference
7 Threads, 40960 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 0, multiplicity = 5:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
PD -1.506901930000 13.412687910000 13.090261570000 105.903480400000
CL 2.226303730000 14.563439740000 14.903684630000 34.968852682000
N -1.636737010000 10.138844180000 14.663151390000 14.003074004430
C -1.283846100000 8.086761270000 13.349206210000 12.000000000000
H -1.109514030000 8.198418880000 11.320669990000 1.007825032230
C -1.266714130000 5.684432480000 14.451777300000 12.000000000000
C -1.820913920000 5.568374570000 16.995265230000 12.000000000000
H -2.184287800000 3.713251430000 17.789359330000 1.007825032230
C -2.261552290000 7.769407490000 18.426104220000 12.000000000000
C -2.133509630000 10.050910520000 17.121416350000 12.000000000000
H -2.526232130000 11.816268240000 18.028799050000 1.007825032230
C -2.788958180000 7.737105300000 21.218254750000 12.000000000000
H -0.918737610000 7.821945950000 22.168415800000 1.007825032230
H -3.662536330000 5.989314970000 21.805489460000 1.007825032230
H -3.926738940000 9.361341480000 21.674404020000 1.007825032230
C -0.902266260000 3.253552600000 12.937591490000 12.000000000000
H -2.675712470000 2.221164870000 12.808441800000 1.007825032230
H 0.552453370000 2.058982090000 13.846446950000 1.007825032230
H -0.336725210000 3.732281840000 11.043763700000 1.007825032230
CL -5.173632160000 12.525617140000 10.880505740000 34.968852682000
N -1.302783820000 16.659113840000 11.293502320000 14.003074004430
C -1.838942020000 18.922431100000 12.205293760000 12.000000000000
H -2.303725690000 18.921605210000 14.169967410000 1.007825032230
C -1.611750210000 21.132607190000 10.775066550000 12.000000000000
C -0.689882640000 20.820332370000 8.321972470000 12.000000000000
H -0.567110270000 22.469545550000 7.009860280000 1.007825032230
C -0.232553130000 18.464555170000 7.307851380000 12.000000000000
C -0.638420220000 16.447497580000 8.866851030000 12.000000000000
H -0.418406610000 14.466847440000 8.350126400000 1.007825032230
C 0.668387880000 18.206172820000 4.615599950000 12.000000000000
H 2.739279920000 18.449844830000 4.499056900000 1.007825032230
H 0.319017750000 16.268742410000 3.898573520000 1.007825032230
H -0.178237310000 19.568463240000 3.385407540000 1.007825032230
C -2.064704690000 23.682533950000 11.961818860000 12.000000000000
H -3.983417620000 23.818476690000 12.732211210000 1.007825032230
H -0.701015470000 23.943826040000 13.570392870000 1.007825032230
H -1.798373410000 25.193674420000 10.614675630000 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00519 B = 0.00043 C = 0.00040 [cm^-1]
Rotational constants: A = 155.59169 B = 12.95119 C = 12.13910 [MHz]
Nuclear repulsion = 1885.609001290533342
Charge = 0
Multiplicity = 5
Electrons = 168
Nalpha = 86
Nbeta = 82
==> 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: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 288
Number of basis functions: 718
Number of Cartesian functions: 814
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 4
Number of ECP primitives: 14
Number of ECP core electrons: 28
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 7.0.0
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 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 = 769643
Total Blocks = 5497
Max Points = 256
Max Functions = 477
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry PD line 4258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 20 entry CL line 986 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3, 21 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4, 6-7, 9-10, 12, 16, 22, 24-25, 27-28, 30, 34 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 5, 8, 11, 13-15, 17-19, 23, 26, 29, 31-33, 35-37 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 5.376 GiB; user supplied 23.649 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 7
Memory [MiB]: 24216
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 34.0128
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 633
Number of basis functions: 2039
Number of Cartesian functions: 2486
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 6.351 [GiB].
Minimum eigenvalue in the overlap matrix is 2.9485754620E-05.
Reciprocal condition number of the overlap matrix is 2.8003669768E-06.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 718 718
-------------------------
Total 718 718
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter SAD: -1701.92859434109664 -1.70193e+03 0.00000e+00
@DF-UKS iter 1: -1682.56893039407464 1.93597e+01 7.13079e-03 DIIS/ADIIS
@DF-UKS iter 2: -1144.96345963393560 5.37605e+02 3.81188e-02 DIIS/ADIIS
@DF-UKS iter 3: -1589.73595064133633 -4.44772e+02 2.34047e-02 DIIS/ADIIS
@DF-UKS iter 4: -1676.49584782013926 -8.67599e+01 1.06511e-02 DIIS/ADIIS
@DF-UKS iter 5: -1696.28481886961276 -1.97890e+01 5.03557e-03 DIIS/ADIIS
@DF-UKS iter 6: -1699.98522143244395 -3.70040e+00 2.58612e-03 DIIS/ADIIS
@DF-UKS iter 7: -1675.52423187666227 2.44610e+01 6.69752e-03 DIIS/ADIIS
@DF-UKS iter 8: -1701.93256663186230 -2.64083e+01 1.27979e-03 DIIS/ADIIS
@DF-UKS iter 9: -1700.07163824686859 1.86093e+00 2.55704e-03 DIIS/ADIIS
@DF-UKS iter 10: -1701.86042379271339 -1.78879e+00 1.03295e-03 DIIS/ADIIS
@DF-UKS iter 11: -1702.18859558234840 -3.28172e-01 8.66724e-04 DIIS/ADIIS
@DF-UKS iter 12: -1702.36817309408389 -1.79578e-01 5.48898e-04 DIIS/ADIIS
@DF-UKS iter 13: -1702.42583552124711 -5.76624e-02 4.48267e-04 DIIS/ADIIS
@DF-UKS iter 14: -1702.32690488557569 9.89306e-02 5.91122e-04 DIIS/ADIIS
@DF-UKS iter 15: -1702.47970422192975 -1.52799e-01 2.67863e-04 DIIS/ADIIS
@DF-UKS iter 16: -1702.49634722522114 -1.66430e-02 1.66076e-04 DIIS/ADIIS
@DF-UKS iter 17: -1702.49174977848384 4.59745e-03 1.59305e-04 DIIS/ADIIS
@DF-UKS iter 18: -1702.49955999623785 -7.81022e-03 1.05688e-04 DIIS/ADIIS
@DF-UKS iter 19: -1702.50022184794489 -6.61852e-04 8.66244e-05 DIIS
@DF-UKS iter 20: -1702.50273091314784 -2.50907e-03 4.96483e-05 DIIS
@DF-UKS iter 21: -1702.50326158627558 -5.30673e-04 3.67488e-05 DIIS
@DF-UKS iter 22: -1702.50364102203594 -3.79436e-04 2.25107e-05 DIIS
@DF-UKS iter 23: -1702.50360385302679 3.71690e-05 2.32470e-05 DIIS
@DF-UKS iter 24: -1702.50362700807409 -2.31550e-05 2.22754e-05 DIIS
@DF-UKS iter 25: -1702.50377024150725 -1.43233e-04 1.39916e-05 DIIS
@DF-UKS iter 26: -1702.50369184316264 7.83983e-05 1.87717e-05 DIIS
@DF-UKS iter 27: -1702.50384974812027 -1.57905e-04 5.10793e-06 DIIS
@DF-UKS iter 28: -1702.50382757618740 2.21719e-05 8.62934e-06 DIIS
@DF-UKS iter 29: -1702.50385907743566 -3.15012e-05 3.10559e-06 DIIS
@DF-UKS iter 30: -1702.50386187231152 -2.79488e-06 1.12187e-06 DIIS
@DF-UKS iter 31: -1702.50386221862163 -3.46310e-07 7.07988e-07 DIIS
@DF-UKS iter 32: -1702.50386188206971 3.36552e-07 1.33517e-06 DIIS
@DF-UKS iter 33: -1702.50386012130411 1.76077e-06 2.29554e-06 DIIS
@DF-UKS iter 34: -1702.50386220742462 -2.08612e-06 1.33994e-06 DIIS
@DF-UKS iter 35: -1702.50386208944087 1.17984e-07 1.34541e-06 DIIS
@DF-UKS iter 36: -1702.50386230158438 -2.12144e-07 7.67173e-07 DIIS
@DF-UKS iter 37: -1702.50386209120848 2.10376e-07 9.38155e-07 DIIS
@DF-UKS iter 38: -1702.50386204819642 4.30121e-08 1.21607e-06 DIIS
@DF-UKS iter 39: -1702.50386217459413 -1.26398e-07 1.23220e-06 DIIS
@DF-UKS iter 40: -1702.50386218330073 -8.70659e-09 1.25928e-06 DIIS
@DF-UKS iter 41: -1702.50386225714465 -7.38439e-08 1.23400e-06 DIIS
@DF-UKS iter 42: -1702.50386221441568 4.27290e-08 1.14633e-06 DIIS
@DF-UKS iter 43: -1702.50386205574478 1.58671e-07 1.17940e-06 DIIS
@DF-UKS iter 44: -1702.50386186546871 1.90276e-07 1.31021e-06 DIIS
@DF-UKS iter 45: -1702.50385708693670 4.77853e-06 3.23970e-06 DIIS
@DF-UKS iter 46: -1702.50386204684060 -4.95990e-06 1.35222e-06 DIIS
@DF-UKS iter 47: -1702.50386169918966 3.47651e-07 1.25454e-06 DIIS
@DF-UKS iter 48: -1702.50386200028515 -3.01095e-07 1.13356e-06 DIIS
@DF-UKS iter 49: -1702.50386197800026 2.22849e-08 1.20382e-06 DIIS
@DF-UKS iter 50: -1702.50386190120844 7.67918e-08 1.30441e-06 DIIS
@DF-UKS iter 51: -1702.50386162507448 2.76134e-07 1.43205e-06 DIIS
@DF-UKS iter 52: -1702.50386211804334 -4.92969e-07 1.18866e-06 DIIS
@DF-UKS iter 53: -1702.50386165536179 4.62682e-07 1.37699e-06 DIIS
@DF-UKS iter 54: -1702.50386182902298 -1.73661e-07 1.14920e-06 DIIS
@DF-UKS iter 55: -1702.50386150744157 3.21581e-07 1.43086e-06 DIIS
@DF-UKS iter 56: -1702.50385798974526 3.51770e-06 2.96923e-06 DIIS
@DF-UKS iter 57: -1702.50386128483910 -3.29509e-06 1.46669e-06 DIIS
@DF-UKS iter 58: -1702.50386178957160 -5.04732e-07 1.14923e-06 DIIS
@DF-UKS iter 59: -1702.50386180368150 -1.41099e-08 1.23006e-06 DIIS
@DF-UKS iter 60: -1702.50386176924872 3.44328e-08 1.32264e-06 DIIS
@DF-UKS iter 61: -1702.50386190796917 -1.38720e-07 1.12434e-06 DIIS
@DF-UKS iter 62: -1702.50386177705241 1.30917e-07 1.21902e-06 DIIS
@DF-UKS iter 63: -1702.50386204349161 -2.66439e-07 1.10181e-06 DIIS
@DF-UKS iter 64: -1702.50386217302434 -1.29533e-07 1.13275e-06 DIIS
@DF-UKS iter 65: -1702.50386218347080 -1.04465e-08 1.18896e-06 DIIS
@DF-UKS iter 66: -1702.50386176155280 4.21918e-07 1.38130e-06 DIIS
@DF-UKS iter 67: -1702.50386103531264 7.26240e-07 2.03082e-06 DIIS
@DF-UKS iter 68: -1702.50385827494529 2.76037e-06 2.59082e-06 DIIS
@DF-UKS iter 69: -1702.50386100688820 -2.73194e-06 1.15368e-06 DIIS
@DF-UKS iter 70: -1702.50386062096368 3.85925e-07 1.23158e-06 DIIS
@DF-UKS iter 71: -1702.50386039240493 2.28559e-07 1.41835e-06 DIIS
@DF-UKS iter 72: -1702.50386090636198 -5.13957e-07 1.09619e-06 DIIS
@DF-UKS iter 73: -1702.50386083503599 7.13260e-08 1.05976e-06 DIIS
@DF-UKS iter 74: -1702.50386075501387 8.00221e-08 9.28001e-07 DIIS
@DF-UKS iter 75: -1702.50386023726128 5.17753e-07 1.03459e-06 DIIS
@DF-UKS iter 76: -1702.50385820184556 2.03542e-06 2.43223e-06 DIIS
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PsiException: Could not converge SCF iterations in 500 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 500 iterations.
ids :
{146948174}
-------------------------------------
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 10 September 2025 12:59AM
Process ID: 5723
Host: openff-jac-qca-psi4-pr490-400-59d65bd7bb-dn587
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 40.0 GiB
Threads: 7
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': '146957493',
'keywords': {'function_kwargs': {'properties': ['dipole_polarizabilities']},
'maxiter': 500,
'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices', 'lowdin_charges',
'mulliken_charges']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'comment': 'Molecule coordinates taken from tmQM and SMILES from tmos',
'extras': {'molecular_weight': 242.52661999999998},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [15.98166454, 180.57270297, 137.32671508, 29.24847245, 171.06730148, 100.39442002,
46.47402605, 175.59456617, 93.20927211, 15.48110773, 177.88746569, 88.7084792, 27.2773336,
151.85412693, 100.6608409, 35.51239163, 215.26980371, 144.0140928, 35.04323677, 215.92398456,
163.31743681, 23.49267992, 228.94586751, 137.64417484, 53.31703917, 219.09165113,
137.90423259, -0.24320896, 188.59937896, 170.45085282, -4.96627263, 149.4728837,
132.59291937, -19.06393009, 115.80236148, 152.65680005, -14.88156432, 170.82551757,
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.56.0 |
| openff.toolkit | 0.17.0 |
| basis_set_exchange | 0.11 |
| qcelemental | 0.28.0 |
| rdkit | 2025.03.6 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 87157 | 1254 | 213299 | 5283 | 0 | 0 | 0 |
ResultRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 10 September 2025 12:59PM
Process ID: 995
Host: openff-jac-qca-psi4-pr490-400-59d65bd7bb-cpwr5
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 40.0 GiB
Threads: 7
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': '146756019',
'keywords': {'function_kwargs': {'properties': ['dipole_polarizabilities']},
'maxiter': 500,
'reference': 'uhf',
'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices', 'lowdin_charges',
'mulliken_charges']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'comment': 'Molecule coordinates taken from tmQM and SMILES from tmos',
'extras': {'molecular_weight': 371.8585200000001},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [7.56668895, -0.09441629, 17.90725324, 3.11885935, -0.21381638, 18.18381615, 5.85627667,
-1.50963118, 11.00118804, 5.04922968, -1.71593084, 8.47339663, 6.26304836, -1.76121965,
6.82192212, 1.66130756, -1.74108621, 10.97308201, -0.17919485, -1.77442014, 11.6832431,
2.43591948, -1.8480649, 8.52214902, 1.14349612, -2.01459981, 6.92298905, 8.36493303,
-1.47625539, 11.88098135, 9.81142157, -1.54682373, 10.38459473, 9.1039933, -1.49196922,
14.1866528, 3.70661785, -1.47207341, 12.46273554, 11.08108813, -1.71771296, 20.10879394,
7.48959715, 3.89737735, 17.19209444, 2.85102932, 3.23503498, 17.82865297, 1.00439484,
3.53896296, 17.00113579, 2.94930626, 4.02728057, 19.68395444, 4.92837187, 4.27299411,
16.0821555, 4.79705511, 3.14988896, 14.35393946, 4.61038527, 6.32163392, 15.75710787,
11.79149079, -1.4958887, 14.70782045, 12.43101745, 0.44915775, 14.8136994, 12.94335265,
-2.3480416, 13.17153191, 12.44748561, -2.87761542, 17.10747228, 14.52410829, -2.90120097,
17.43461152, 11.81235708, -4.8545559, 16.94876004, 8.90755859, 5.86993812, 17.29960751,
8.24986648, 7.61932545, 16.61745612, 11.36179075, 5.96474645, 18.38513222, 12.98107417,
8.08312654, 18.53810593, 12.55241793, 9.8835693, 17.82537572, 15.30254247, 7.28769882,
19.48872303, 16.86859705, 8.59026015, 20.01067359, 15.02616312, 4.75710045, 20.06312951,
16.37192849, 3.60033034, 21.13281916, 12.70989819, 3.96645541, 19.43377901, 12.16778022,
2.08042203, 19.55269643, 3.63507856, -1.3557206, 14.43479974],
'id': 130366418,
'identifiers': {'molecular_formula': 'C14H18N4S2Zn',
'molecule_hash': '030c5c92467e0b37d0a8f1f9fc1056af6322a0d2',
'smiles': '[H][C](=[N][C]([H])([H])[C]([H])([H])[S][Zn][S][C]([H])([H])[C]([H])([H])[N]=[C]([H])[C]1=[C]([H])[C]([H])=[C]([H])[N]1[H])[C]1=[C]([H])[C]([H])=[C]([H])[N]1[H]'},
'molecular_charge': 0.0,
'molecular_multiplicity': 5,
'name': 'AHOQIY_sm1',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.29.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['Zn', 'S', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'N', 'N', 'S', 'N', 'C', 'H', 'H',
'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'N',
'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.29.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmps8qn6z8g_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-jac-qca-psi4-pr490-400-59d65bd7bb-cpwr5
*** at Wed Sep 10 12:59:20 2025
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1 entry ZN line 1190 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 14 entry S line 492 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3-4, 6, 8, 10, 16, 19, 22, 25, 28, 30-31, 33, 35 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 5, 7, 9, 11, 17-18, 20-21, 23-24, 26-27, 29, 32, 34, 36, 38-39 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 12-13, 15, 37 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
UKS Reference
7 Threads, 40960 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 0, multiplicity = 5:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
ZN 7.566688950000 -0.094416290000 17.907253240000 63.929142010000
S 3.118859350000 -0.213816380000 18.183816150000 31.972071174400
C 5.856276670000 -1.509631180000 11.001188040000 12.000000000000
C 5.049229680000 -1.715930840000 8.473396630000 12.000000000000
H 6.263048360000 -1.761219650000 6.821922120000 1.007825032230
C 1.661307560000 -1.741086210000 10.973082010000 12.000000000000
H -0.179194850000 -1.774420140000 11.683243100000 1.007825032230
C 2.435919480000 -1.848064900000 8.522149020000 12.000000000000
H 1.143496120000 -2.014599810000 6.922989050000 1.007825032230
C 8.364933030000 -1.476255390000 11.880981350000 12.000000000000
H 9.811421570000 -1.546823730000 10.384594730000 1.007825032230
N 9.103993300000 -1.491969220000 14.186652800000 14.003074004430
N 3.706617850000 -1.472073410000 12.462735540000 14.003074004430
S 11.081088130000 -1.717712960000 20.108793940000 31.972071174400
N 7.489597150000 3.897377350000 17.192094440000 14.003074004430
C 2.851029320000 3.235034980000 17.828652970000 12.000000000000
H 1.004394840000 3.538962960000 17.001135790000 1.007825032230
H 2.949306260000 4.027280570000 19.683954440000 1.007825032230
C 4.928371870000 4.272994110000 16.082155500000 12.000000000000
H 4.797055110000 3.149888960000 14.353939460000 1.007825032230
H 4.610385270000 6.321633920000 15.757107870000 1.007825032230
C 11.791490790000 -1.495888700000 14.707820450000 12.000000000000
H 12.431017450000 0.449157750000 14.813699400000 1.007825032230
H 12.943352650000 -2.348041600000 13.171531910000 1.007825032230
C 12.447485610000 -2.877615420000 17.107472280000 12.000000000000
H 14.524108290000 -2.901200970000 17.434611520000 1.007825032230
H 11.812357080000 -4.854555900000 16.948760040000 1.007825032230
C 8.907558590000 5.869938120000 17.299607510000 12.000000000000
H 8.249866480000 7.619325450000 16.617456120000 1.007825032230
C 11.361790750000 5.964746450000 18.385132220000 12.000000000000
C 12.981074170000 8.083126540000 18.538105930000 12.000000000000
H 12.552417930000 9.883569300000 17.825375720000 1.007825032230
C 15.302542470000 7.287698820000 19.488723030000 12.000000000000
H 16.868597050000 8.590260150000 20.010673590000 1.007825032230
C 15.026163120000 4.757100450000 20.063129510000 12.000000000000
H 16.371928490000 3.600330340000 21.132819160000 1.007825032230
N 12.709898190000 3.966455410000 19.433779010000 14.003074004430
H 12.167780220000 2.080422030000 19.552696430000 1.007825032230
H 3.635078560000 -1.355720600000 14.434799740000 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00881 B = 0.00045 C = 0.00045 [cm^-1]
Rotational constants: A = 264.08936 B = 13.54562 C = 13.40933 [MHz]
Nuclear repulsion = 2545.502493641502952
Charge = 0
Multiplicity = 5
Electrons = 192
Nalpha = 98
Nbeta = 94
==> 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: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 312
Number of basis functions: 788
Number of Cartesian functions: 895
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 7.0.0
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 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 = 803010
Total Blocks = 5685
Max Points = 256
Max Functions = 562
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry ZN line 2482 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 14 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3-4, 6, 8, 10, 16, 19, 22, 25, 28, 30-31, 33, 35 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 5, 7, 9, 11, 17-18, 20-21, 23-24, 26-27, 29, 32, 34, 36, 38-39 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 12-13, 15, 37 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 7.556 GiB; user supplied 22.430 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 7
Memory [MiB]: 22967
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 28.2708
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 692
Number of basis functions: 2202
Number of Cartesian functions: 2665
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 7.570 [GiB].
Minimum eigenvalue in the overlap matrix is 3.0643386794E-05.
Reciprocal condition number of the overlap matrix is 3.0638767061E-06.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 788 788
-------------------------
Total 788 788
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter SAD: -3337.05723071609600 -3.33706e+03 0.00000e+00
@DF-UKS iter 1: -3333.46070152730817 3.59653e+00 6.36035e-03 ADIIS/DIIS
@DF-UKS iter 2: -3229.94716685847152 1.03514e+02 1.76104e-02 ADIIS/DIIS
@DF-UKS iter 3: -3334.70916304702268 -1.04762e+02 3.59981e-03 ADIIS/DIIS
@DF-UKS iter 4: -3320.35004341963895 1.43591e+01 6.26646e-03 ADIIS/DIIS
@DF-UKS iter 5: -3335.72086419081597 -1.53708e+01 4.60111e-03 ADIIS/DIIS
@DF-UKS iter 6: -3338.37106890974337 -2.65020e+00 1.76391e-03 ADIIS/DIIS
@DF-UKS iter 7: -3336.68257667213720 1.68849e+00 2.15417e-03 ADIIS/DIIS
@DF-UKS iter 8: -3338.61112372263278 -1.92855e+00 1.25533e-03 ADIIS/DIIS
@DF-UKS iter 9: -3339.21378957748493 -6.02666e-01 8.04001e-04 ADIIS/DIIS
@DF-UKS iter 10: -3339.42010023518742 -2.06311e-01 6.25256e-04 ADIIS/DIIS
@DF-UKS iter 11: -3339.46937415644243 -4.92739e-02 4.94046e-04 ADIIS/DIIS
@DF-UKS iter 12: -3339.53471366325402 -6.53395e-02 3.87104e-04 ADIIS/DIIS
@DF-UKS iter 13: -3339.59279719388996 -5.80835e-02 2.42809e-04 ADIIS/DIIS
@DF-UKS iter 14: -3339.60643246773361 -1.36353e-02 1.71053e-04 ADIIS/DIIS
@DF-UKS iter 15: -3339.61607111097464 -9.63864e-03 1.18512e-04 ADIIS/DIIS
@DF-UKS iter 16: -3339.52186110398407 9.42100e-02 3.70384e-04 ADIIS/DIIS
@DF-UKS iter 17: -3339.61828674348180 -9.64256e-02 8.68515e-05 DIIS
@DF-UKS iter 18: -3339.55015042497416 6.81363e-02 3.21015e-04 ADIIS/DIIS
@DF-UKS iter 19: -3339.55085772847633 -7.07304e-04 3.17565e-04 ADIIS/DIIS
@DF-UKS iter 20: -3339.55265478261708 -1.79705e-03 3.14239e-04 ADIIS/DIIS
@DF-UKS iter 21: -3339.55786164119627 -5.20686e-03 3.03368e-04 ADIIS/DIIS
@DF-UKS iter 22: -3339.55072279720252 7.13884e-03 3.18303e-04 ADIIS/DIIS
@DF-UKS iter 23: -3339.55303788538777 -2.31509e-03 3.14077e-04 ADIIS/DIIS
@DF-UKS iter 24: -3339.60265059471749 -4.96127e-02 1.80225e-04 ADIIS/DIIS
@DF-UKS iter 25: -3339.61827403368534 -1.56234e-02 8.12435e-05 DIIS
@DF-UKS iter 26: -3339.62075990511403 -2.48587e-03 5.46754e-05 DIIS
@DF-UKS iter 27: -3339.61598904363927 4.77086e-03 9.38598e-05 DIIS
@DF-UKS iter 28: -3339.61709313338270 -1.10409e-03 9.05228e-05 DIIS
@DF-UKS iter 29: -3339.62103356527314 -3.94043e-03 4.42930e-05 DIIS
@DF-UKS iter 30: -3339.62145340153802 -4.19836e-04 3.65048e-05 DIIS
@DF-UKS iter 31: -3339.62153603995102 -8.26384e-05 3.45033e-05 DIIS
@DF-UKS iter 32: -3339.59447781337076 2.70582e-02 2.03401e-04 ADIIS/DIIS
@DF-UKS iter 33: -3339.62161121627150 -2.71334e-02 3.30565e-05 DIIS
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@DF-UKS iter 445: -3339.52834215861731 9.28241e-02 3.61238e-04 ADIIS/DIIS
@DF-UKS iter 446: -3339.53279211640665 -4.44996e-03 3.53381e-04 ADIIS/DIIS
@DF-UKS iter 447: -3339.61866526888844 -8.58732e-02 7.12641e-05 DIIS
@DF-UKS iter 448: -3339.62105312880476 -2.38786e-03 4.47336e-05 DIIS
@DF-UKS iter 449: -3339.62105452602918 -1.39722e-06 4.42434e-05 DIIS
@DF-UKS iter 450: -3339.62142230063637 -3.67775e-04 3.68509e-05 DIIS
@DF-UKS iter 451: -3339.62153839325129 -1.16093e-04 3.44048e-05 DIIS
@DF-UKS iter 452: -3339.62167270752070 -1.34314e-04 3.14402e-05 DIIS
@DF-UKS iter 453: -3339.62132183290805 3.50875e-04 3.96624e-05 DIIS
@DF-UKS iter 454: -3339.58816740986913 3.31544e-02 2.24287e-04 ADIIS/DIIS
@DF-UKS iter 455: -3339.62171272726937 -3.35453e-02 3.04218e-05 DIIS
@DF-UKS iter 456: -3339.62176552802021 -5.28008e-05 2.89987e-05 DIIS
@DF-UKS iter 457: -3339.62155674211499 2.08786e-04 3.43282e-05 DIIS
@DF-UKS iter 458: -3339.50895117832397 1.12606e-01 3.93213e-04 ADIIS/DIIS
@DF-UKS iter 459: -3339.51952609319824 -1.05749e-02 3.75975e-04 ADIIS/DIIS
@DF-UKS iter 460: -3339.52601120712143 -6.48511e-03 3.64756e-04 ADIIS/DIIS
@DF-UKS iter 461: -3339.52624992961364 -2.38722e-04 3.64408e-04 ADIIS/DIIS
@DF-UKS iter 462: -3339.53556453785313 -9.31461e-03 3.48389e-04 ADIIS/DIIS
@DF-UKS iter 463: -3339.53654172261759 -9.77185e-04 3.47053e-04 ADIIS/DIIS
@DF-UKS iter 464: -3339.58804429428301 -5.15026e-02 2.25280e-04 ADIIS/DIIS
@DF-UKS iter 465: -3339.54369515092867 4.43491e-02 3.30191e-04 ADIIS/DIIS
@DF-UKS iter 466: -3339.62011016034739 -7.64150e-02 5.86816e-05 DIIS
@DF-UKS iter 467: -3339.62173582295873 -1.62566e-03 3.06485e-05 DIIS
@DF-UKS iter 468: -3339.61970742415588 2.02840e-03 6.72066e-05 DIIS
@DF-UKS iter 469: -3339.54942376283407 7.02837e-02 3.21071e-04 ADIIS/DIIS
@DF-UKS iter 470: -3339.59678909584181 -4.73653e-02 1.94384e-04 ADIIS/DIIS
@DF-UKS iter 471: -3339.54285387643677 5.39352e-02 3.32728e-04 ADIIS/DIIS
@DF-UKS iter 472: -3339.54932064025343 -6.46676e-03 3.19354e-04 ADIIS/DIIS
@DF-UKS iter 473: -3339.62158779971332 -7.22672e-02 3.42560e-05 DIIS
@DF-UKS iter 474: -3339.61855548467747 3.03232e-03 7.64657e-05 DIIS
@DF-UKS iter 475: -3339.57668685046247 4.18686e-02 2.57584e-04 ADIIS/DIIS
@DF-UKS iter 476: -3339.61400881787449 -3.73220e-02 1.12769e-04 ADIIS/DIIS
@DF-UKS iter 477: -3339.57901938546138 3.49894e-02 2.51515e-04 ADIIS/DIIS
@DF-UKS iter 478: -3339.62175975407217 -4.27404e-02 3.05133e-05 DIIS
@DF-UKS iter 479: -3339.59837080249963 2.33890e-02 1.89627e-04 ADIIS/DIIS
@DF-UKS iter 480: -3339.61891983103305 -2.05490e-02 6.89828e-05 DIIS
@DF-UKS iter 481: -3339.62170112601871 -2.78129e-03 3.10255e-05 DIIS
@DF-UKS iter 482: -3339.62179049173847 -8.93657e-05 2.93516e-05 DIIS
@DF-UKS iter 483: -3339.62159456669815 1.95925e-04 3.35576e-05 DIIS
@DF-UKS iter 484: -3339.62027449389416 1.32007e-03 5.66704e-05 DIIS
@DF-UKS iter 485: -3339.62165561930988 -1.38113e-03 3.27895e-05 DIIS
@DF-UKS iter 486: -3339.62150197622759 1.53643e-04 3.65703e-05 DIIS
@DF-UKS iter 487: -3339.62181405684942 -3.12081e-04 2.76667e-05 DIIS
@DF-UKS iter 488: -3339.54107575255694 8.07383e-02 3.35988e-04 ADIIS/DIIS
@DF-UKS iter 489: -3339.60167127511704 -6.05955e-02 1.76120e-04 ADIIS/DIIS
@DF-UKS iter 490: -3339.59528884173096 6.38243e-03 1.99933e-04 ADIIS/DIIS
@DF-UKS iter 491: -3339.62172672469569 -2.64379e-02 2.99080e-05 DIIS
@DF-UKS iter 492: -3339.62172672082988 3.86581e-09 2.99111e-05 DIIS
@DF-UKS iter 493: -3339.57433382012186 4.73929e-02 2.63736e-04 ADIIS/DIIS
@DF-UKS iter 494: -3339.62145647382022 -4.71227e-02 3.72381e-05 DIIS
@DF-UKS iter 495: -3339.54932802008307 7.21285e-02 3.19154e-04 ADIIS/DIIS
@DF-UKS iter 496: -3339.54191488958122 7.41313e-03 3.35032e-04 ADIIS/DIIS
@DF-UKS iter 497: -3339.54445296612403 -2.53808e-03 3.30095e-04 ADIIS/DIIS
@DF-UKS iter 498: -3339.54405111525057 4.01851e-04 3.30744e-04 ADIIS/DIIS
@DF-UKS iter 499: -3339.54308408035649 9.67035e-04 3.31561e-04 ADIIS/DIIS
@DF-UKS iter 500: -3339.54509873757888 -2.01466e-03 3.27452e-04 ADIIS/DIIS
PsiException: Could not converge SCF iterations in 500 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 500 iterations.
ids :
{146756019}
-------------------------------------
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citatio
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.56.0 |
| openff.toolkit | 0.17.0 |
| basis_set_exchange | 0.11 |
| qcelemental | 0.28.0 |
| rdkit | 2025.03.6 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 92528 | 552 | 208028 | 5885 | 0 | 0 | 0 |
ResultRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 11 September 2025 12:59PM
Process ID: 996
Host: openff-jac-qca-psi4-pr490-large-7d8559bdbc-p4p86
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 110.0 GiB
Threads: 14
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': '146752704',
'keywords': {'function_kwargs': {'properties': ['dipole_polarizabilities']},
'maxiter': 500,
'reference': 'uhf',
'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices', 'lowdin_charges',
'mulliken_charges']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'comment': 'Molecule coordinates taken from tmQM and SMILES from tmos',
'extras': {'molecular_weight': 462.37212000000005},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-25.0258064, -36.25994395, 3.22483964, -29.82847804, -43.54874851, 3.34890377, -27.94493757,
-34.70914831, -4.79111194, -27.41632122, -33.83506668, 4.05500613, -24.26583178,
-36.24062322, 6.72373806, -22.06895606, -38.26881428, 2.28452851, -22.59973871, -33.39486696,
2.95581214, -27.2153372, -39.02755366, 3.47675018, -26.05427962, -35.98301739, -0.12259804,
-29.74775269, -34.20852876, 4.9589788, -30.39536189, -36.13475092, 4.90204364, -31.22406472,
-32.30673446, 6.02445887, -33.06559079, -32.65574682, 6.66927642, -30.24658382, -29.89202779,
6.05003396, -31.36561308, -28.36245317, 6.80823968, -27.96510414, -29.41636243, 4.81956306,
-27.31755211, -27.51397591, 4.50078715, -26.564405, -31.42726221, 3.88299536, -24.13127205,
-31.1781906, 2.3909016, -24.64132197, -31.10922367, 0.41291527, -23.14423283, -29.40241531,
2.90163552, -25.53686342, -37.52001438, 8.47993506, -26.92070818, -38.80122384, 7.72569804,
-25.16535888, -37.14903392, 11.0820787, -26.28651203, -38.20467186, 12.42846247,
-23.42612478, -35.36958717, 11.8245899, -23.10367822, -34.85634505, 13.77796382,
-22.12943334, -34.00301437, 9.94445588, -20.86016232, -32.51384405, 10.51454945,
-22.55896869, -34.55060907, 7.48860652, -21.21993025, -33.20781119, 5.29333273, -20.87279281,
-31.17150273, 5.80053789, -19.373902, -34.26801545, 5.14891736, -21.72620151, -40.73025067,
2.63740062, -23.27778837, -41.71792303, 3.504162, -19.48575322, -41.9266267, 2.05913051,
-19.28969819, -43.90895292, 2.32249436, -17.60230121, -40.45297409, 0.96946546, -15.94305913,
-41.38926873, 0.2927788, -17.96772742, -37.89056045, 0.52598991, -16.59161413, -36.80113965,
-0.54103842, -20.23524101, -36.86915821, 1.1966584, -20.86761553, -34.11234595, 0.88926863,
-19.07264047, -33.03450817, 0.88515737, -21.78566109, -33.77620711, -0.87731004,
-28.23514527, -40.96577215, 3.22852297, -27.05130835, -35.58122455, -2.06031667],
'id': 130363237,
'identifiers': {'molecular_formula': 'C20FeH18N6S2',
'molecule_hash': 'ede1d8b26e61b7abb8f5de4ca3ad38b58ae94ed6',
'smiles': '[H][c]1[c]([H])[c]([H])[n]2->[Fe+2]34(<-[N]#[C][S-])(<-[N]#[C][S-])<-[n]5[c]([H])[c]([H])[c]([H])[c]([H])[c]5[C]([H])([H])[N]->3([C]([H])([H])[c]2[c]1[H])[C]([H])([H])[c]1[c]([H])[c]([H])[c]([H])[c]([H])[n]->41'},
'molecular_charge': 0.0,
'molecular_multiplicity': 5,
'name': 'ABIVAK_sm1',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.29.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['Fe', 'S', 'S', 'N', 'N', 'N', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C',
'C', 'H', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'C', 'H', 'C', 'H',
'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'C', 'C'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.29.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpvq2ly76w_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-jac-qca-psi4-pr490-large-7d8559bdbc-p4p86
*** at Thu Sep 11 12:59:09 2025
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1 entry FE line 978 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2-3 entry S line 492 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4-9 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 10, 12, 14, 16, 18-19, 22, 24, 26, 28, 30-31, 34, 36, 38, 40, 42-43, 46-47 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 11, 13, 15, 17, 20-21, 23, 25, 27, 29, 32-33, 35, 37, 39, 41, 44-45 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
UKS Reference
14 Threads, 112640 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 0, multiplicity = 5:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
FE -25.025806400000 -36.259943950000 3.224839640000 55.934936330000
S -29.828478040000 -43.548748510000 3.348903770000 31.972071174400
S -27.944937570000 -34.709148310000 -4.791111940000 31.972071174400
N -27.416321220000 -33.835066680000 4.055006130000 14.003074004430
N -24.265831780000 -36.240623220000 6.723738060000 14.003074004430
N -22.068956060000 -38.268814280000 2.284528510000 14.003074004430
N -22.599738710000 -33.394866960000 2.955812140000 14.003074004430
N -27.215337200000 -39.027553660000 3.476750180000 14.003074004430
N -26.054279620000 -35.983017390000 -0.122598040000 14.003074004430
C -29.747752690000 -34.208528760000 4.958978800000 12.000000000000
H -30.395361890000 -36.134750920000 4.902043640000 1.007825032230
C -31.224064720000 -32.306734460000 6.024458870000 12.000000000000
H -33.065590790000 -32.655746820000 6.669276420000 1.007825032230
C -30.246583820000 -29.892027790000 6.050033960000 12.000000000000
H -31.365613080000 -28.362453170000 6.808239680000 1.007825032230
C -27.965104140000 -29.416362430000 4.819563060000 12.000000000000
H -27.317552110000 -27.513975910000 4.500787150000 1.007825032230
C -26.564405000000 -31.427262210000 3.882995360000 12.000000000000
C -24.131272050000 -31.178190600000 2.390901600000 12.000000000000
H -24.641321970000 -31.109223670000 0.412915270000 1.007825032230
H -23.144232830000 -29.402415310000 2.901635520000 1.007825032230
C -25.536863420000 -37.520014380000 8.479935060000 12.000000000000
H -26.920708180000 -38.801223840000 7.725698040000 1.007825032230
C -25.165358880000 -37.149033920000 11.082078700000 12.000000000000
H -26.286512030000 -38.204671860000 12.428462470000 1.007825032230
C -23.426124780000 -35.369587170000 11.824589900000 12.000000000000
H -23.103678220000 -34.856345050000 13.777963820000 1.007825032230
C -22.129433340000 -34.003014370000 9.944455880000 12.000000000000
H -20.860162320000 -32.513844050000 10.514549450000 1.007825032230
C -22.558968690000 -34.550609070000 7.488606520000 12.000000000000
C -21.219930250000 -33.207811190000 5.293332730000 12.000000000000
H -20.872792810000 -31.171502730000 5.800537890000 1.007825032230
H -19.373902000000 -34.268015450000 5.148917360000 1.007825032230
C -21.726201510000 -40.730250670000 2.637400620000 12.000000000000
H -23.277788370000 -41.717923030000 3.504162000000 1.007825032230
C -19.485753220000 -41.926626700000 2.059130510000 12.000000000000
H -19.289698190000 -43.908952920000 2.322494360000 1.007825032230
C -17.602301210000 -40.452974090000 0.969465460000 12.000000000000
H -15.943059130000 -41.389268730000 0.292778800000 1.007825032230
C -17.967727420000 -37.890560450000 0.525989910000 12.000000000000
H -16.591614130000 -36.801139650000 -0.541038420000 1.007825032230
C -20.235241010000 -36.869158210000 1.196658400000 12.000000000000
C -20.867615530000 -34.112345950000 0.889268630000 12.000000000000
H -19.072640470000 -33.034508170000 0.885157370000 1.007825032230
H -21.785661090000 -33.776207110000 -0.877310040000 1.007825032230
C -28.235145270000 -40.965772150000 3.228522970000 12.000000000000
C -27.051308350000 -35.581224550000 -2.060316670000 12.000000000000
Running in c1 symmetry.
Rotational constants: A = 0.00462 B = 0.00007 C = 0.00007 [cm^-1]
Rotational constants: A = 138.64649 B = 1.98339 C = 1.98177 [MHz]
Nuclear repulsion = 3873.095378279784654
Charge = 0
Multiplicity = 5
Electrons = 238
Nalpha = 121
Nbeta = 117
==> 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: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 399
Number of basis functions: 1033
Number of Cartesian functions: 1180
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 7.0.0
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 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 = 947819
Total Blocks = 6650
Max Points = 256
Max Functions = 753
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry FE line 1978 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2-3 entry S line 903 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4-9 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 10, 12, 14, 16, 18-19, 22, 24, 26, 28, 30-31, 34, 36, 38, 40, 42-43, 46-47 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 11, 13, 15, 17, 20-21, 23, 25, 27, 29, 32-33, 35, 37, 39, 41, 44-45 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 17.026 GiB; user supplied 70.622 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 14
Memory [MiB]: 72317
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 25.8320
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 892
Number of basis functions: 2806
Number of Cartesian functions: 3385
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 11.878 [GiB].
Minimum eigenvalue in the overlap matrix is 1.7123901572E-05.
Reciprocal condition number of the overlap matrix is 1.4123471574E-06.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 1033 1033
-------------------------
Total 1033 1033
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter SAD: -3162.59299249971718 -3.16259e+03 0.00000e+00
@DF-UKS iter 1: -3147.93264231928106 1.46604e+01 6.23792e-03 ADIIS/DIIS
@DF-UKS iter 2: -2764.07854405934040 3.83854e+02 1.82430e-02 ADIIS/DIIS
@DF-UKS iter 3: -3117.67804562954825 -3.53600e+02 7.81415e-03 ADIIS/DIIS
@DF-UKS iter 4: -2973.79188627610984 1.43886e+02 1.38170e-02 ADIIS/DIIS
@DF-UKS iter 5: -3109.21738473977666 -1.35425e+02 8.16913e-03 ADIIS/DIIS
@DF-UKS iter 6: -3146.15431229779006 -3.69369e+01 5.79435e-03 ADIIS/DIIS
@DF-UKS iter 7: -3143.48117631536388 2.67314e+00 5.53465e-03 ADIIS/DIIS
@DF-UKS iter 8: -3144.38712998449910 -9.05954e-01 5.30827e-03 ADIIS/DIIS
@DF-UKS iter 9: -3150.88368026428134 -6.49655e+00 4.98835e-03 ADIIS/DIIS
@DF-UKS iter 10: -3156.49689074856451 -5.61321e+00 3.33856e-03 ADIIS/DIIS
@DF-UKS iter 11: -3146.63450471776514 9.86239e+00 4.53290e-03 ADIIS/DIIS
@DF-UKS iter 12: -3160.00305477949178 -1.33686e+01 2.64306e-03 ADIIS/DIIS
@DF-UKS iter 13: -3141.23321493380990 1.87698e+01 5.44759e-03 ADIIS/DIIS
@DF-UKS iter 14: -3153.63775163590799 -1.24045e+01 4.22517e-03 ADIIS/DIIS
@DF-UKS iter 15: -3158.43966220297580 -4.80191e+00 3.33717e-03 ADIIS/DIIS
@DF-UKS iter 16: -3158.41100617514758 2.86560e-02 3.30560e-03 ADIIS/DIIS
@DF-UKS iter 17: -3156.04525823255653 2.36575e+00 4.13298e-03 ADIIS/DIIS
@DF-UKS iter 18: -3155.85872998215291 1.86528e-01 3.47855e-03 ADIIS/DIIS
@DF-UKS iter 19: -3138.15731938828912 1.77014e+01 4.60307e-03 ADIIS/DIIS
@DF-UKS iter 20: -3160.54366940769660 -2.23864e+01 1.88978e-03 ADIIS/DIIS
@DF-UKS iter 21: -3160.86917700397362 -3.25508e-01 1.93839e-03 ADIIS/DIIS
@DF-UKS iter 22: -3159.88613683803624 9.83040e-01 2.17775e-03 ADIIS/DIIS
@DF-UKS iter 23: -3159.48495747503739 4.01179e-01 2.51562e-03 ADIIS/DIIS
@DF-UKS iter 24: -3161.44510958298815 -1.96015e+00 1.44624e-03 ADIIS/DIIS
@DF-UKS iter 25: -3161.94585446326391 -5.00745e-01 1.01623e-03 ADIIS/DIIS
@DF-UKS iter 26: -3162.04618479142118 -1.00330e-01 8.51204e-04 ADIIS/DIIS
@DF-UKS iter 27: -3162.08437264588974 -3.81879e-02 7.72211e-04 ADIIS/DIIS
@DF-UKS iter 28: -3162.24838842520285 -1.64016e-01 2.63862e-04 ADIIS/DIIS
@DF-UKS iter 29: -3162.19576421196825 5.26242e-02 4.24245e-04 ADIIS/DIIS
@DF-UKS iter 30: -3162.18185757460469 1.39066e-02 4.06554e-04 ADIIS/DIIS
@DF-UKS iter 31: -3162.27057695214216 -8.87194e-02 1.60210e-04 ADIIS/DIIS
@DF-UKS iter 32: -3162.26202279570180 8.55416e-03 2.39443e-04 ADIIS/DIIS
@DF-UKS iter 33: -3162.27656550670144 -1.45427e-02 1.29336e-04 ADIIS/DIIS
@DF-UKS iter 34: -3162.26437953729601 1.21860e-02 2.61916e-04 ADIIS/DIIS
@DF-UKS iter 35: -3162.28432153901895 -1.99420e-02 1.00965e-04 ADIIS/DIIS
@DF-UKS iter 36: -3162.28119992946358 3.12161e-03 1.29022e-04 ADIIS/DIIS
@DF-UKS iter 37: -3162.25760759279638 2.35923e-02 3.13037e-04 ADIIS/DIIS
@DF-UKS iter 38: -3162.27548897466613 -1.78814e-02 1.92486e-04 ADIIS/DIIS
@DF-UKS iter 39: -3162.27405281265555 1.43616e-03 2.06587e-04 ADIIS/DIIS
@DF-UKS iter 40: -3162.27319185681654 8.60956e-04 2.23843e-04 ADIIS/DIIS
@DF-UKS iter 41: -3162.27283251617382 3.59341e-04 2.27851e-04 ADIIS/DIIS
@DF-UKS iter 42: -3162.27325489289433 -4.22377e-04 2.22417e-04 ADIIS/DIIS
@DF-UKS iter 43: -3162.27379160860482 -5.36716e-04 2.20843e-04 ADIIS/DIIS
@DF-UKS iter 44: -3162.26954253395570 4.24907e-03 2.34070e-04 ADIIS/DIIS
@DF-UKS iter 45: -3162.27440077046595 -4.85824e-03 2.15476e-04 ADIIS/DIIS
@DF-UKS iter 46: -3162.28469269930429 -1.02919e-02 8.26997e-05 DIIS
@DF-UKS iter 47: -3162.27555141529456 9.14128e-03 2.04515e-04 ADIIS/DIIS
@DF-UKS iter 48: -3162.22963741623107 4.59140e-02 4.38173e-04 ADIIS/DIIS
@DF-UKS iter 49: -3162.27641163459475 -4.67742e-02 1.35962e-04 ADIIS/DIIS
@DF-UKS iter 50: -3162.27063555963696 5.77607e-03 2.39347e-04 ADIIS/DIIS
@DF-UKS iter 51: -3162.27366906234465 -3.03350e-03 2.20675e-04 ADIIS/DIIS
@DF-UKS iter 52: -3162.27364848790012 2.05744e-05 2.20722e-04 ADIIS/DIIS
@DF-UKS iter 53: -3162.27392314051303 -2.74653e-04 2.19422e-04 ADIIS/DIIS
@DF-UKS iter 54: -3162.27285544308461 1.06770e-03 2.18034e-04 ADIIS/DIIS
@DF-UKS iter 55: -3162.27376614013565 -9.10697e-04 2.20281e-04 ADIIS/DIIS
@DF-UKS iter 56: -3162.27220352060021 1.56262e-03 2.26760e-04 ADIIS/DIIS
@DF-UKS iter 57: -3162.26458264792609 7.62087e-03 2.18887e-04 ADIIS/DIIS
@DF-UKS iter 58: -3162.28567544342150 -2.10928e-02 7.21432e-05 DIIS
@DF-UKS iter 59: -3162.28744290694840 -1.76746e-03 6.00705e-05 DIIS
@DF-UKS iter 60: -3162.26164574472386 2.57972e-02 2.07581e-04 ADIIS/DIIS
@DF-UKS iter 61: -3162.25130807784717 1.03377e-02 3.36326e-04 ADIIS/DIIS
@DF-UKS iter 62: -3162.27741370955437 -2.61056e-02 1.46012e-04 ADIIS/DIIS
@DF-UKS iter 63: -3162.27752409718369 -1.10388e-04 1.80120e-04 ADIIS/DIIS
@DF-UKS iter 64: -3162.28207806044293 -4.55396e-03 1.22408e-04 ADIIS/DIIS
@DF-UKS iter 65: -3162.27621221224172 5.86585e-03 1.98707e-04 ADIIS/DIIS
@DF-UKS iter 66: -3162.27670957535247 -4.97363e-04 1.93414e-04 ADIIS/DIIS
@DF-UKS iter 67: -3162.28009926727009 -3.38969e-03 1.75759e-04 ADIIS/DIIS
@DF-UKS iter 68: -3162.27564433701400 4.45493e-03 2.01498e-04 ADIIS/DIIS
@DF-UKS iter 69: -3162.27689454529218 -1.25021e-03 2.00026e-04 ADIIS/DIIS
@DF-UKS iter 70: -3162.27720283282451 -3.08288e-04 1.42699e-04 ADIIS/DIIS
@DF-UKS iter 71: -3162.27081280162474 6.39003e-03 2.33632e-04 ADIIS/DIIS
@DF-UKS iter 72: -3162.27560066942533 -4.78787e-03 2.08709e-04 ADIIS/DIIS
@DF-UKS iter 73: -3162.27825909858666 -2.65843e-03 1.44599e-04 ADIIS/DIIS
@DF-UKS iter 74: -3162.28648196524364 -8.22287e-03 9.82721e-05 DIIS
@DF-UKS iter 75: -3162.27477534768832 1.17066e-02 2.09002e-04 ADIIS/DIIS
@DF-UKS iter 76: -3162.27538133279040 -6.05985e-04 2.05787e-04 ADIIS/DIIS
@DF-UKS iter 77: -3162.27538133417784 -1.38743e-09 2.08581e-04 ADIIS/DIIS
@DF-UKS iter 78: -3162.27484264592613 5.38688e-04 2.11947e-04 ADIIS/DIIS
@DF-UKS iter 79: -3162.27539626725456 -5.53621e-04 2.02563e-04 ADIIS/DIIS
@DF-UKS iter 80: -3162.27610475794518 -7.08491e-04 1.97002e-04 ADIIS/DIIS
@DF-UKS iter 81: -3162.27488143551909 1.22332e-03 2.11736e-04 ADIIS/DIIS
@DF-UKS iter 82: -3162.25913271030822 1.57487e-02 3.04719e-04 ADIIS/DIIS
@DF-UKS iter 83: -3162.27794709272939 -1.88144e-02 1.94618e-04 ADIIS/DIIS
@DF-UKS iter 84: -3162.27250069674483 5.44640e-03 1.89260e-04 ADIIS/DIIS
@DF-UKS iter 85: -3162.28016507537495 -7.66438e-03 1.48597e-04 ADIIS/DIIS
@DF-UKS iter 86: -3162.27745166909290 2.71341e-03 1.85774e-04 ADIIS/DIIS
@DF-UKS iter 87: -3162.27783854686004 -3.86878e-04 1.81860e-04 ADIIS/DIIS
@DF-UKS iter 88: -3162.24395000448976 3.38885e-02 3.71601e-04 ADIIS/DIIS
@DF-UKS iter 89: -3162.24802874588704 -4.07874e-03 3.57620e-04 ADIIS/DIIS
@DF-UKS iter 90: -3162.26919887525037 -2.11701e-02 2.31794e-04 ADIIS/DIIS
@DF-UKS iter 91: -3162.25471406450561 1.44848e-02 3.19849e-04 ADIIS/DIIS
@DF-UKS iter 92: -3162.28697934277943 -3.22653e-02 7.47912e-05 DIIS
@DF-UKS iter 93: -3162.28788421903346 -9.04876e-04 6.69233e-05 DIIS
@DF-UKS iter 94: -3162.27861521561681 9.26900e-03 1.49122e-04 ADIIS/DIIS
@DF-UKS iter 95: -3162.27726234903412 1.35287e-03 1.93550e-04 ADIIS/DIIS
@DF-UKS iter 96: -3162.27655670616468 7.05643e-04 1.94760e-04 ADIIS/DIIS
@DF-UKS iter 97: -3162.27643814721478 1.18559e-04 2.00863e-04 ADIIS/DIIS
@DF-UKS iter 98: -3162.27674527423278 -3.07127e-04 1.96974e-04 ADIIS/DIIS
@DF-UKS iter 99: -3162.28242814125360 -5.68287e-03 1.17664e-04 ADIIS/DIIS
@DF-UKS iter 100: -3162.26356328723250 1.88649e-02 2.80077e-04 ADIIS/DIIS
@DF-UKS iter 101: -3162.23873350566328 2.48298e-02 3.94061e-04 ADIIS/DIIS
@DF-UKS iter 102: -3162.23814297165518 5.90534e-04 3.96593e-04 ADIIS/DIIS
@DF-UKS iter 103: -3162.24394827051492 -5.80530e-03 3.75042e-04 ADIIS/DIIS
@DF-UKS iter 104: -3162.27267623955231 -2.87280e-02 2.21203e-04 ADIIS/DIIS
@DF-UKS iter 105: -3162.23780869161783 3.48675e-02 3.98751e-04 ADIIS/DIIS
@DF-UKS iter 106: -3162.28684201286296 -4.90333e-02 7.93220e-05 DIIS
@DF-UKS iter 107: -3162.25592641887260 3.09156e-02 3.12671e-04 ADIIS/DIIS
@DF-UKS iter 108: -3162.27611686325599 -2.01904e-02 2.01086e-04 ADIIS/DIIS
@DF-UKS iter 109: -3162.27995132319847 -3.83446e-03 1.47846e-04 ADIIS/DIIS
@DF-UKS iter 110: -3162.28046142369203 -5.10100e-04 1.48814e-04 ADIIS/DIIS
@DF-UKS iter 111: -3162.27900507058212 1.45635e-03 1.66248e-04 ADIIS/DIIS
@DF-UKS iter 112: -3162.27973839917468 -7.33329e-04 1.60449e-04 ADIIS/DIIS
@DF-UKS iter 113: -3162.28133595840973 -1.59756e-03 1.32326e-04 ADIIS/DIIS
@DF-UKS iter 114: -3162.27983609898183 1.49986e-03 1.55709e-04 ADIIS/DIIS
@DF-UKS iter 115: -3162.28017117624950 -3.35077e-04 1.51328e-04 ADIIS/DIIS
@DF-UKS iter 116: -3162.27610429413153 4.06688e-03 2.00426e-04 ADIIS/DIIS
@DF-UKS iter 117: -3162.25671097002123 1.93933e-02 2.71848e-04 ADIIS/DIIS
@DF-UKS iter 118: -3162.24716966984761 9.54130e-03 3.59624e-04 ADIIS/DIIS
@DF-UKS iter 119: -3162.27383868956440 -2.66690e-02 1.99418e-04 ADIIS/DIIS
@DF-UKS iter 120: -3162.28366683869353 -9.82815e-03 1.14701e-04 ADIIS/DIIS
@DF-UKS iter 121: -3162.25624163533212 2.74252e-02 3.16940e-04 ADIIS/DIIS
@DF-UKS iter 122: -3162.27318345945423 -1.69418e-02 2.13342e-04 ADIIS/DIIS
@DF-UKS iter 123: -3162.27275326101517 4.30198e-04 2.26237e-04 ADIIS/DIIS
@DF-UKS iter 124: -3162.26718348389022 5.56978e-03 2.27254e-04 ADIIS/DIIS
@DF-UKS iter 125: -3162.27848659197116 -1.13031e-02 1.74418e-04 ADIIS/DIIS
@DF-UKS iter 126: -3162.27488249584576 3.60410e-03 1.63657e-04 ADIIS/DIIS
@DF-UKS iter 127: -3162.27215116064508 2.73134e-03 1.97837e-04 ADIIS/DIIS
@DF-UKS iter 128: -3162.27747865951824 -5.32750e-03 1.78348e-04 ADIIS/DIIS
@DF-UKS iter 129: -3162.28281214777280 -5.33349e-03 9.05418e-05 DIIS
@DF-UKS iter 130: -3162.27736892121538 5.44323e-03 1.93523e-04 ADIIS/DIIS
@DF-UKS iter 131: -3162.28591402575148 -8.54510e-03 1.03810e-04 ADIIS/DIIS
@DF-UKS iter 132: -3162.28709058629329 -1.17656e-03 6.80866e-05 DIIS
@DF-UKS iter 133: -3162.24241832545476 4.46723e-02 3.80545e-04 ADIIS/DIIS
@DF-UKS iter 134: -3162.28405558711665 -4.16373e-02 1.36636e-04 ADIIS/DIIS
@DF-UKS iter 135: -3162.28175778442255 2.29780e-03 1.61738e-04 ADIIS/DIIS
@DF-UKS iter 136: -3162.27982887689859 1.92891e-03 1.78030e-04 ADIIS/DIIS
@DF-UKS iter 137: -3162.27604410034701 3.78478e-03 1.96221e-04 ADIIS/DIIS
@DF-UKS iter 138: -3162.24200153387301 3.40426e-02 3.81246e-04 ADIIS/DIIS
@DF-UKS iter 139: -3162.25760851662199 -1.56070e-02 3.13167e-04 ADIIS/DIIS
@DF-UKS iter 140: -3162.28311990423026 -2.55114e-02 9.71339e-05 DIIS
@DF-UKS iter 141: -3162.27246025110480 1.06597e-02 1.35265e-04 ADIIS/DIIS
@DF-UKS iter 142: -3162.28183617035711 -9.37592e-03 1.39969e-04 ADIIS/DIIS
@DF-UKS iter 143: -3162.27638362445123 5.45255e-03 1.71059e-04 ADIIS/DIIS
@DF-UKS iter 144: -3162.26139130871661 1.49923e-02 2.81330e-04 ADIIS/DIIS
@DF-UKS iter 145: -3162.28596537294970 -2.45741e-02 9.23403e-05 DIIS
@DF-UKS iter 146: -3162.28323583469455 2.72954e-03 9.04404e-05 DIIS
@DF-UKS iter 147: -3162.27834587353436 4.88996e-03 1.74027e-04 ADIIS/DIIS
@DF-UKS iter 148: -3162.28399975066850 -5.65388e-03 1.28543e-04 ADIIS/DIIS
@DF-UKS iter 149: -3162.27606629913998 7.93345e-03 1.99870e-04 ADIIS/DIIS
@DF-UKS iter 150: -3162.28112809700951 -5.06180e-03 1.38792e-04 ADIIS/DIIS
@DF-UKS iter 151: -3162.28123924170313 -1.11145e-04 1.39008e-04 ADIIS/DIIS
@DF-UKS iter 152: -3162.28828866564936 -7.04942e-03 4.88880e-05 DIIS
@DF-UKS iter 153: -3162.28252995791945 5.75871e-03 1.12809e-04 ADIIS/DIIS
@DF-UKS iter 154: -3162.27756658471890 4.96337e-03 1.88468e-04 ADIIS/DIIS
@DF-UKS iter 155: -3162.28004460791681 -2.47802e-03 1.55087e-04 ADIIS/DIIS
@DF-UKS iter 156: -3162.25975456685592 2.02900e-02 2.87558e-04 ADIIS/DIIS
@DF-UKS iter 157: -3162.27892413082282 -1.91696e-02 1.60228e-04 ADIIS/DIIS
@DF-UKS iter 158: -3162.27812578956400 7.98341e-04 1.78177e-04 ADIIS/DIIS
@DF-UKS iter 159: -3162.27887009469396 -7.44305e-04 1.64561e-04 ADIIS/DIIS
@DF-UKS iter 160: -3162.27898900667969 -1.18912e-04 1.68407e-04 ADIIS/DIIS
@DF-UKS iter 161: -3162.27917840173768 -1.89395e-04 1.82944e-04 ADIIS/DIIS
@DF-UKS iter 162: -3162.27859929239821 5.79109e-04 1.76649e-04 ADIIS/DIIS
@DF-UKS iter 163: -3162.25495441713019 2.36449e-02 3.12951e-04 ADIIS/DIIS
@DF-UKS iter 164: -3162.27921540909574 -2.42610e-02 1.33687e-04 ADIIS/DIIS
@DF-UKS iter 165: -3162.28471623704263 -5.50083e-03 1.04401e-04 ADIIS/DIIS
@DF-UKS iter 166: -3162.28041222684078 4.30401e-03 1.23192e-04 ADIIS/DIIS
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@DF-UKS iter 367: -3162.28651113497381 -5.00271e-04 7.24955e-05 DIIS
@DF-UKS iter 368: -3162.28536115025599 1.14998e-03 9.38827e-05 DIIS
@DF-UKS iter 369: -3162.27038437380588 1.49768e-02 2.36705e-04 ADIIS/DIIS
@DF-UKS iter 370: -3162.27557058143520 -5.18621e-03 1.78909e-04 ADIIS/DIIS
@DF-UKS iter 371: -3162.28797963515899 -1.24091e-02 5.43333e-05 DIIS
@DF-UKS iter 372: -3162.25806092070343 2.99187e-02 2.03982e-04 ADIIS/DIIS
@DF-UKS iter 373: -3162.27620844102239 -1.81475e-02 1.91961e-04 ADIIS/DIIS
@DF-UKS iter 374: -3162.27808333756502 -1.87490e-03 1.77320e-04 ADIIS/DIIS
@DF-UKS iter 375: -3162.28746030363800 -9.37697e-03 7.80581e-05 DIIS
@DF-UKS iter 376: -3162.28287233164838 4.58797e-03 9.96554e-05 DIIS
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@DF-UKS iter 378: -3162.28323403871400 -5.49503e-03 1.45300e-04 ADIIS/DIIS
@DF-UKS iter 379: -3162.27701343112631 6.22061e-03 1.89648e-04 ADIIS/DIIS
@DF-UKS iter 380: -3162.27760972159376 -5.96290e-04 1.90617e-04 ADIIS/DIIS
@DF-UKS iter 381: -3162.28170726083363 -4.09754e-03 1.62714e-04 ADIIS/DIIS
@DF-UKS iter 382: -3162.28797871059260 -6.27145e-03 5.59242e-05 DIIS
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@DF-UKS iter 385: -3162.28604220097850 -8.11613e-03 1.05470e-04 ADIIS/DIIS
@DF-UKS iter 386: -3162.27970429717288 6.33790e-03 1.65694e-04 ADIIS/DIIS
@DF-UKS iter 387: -3162.26614188206304 1.35624e-02 2.30881e-04 ADIIS/DIIS
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@DF-UKS iter 398: -3162.28748547722216 -1.13937e-02 7.97512e-05 DIIS
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@DF-UKS iter 400: -3162.27118815253198 -6.68848e-03 2.13063e-04 ADIIS/DIIS
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@DF-UKS iter 406: -3162.28345392169467 -2.96452e-03 9.06785e-05 DIIS
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@DF-UKS iter 417: -3162.28761739539141 -7.69047e-03 6.03897e-05 DIIS
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@DF-UKS iter 420: -3162.26559717922510 -1.31746e-02 2.17662e-04 ADIIS/DIIS
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@DF-UKS iter 423: -3162.27759100238472 -9.76770e-03 1.88879e-04 ADIIS/DIIS
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@DF-UKS iter 425: -3162.28354551571874 -2.53079e-02 8.84504e-05 DIIS
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@DF-UKS iter 427: -3162.27858362481675 -4.32645e-04 1.89544e-04 ADIIS/DIIS
@DF-UKS iter 428: -3162.27619077453846 2.39285e-03 2.04335e-04 ADIIS/DIIS
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@DF-UKS iter 433: -3162.28654673176698 -1.41959e-02 7.22866e-05 DIIS
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@DF-UKS iter 485: -3162.28695934227289 -1.66985e-02 8.26179e-05 DIIS
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@DF-UKS iter 487: -3162.23770237712324 1.83415e-02 3.97922e-04 ADIIS/DIIS
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@DF-UKS iter 489: -3162.28181340768515 -3.63343e-04 1.59607e-04 ADIIS/DIIS
@DF-UKS iter 490: -3162.28209876643496 -2.85359e-04 1.55956e-04 ADIIS/DIIS
@DF-UKS iter 491: -3162.28277242561580 -6.73659e-04 1.48006e-04 ADIIS/DIIS
@DF-UKS iter 492: -3162.28198700829171 7.85417e-04 1.56774e-04 ADIIS/DIIS
@DF-UKS iter 493: -3162.28161923148627 3.67777e-04 1.61313e-04 ADIIS/DIIS
@DF-UKS iter 494: -3162.28216704371334 -5.47812e-04 1.54811e-04 ADIIS/DIIS
@DF-UKS iter 495: -3162.28145406002295 7.12984e-04 1.62731e-04 ADIIS/DIIS
@DF-UKS iter 496: -3162.27781523495833 3.63883e-03 1.83985e-04 ADIIS/DIIS
@DF-UKS iter 497: -3162.28424566638614 -6.43043e-03 1.11555e-04 ADIIS/DIIS
@DF-UKS iter 498: -3162.26549735622575 1.87483e-02 2.61662e-04 ADIIS/DIIS
@DF-UKS iter 499: -3162.25798417985015 7.51318e-03 2.17716e-04 ADIIS/DIIS
@DF-UKS iter 500: -3162.27830134707074 -2.03172e-02 1.37840e-04 ADIIS/DIIS
PsiException: Could not converge SCF iterations in 500 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.56.0 |
| openff.toolkit | 0.17.0 |
| basis_set_exchange | 0.11 |
| qcelemental | 0.28.0 |
| rdkit | 2025.03.6 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 96734 | 492 | 203621 | 6146 | 0 | 0 | 0 |
ResultRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Saturday, 13 September 2025 12:59AM
Process ID: 9371
Host: openff-jac-qca-psi4-pr490-400-59d65bd7bb-6vklx
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 40.0 GiB
Threads: 7
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': '147031725',
'keywords': {'function_kwargs': {'properties': ['dipole_polarizabilities']},
'maxiter': 500,
'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices', 'lowdin_charges',
'mulliken_charges']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'comment': 'Molecule coordinates taken from tmQM and SMILES from tmos',
'extras': {'molecular_weight': 359.58872},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [122.01984737, 148.06893234, 24.44865763, 145.38064039, 115.41806644, 36.69761914,
136.13388298, 144.3333926, -14.80249384, 94.53651758, 175.21553651, 11.76373374, 102.2026112,
187.69657044, -0.71604031, 75.06402092, 159.82121463, -0.93016598, 74.42140822, 141.00068683,
8.04683828, 79.69763156, 157.51996554, -20.88637199, 50.37020858, 173.85293951, 4.14642929,
33.88420575, 161.88286862, 1.53744637, 48.69011129, 190.28650096, -8.1813878, 53.89074778,
182.13773229, 31.55294898, 42.42454798, 198.40254794, 36.66156891, 49.30095045, 166.58243454,
44.26239187, 82.47679655, 188.23675822, 33.15947405, 85.43686399, 208.72205224, 32.15357726,
94.05119096, 179.08713187, 57.35198206, 90.93079403, 192.93460505, 78.27308205, 105.12719212,
180.7185266, 97.82004422, 92.27927689, 176.29366512, 113.32056564, 119.48038708,
193.97019872, 104.4576984, 116.40845327, 156.84032281, 85.10130546, 108.4316134,
139.58545597, 93.28695269, 107.16832804, 158.98629134, 59.35709181, 145.43857384,
154.41726909, 85.81741505, 149.81434957, 136.13518152, 77.10819503, 158.55690902,
174.80217704, 70.09427866, 178.8478847, 173.66946348, 73.02631767, 152.26068959,
193.71236193, 75.23363304, 154.95327952, 171.60321939, 49.74337306, 154.85863607,
154.08590573, 113.06403811, 174.81644145, 149.29024028, 113.38207538, 144.79663952,
139.90896411, 124.015155, 152.48451002, 172.33552644, 122.25045209],
'id': 130642209,
'identifiers': {'molecular_formula': 'C10Cl2H18N2OPd',
'molecule_hash': 'a26a4e971022871312de67a0619cd1bbcde0f07a',
'smiles': '[H][C]([H])([H])[C]([H])([C]([H])([H])[H])[C]1([H])[N]2->[Pd]([Cl])([Cl])<-[N]3([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]3([H])[C]=2[O][C]1([H])[H]'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'XEZXEG_sm1',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.29.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['Pd', 'Cl', 'Cl', 'N', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'O',
'C', 'H', 'H', 'C', 'H', 'N', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.29.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmplp9x6gf5_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-jac-qca-psi4-pr490-400-59d65bd7bb-6vklx
*** at Sat Sep 13 00:59:56 2025
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1 entry PD line 1904 (ECP: line 3258) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2-3 entry CL line 534 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4, 24 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 5, 7-8, 10-11, 13-14, 16, 20-21, 23, 26, 28-30, 32-34 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 6, 9, 12, 15, 17, 19, 22, 25, 27, 31 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 18 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
7 Threads, 40960 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
PD 122.019847370000 148.068932340000 24.448657630000 105.903480400000
CL 145.380640390000 115.418066440000 36.697619140000 34.968852682000
CL 136.133882980000 144.333392600000 -14.802493840000 34.968852682000
N 94.536517580000 175.215536510000 11.763733740000 14.003074004430
H 102.202611200000 187.696570440000 -0.716040310000 1.007825032230
C 75.064020920000 159.821214630000 -0.930165980000 12.000000000000
H 74.421408220000 141.000686830000 8.046838280000 1.007825032230
H 79.697631560000 157.519965540000 -20.886371990000 1.007825032230
C 50.370208580000 173.852939510000 4.146429290000 12.000000000000
H 33.884205750000 161.882868620000 1.537446370000 1.007825032230
H 48.690111290000 190.286500960000 -8.181387800000 1.007825032230
C 53.890747780000 182.137732290000 31.552948980000 12.000000000000
H 42.424547980000 198.402547940000 36.661568910000 1.007825032230
H 49.300950450000 166.582434540000 44.262391870000 1.007825032230
C 82.476796550000 188.236758220000 33.159474050000 12.000000000000
H 85.436863990000 208.722052240000 32.153577260000 1.007825032230
C 94.051190960000 179.087131870000 57.351982060000 12.000000000000
O 90.930794030000 192.934605050000 78.273082050000 15.994914619570
C 105.127192120000 180.718526600000 97.820044220000 12.000000000000
H 92.279276890000 176.293665120000 113.320565640000 1.007825032230
H 119.480387080000 193.970198720000 104.457698400000 1.007825032230
C 116.408453270000 156.840322810000 85.101305460000 12.000000000000
H 108.431613400000 139.585455970000 93.286952690000 1.007825032230
N 107.168328040000 158.986291340000 59.357091810000 14.003074004430
C 145.438573840000 154.417269090000 85.817415050000 12.000000000000
H 149.814349570000 136.135181520000 77.108195030000 1.007825032230
C 158.556909020000 174.802177040000 70.094278660000 12.000000000000
H 178.847884700000 173.669463480000 73.026317670000 1.007825032230
H 152.260689590000 193.712361930000 75.233633040000 1.007825032230
H 154.953279520000 171.603219390000 49.743373060000 1.007825032230
C 154.858636070000 154.085905730000 113.064038110000 12.000000000000
H 174.816441450000 149.290240280000 113.382075380000 1.007825032230
H 144.796639520000 139.908964110000 124.015155000000 1.007825032230
H 152.484510020000 172.335526440000 122.250452090000 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00008 B = 0.00000 C = 0.00000 [cm^-1]
Rotational constants: A = 2.44330 B = 0.12382 C = 0.12362 [MHz]
Nuclear repulsion = 172.362740342165011
Charge = 0
Multiplicity = 1
Electrons = 152
Nalpha = 76
Nbeta = 76
==> 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: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 255
Number of basis functions: 625
Number of Cartesian functions: 706
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 4
Number of ECP primitives: 14
Number of ECP core electrons: 28
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 7.0.0
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 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 = 759143
Total Blocks = 7082
Max Points = 256
Max Functions = 43
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry PD line 4258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2-3 entry CL line 986 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4, 24 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 5, 7-8, 10-11, 13-14, 16, 20-21, 23, 26, 28-30, 32-34 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 6, 9, 12, 15, 17, 19, 22, 25, 27, 31 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 18 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 0.397 GiB; user supplied 29.611 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 7
Memory [MiB]: 30321
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 95.4885
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 558
Number of basis functions: 1816
Number of Cartesian functions: 2223
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 0.389 [GiB].
Minimum eigenvalue in the overlap matrix is 2.1713199938E-02.
Reciprocal condition number of the overlap matrix is 6.8587442074E-03.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 625 625
-------------------------
Total 625 625
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -1614.06534083966721 -1.61407e+03 0.00000e+00
@DF-RKS iter 1: -1560.64663246288819 5.34187e+01 7.99719e-03 DIIS/ADIIS
@DF-RKS iter 2: -896.86320053308964 6.63783e+02 6.82064e-03 DIIS/ADIIS
@DF-RKS iter 3: -1345.58939681973766 -4.48726e+02 1.97937e-02 DIIS/ADIIS
@DF-RKS iter 4: -1378.16653132028569 -3.25771e+01 1.56092e-02 DIIS/ADIIS
@DF-RKS iter 5: -1408.79436303615671 -3.06278e+01 1.48687e-02 DIIS/ADIIS
@DF-RKS iter 6: -1412.40365270064467 -3.60929e+00 1.41399e-02 DIIS/ADIIS
@DF-RKS iter 7: -1415.24704859869621 -2.84340e+00 1.41458e-02 DIIS/ADIIS
@DF-RKS iter 8: -1406.39404518354536 8.85300e+00 1.46775e-02 DIIS/ADIIS
@DF-RKS iter 9: -1416.15892257630685 -9.76488e+00 1.36707e-02 DIIS/ADIIS
@DF-RKS iter 10: -1412.86201525648744 3.29691e+00 1.41171e-02 DIIS/ADIIS
@DF-RKS iter 11: -1412.46471617413613 3.97299e-01 1.41550e-02 DIIS/ADIIS
@DF-RKS iter 12: -1429.48621373813990 -1.70215e+01 1.25271e-02 DIIS/ADIIS
@DF-RKS iter 13: -886.38072276781668 5.43105e+02 9.57626e-03 DIIS/ADIIS
@DF-RKS iter 14: -1419.47055072312105 -5.33090e+02 1.16507e-02 DIIS/ADIIS
@DF-RKS iter 15: -1419.27848763501356 1.92063e-01 1.20712e-02 DIIS/ADIIS
@DF-RKS iter 16: -1435.64873348499100 -1.63702e+01 1.14082e-02 DIIS/ADIIS
@DF-RKS iter 17: -1442.89433595759579 -7.24560e+00 1.10771e-02 DIIS/ADIIS
@DF-RKS iter 18: -1343.30267012502372 9.95917e+01 1.66460e-02 DIIS/ADIIS
@DF-RKS iter 19: -1434.93678894249661 -9.16341e+01 1.03911e-02 DIIS/ADIIS
@DF-RKS iter 20: -1367.48872065089699 6.74481e+01 1.63583e-02 DIIS/ADIIS
@DF-RKS iter 21: -1529.55916242672060 -1.62070e+02 1.03029e-02 DIIS/ADIIS
@DF-RKS iter 22: -1524.58243788984055 4.97672e+00 1.10500e-02 DIIS/ADIIS
@DF-RKS iter 23: -1414.73647194493765 1.09846e+02 1.21017e-02 DIIS/ADIIS
@DF-RKS iter 24: -901.02215477276900 5.13714e+02 7.52561e-03 DIIS/ADIIS
@DF-RKS iter 25: -1375.39721814118730 -4.74375e+02 1.62330e-02 DIIS/ADIIS
@DF-RKS iter 26: -1411.75333846226999 -3.63561e+01 1.28770e-02 DIIS/ADIIS
@DF-RKS iter 27: -1397.14036981538379 1.46130e+01 1.51636e-02 DIIS/ADIIS
@DF-RKS iter 28: -1397.99276790389558 -8.52398e-01 1.50008e-02 DIIS/ADIIS
@DF-RKS iter 29: -1443.08004604443340 -4.50873e+01 1.01896e-02 DIIS/ADIIS
@DF-RKS iter 30: -1433.73299624576907 9.34705e+00 1.17757e-02 DIIS/ADIIS
@DF-RKS iter 31: -1435.62768305224290 -1.89469e+00 1.12915e-02 DIIS/ADIIS
@DF-RKS iter 32: -1361.62381732439917 7.40039e+01 1.61663e-02 DIIS/ADIIS
@DF-RKS iter 33: -1433.88381583118121 -7.22600e+01 1.13528e-02 DIIS/ADIIS
@DF-RKS iter 34: -1414.00010368242670 1.98837e+01 1.40483e-02 DIIS/ADIIS
@DF-RKS iter 35: -891.59125440967478 5.22409e+02 9.87001e-03 DIIS/ADIIS
@DF-RKS iter 36: -1556.51774294903726 -6.64926e+02 7.07875e-03 DIIS/ADIIS
@DF-RKS iter 37: -1431.44099391323834 1.25077e+02 1.83926e-02 DIIS/ADIIS
@DF-RKS iter 38: -1486.75339370088977 -5.53124e+01 1.36078e-02 DIIS/ADIIS
@DF-RKS iter 39: -1421.48241308566207 6.52710e+01 1.74210e-02 DIIS/ADIIS
@DF-RKS iter 40: -1388.78547312905494 3.26969e+01 1.52081e-02 DIIS/ADIIS
@DF-RKS iter 41: -1436.81143903497104 -4.80260e+01 1.24927e-02 DIIS/ADIIS
@DF-RKS iter 42: -1448.36738643499507 -1.15559e+01 1.15359e-02 DIIS/ADIIS
@DF-RKS iter 43: -1455.84006480361313 -7.47268e+00 1.15349e-02 DIIS/ADIIS
@DF-RKS iter 44: -1525.67740816972491 -6.98373e+01 1.05557e-02 DIIS/ADIIS
@DF-RKS iter 45: -1529.34371358381145 -3.66631e+00 9.79399e-03 DIIS/ADIIS
@DF-RKS iter 46: -913.29092966975156 6.16053e+02 7.19131e-03 DIIS/ADIIS
@DF-RKS iter 47: -1235.19591229921798 -3.21905e+02 2.39582e-02 DIIS/ADIIS
@DF-RKS iter 48: -1428.63416690260874 -1.93438e+02 1.10710e-02 DIIS/ADIIS
@DF-RKS iter 49: -1407.06098953914716 2.15732e+01 1.38998e-02 DIIS/ADIIS
@DF-RKS iter 50: -1414.25830218372312 -7.19731e+00 1.31000e-02 DIIS/ADIIS
@DF-RKS iter 51: -1427.26280748180329 -1.30045e+01 1.05857e-02 DIIS/ADIIS
@DF-RKS iter 52: -1408.35765863794950 1.89051e+01 1.34318e-02 DIIS/ADIIS
@DF-RKS iter 53: -1426.03260751175435 -1.76749e+01 1.19509e-02 DIIS/ADIIS
@DF-RKS iter 54: -1412.43036675081180 1.36022e+01 1.17252e-02 DIIS/ADIIS
@DF-RKS iter 55: -1428.96830396018140 -1.65379e+01 1.08110e-02 DIIS/ADIIS
@DF-RKS iter 56: -1377.95497867562926 5.10133e+01 1.36671e-02 DIIS/ADIIS
@DF-RKS iter 57: -828.33559181264786 5.49619e+02 1.47620e-02 DIIS/ADIIS
@DF-RKS iter 58: -1123.62546636004663 -2.95290e+02 2.63855e-02 DIIS/ADIIS
@DF-RKS iter 59: -1462.88486898534802 -3.39259e+02 1.68739e-02 DIIS/ADIIS
@DF-RKS iter 60: -1483.30539153565951 -2.04205e+01 1.61964e-02 DIIS/ADIIS
@DF-RKS iter 61: -1524.77098886429394 -4.14656e+01 1.17501e-02 DIIS/ADIIS
@DF-RKS iter 62: -1555.83539385584891 -3.10644e+01 9.80700e-03 DIIS/ADIIS
@DF-RKS iter 63: -1510.83352205418669 4.50019e+01 9.50846e-03 DIIS/ADIIS
@DF-RKS iter 64: -1417.97720967790747 9.28563e+01 1.81338e-02 DIIS/ADIIS
@DF-RKS iter 65: -1484.90961621775159 -6.69324e+01 1.34169e-02 DIIS/ADIIS
@DF-RKS iter 66: -1516.02351073609270 -3.11139e+01 1.14491e-02 DIIS/ADIIS
@DF-RKS iter 67: -1516.98135992582047 -9.57849e-01 1.00247e-02 DIIS/ADIIS
@DF-RKS iter 68: -1102.20661353858623 4.14775e+02 2.40165e-02 DIIS/ADIIS
@DF-RKS iter 69: -1470.20134846331393 -3.67995e+02 1.58363e-02 DIIS/ADIIS
@DF-RKS iter 70: -1461.82866757867350 8.37268e+00 1.55855e-02 DIIS/ADIIS
@DF-RKS iter 71: -1468.79882596709990 -6.97016e+00 1.57907e-02 DIIS/ADIIS
@DF-RKS iter 72: -1441.66949290627758 2.71293e+01 1.79026e-02 DIIS/ADIIS
@DF-RKS iter 73: -1136.19387239620346 3.05476e+02 3.19285e-02 DIIS/ADIIS
@DF-RKS iter 74: -1411.89682900402386 -2.75703e+02 1.90304e-02 DIIS/ADIIS
@DF-RKS iter 75: -1510.22161103681674 -9.83248e+01 1.31181e-02 DIIS/ADIIS
@DF-RKS iter 76: -1510.96517852546026 -7.43567e-01 1.21540e-02 DIIS/ADIIS
@DF-RKS iter 77: -1517.54650133241807 -6.58132e+00 1.14350e-02 DIIS/ADIIS
@DF-RKS iter 78: -1334.88055274772387 1.82666e+02 1.85179e-02 DIIS/ADIIS
@DF-RKS iter 79: -1578.68202181162951 -2.43801e+02 8.42736e-03 DIIS/ADIIS
@DF-RKS iter 80: -1464.08024016770787 1.14602e+02 1.25359e-02 DIIS/ADIIS
@DF-RKS iter 81: -1554.43950622889088 -9.03593e+01 9.12319e-03 DIIS/ADIIS
@DF-RKS iter 82: -1466.49125677234474 8.79482e+01 1.52430e-02 DIIS/ADIIS
@DF-RKS iter 83: -1536.88851045965612 -7.03973e+01 8.17423e-03 DIIS/ADIIS
@DF-RKS iter 84: -1531.20580329746917 5.68271e+00 1.01431e-02 DIIS/ADIIS
@DF-RKS iter 85: -1567.10430287914050 -3.58985e+01 7.94055e-03 DIIS/ADIIS
@DF-RKS iter 86: -1537.16662052338597 2.99377e+01 8.43312e-03 DIIS/ADIIS
@DF-RKS iter 87: -1354.24371702350209 1.82923e+02 1.84933e-02 DIIS/ADIIS
@DF-RKS iter 88: -1455.75982024186851 -1.01516e+02 1.34907e-02 DIIS/ADIIS
@DF-RKS iter 89: -1464.97833120007522 -9.21851e+00 1.34887e-02 DIIS/ADIIS
@DF-RKS iter 90: -1458.68990605393901 6.28843e+00 1.42300e-02 DIIS/ADIIS
@DF-RKS iter 91: -1436.77410628879966 2.19158e+01 1.51780e-02 DIIS/ADIIS
@DF-RKS iter 92: -1485.70025129868327 -4.89261e+01 1.29701e-02 DIIS/ADIIS
@DF-RKS iter 93: -1506.94032706314965 -2.12401e+01 1.14656e-02 DIIS/ADIIS
@DF-RKS iter 94: -1375.40138949787274 1.31539e+02 2.02182e-02 DIIS/ADIIS
@DF-RKS iter 95: -1486.92631646852624 -1.11525e+02 1.24971e-02 DIIS/ADIIS
@DF-RKS iter 96: -1197.77460744717905 2.89152e+02 3.09493e-02 DIIS/ADIIS
@DF-RKS iter 97: -1318.11869067500265 -1.20344e+02 2.17705e-02 DIIS/ADIIS
@DF-RKS iter 98: -1528.04604401266647 -2.09927e+02 9.72114e-03 DIIS/ADIIS
@DF-RKS iter 99: -1545.65459379278150 -1.76085e+01 8.33012e-03 DIIS/ADIIS
@DF-RKS iter 100: -1465.98202166817850 7.96726e+01 1.47392e-02 DIIS/ADIIS
@DF-RKS iter 101: -1527.72526961783956 -6.17432e+01 1.11931e-02 DIIS/ADIIS
@DF-RKS iter 102: -1531.31989611359859 -3.59463e+00 1.04698e-02 DIIS/ADIIS
@DF-RKS iter 103: -1444.74967870121895 8.65702e+01 1.52488e-02 DIIS/ADIIS
@DF-RKS iter 104: -1451.33293045837877 -6.58325e+00 1.42673e-02 DIIS/ADIIS
@DF-RKS iter 105: -1506.42097138216695 -5.50880e+01 1.20136e-02 DIIS/ADIIS
@DF-RKS iter 106: -1537.65056052974455 -3.12296e+01 9.37263e-03 DIIS/ADIIS
@DF-RKS iter 107: -1545.51108402318459 -7.86052e+00 7.68491e-03 DIIS/ADIIS
@DF-RKS iter 108: -1523.86348482135827 2.16476e+01 1.01371e-02 DIIS/ADIIS
@DF-RKS iter 109: -1539.61749251161086 -1.57540e+01 9.34471e-03 DIIS/ADIIS
@DF-RKS iter 110: -1358.45121404784368 1.81166e+02 1.93144e-02 DIIS/ADIIS
@DF-RKS iter 111: -1506.13456436484375 -1.47683e+02 1.09064e-02 DIIS/ADIIS
@DF-RKS iter 112: -1511.09310678117004 -4.95854e+00 1.03140e-02 DIIS/ADIIS
@DF-RKS iter 113: -1320.13053557409012 1.90963e+02 2.36752e-02 DIIS/ADIIS
@DF-RKS iter 114: -1468.57480688340070 -1.48444e+02 1.54286e-02 DIIS/ADIIS
@DF-RKS iter 115: -1476.42244733958205 -7.84764e+00 1.41030e-02 DIIS/ADIIS
@DF-RKS iter 116: -1531.36469929870873 -5.49423e+01 1.13592e-02 DIIS/ADIIS
@DF-RKS iter 117: -1471.51601718987786 5.98487e+01 1.53235e-02 DIIS/ADIIS
@DF-RKS iter 118: -1161.89683513921955 3.09619e+02 2.74706e-02 DIIS/ADIIS
@DF-RKS iter 119: -1501.41026057459158 -3.39513e+02 1.34529e-02 DIIS/ADIIS
@DF-RKS iter 120: -1455.78368495907171 4.56266e+01 1.41248e-02 DIIS/ADIIS
@DF-RKS iter 121: -1542.03253761054498 -8.62489e+01 9.08971e-03 DIIS/ADIIS
@DF-RKS iter 122: -1544.15624455440820 -2.12371e+00 9.75523e-03 DIIS/ADIIS
@DF-RKS iter 123: -1247.27108350602475 2.96885e+02 1.96746e-02 DIIS/ADIIS
@DF-RKS iter 124: -1503.88175253399049 -2.56611e+02 1.10371e-02 DIIS/ADIIS
@DF-RKS iter 125: -1559.12030429793208 -5.52386e+01 8.32676e-03 DIIS/ADIIS
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PsiException: Could not converge SCF iterations in 500 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 500 iterations.
ids :
{147031725}
-------------------------------------
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Krau
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.56.0 |
| openff.toolkit | 0.17.0 |
| basis_set_exchange | 0.11 |
| qcelemental | 0.28.0 |
| rdkit | 2025.03.6 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 99911 | 450 | 200265 | 6367 | 0 | 0 | 0 |
ResultRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 14 September 2025 12:59AM
Process ID: 996
Host: openff-jac-qca-psi4-pr490-large-6c6c479d79-g2vz4
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 130.0 GiB
Threads: 14
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': '146784599',
'keywords': {'function_kwargs': {'properties': ['dipole_polarizabilities']},
'maxiter': 500,
'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices', 'lowdin_charges',
'mulliken_charges']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'comment': 'Molecule coordinates taken from tmQM and SMILES from tmos',
'extras': {'molecular_weight': 573.6574611999997},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [102.7030315, 74.5031647, 0.42200997, 68.26438174, 72.65145477, -25.9827658, 129.6418126,
85.46038965, -30.53133598, 117.15181771, 103.12828425, -78.09060949, 81.24009323,
137.59632159, -56.84909927, 91.64502375, 123.43297271, -19.39819092, 112.6284702,
105.34107759, -53.2012969, 95.52702497, 121.45312061, -44.35207712, 140.30800344,
58.42428751, -49.78149337, 148.001795, 65.11319647, -67.81744715, 117.24789373, 41.65967954,
-54.36403395, 122.55874398, 25.02336827, -65.22709785, 102.60951347, 51.79529995,
-64.73589199, 109.3761422, 35.43372879, -36.18722738, 160.40211298, 44.28442464,
-34.62305905, 153.32711603, 40.24934146, -15.65473469, 177.69927966, 55.27949474,
-32.90418202, 164.90820256, 26.41725957, -43.74722874, 157.70909824, 105.53632327,
-24.14808195, 169.67972773, 94.06117791, -11.73627953, 172.18340409, 112.68781143,
-48.00828337, 160.4757601, 123.66816486, -60.87359909, 179.04976475, 96.10539999,
-58.01417318, 188.43996629, 124.18798957, -42.8349035, 149.08859681, 128.84379116,
-9.44903289, 165.34462628, 138.91875792, -1.91141578, 137.0791977, 123.1750472, 6.36918121,
138.60223339, 141.80032996, -21.53293286, 138.20130896, 74.08352804, 25.75900577,
76.47103334, 64.09849733, 32.37485057, 89.74123219, 40.66286008, 77.22198617, 121.86227554,
6.17657251, 51.00763293, 111.07560377, 24.63399349, 15.67926657, 93.03626044, 40.8996828,
52.05242716, 108.2901027, 24.41718774, 40.84189189, 69.89280302, 90.51644767, 54.24711831,
62.86851699, 83.11451245, 72.27082202, 94.49387832, 104.98163513, 58.36424754, 91.37257631,
120.9994075, 70.8818875, 108.94816372, 92.928457, 66.70258559, 101.46504547, 112.04722022,
40.14281809, 50.49359366, 107.69014335, 41.45975847, 57.23539332, 112.52681143, 22.51618876,
32.07639708, 98.70299671, 39.79256167, 48.17915575, 125.05969064, 52.25303719, 45.73404167,
47.85949133, 27.59886572, 34.90088814, 60.78498948, 15.54601152, 31.60043414, 42.98825103,
52.27100791, 42.93242763, 31.78396053, 65.28018994, 26.12680561, 60.42311391, 61.6795627,
14.45547335, 32.38284498, 48.19601323, 50.14959537, 23.35321465, 12.97858524, 32.13534498,
15.57972146, 6.81918793, 61.62555966, 26.99023254, -3.76886555, 59.57103183, 9.31697426,
24.74514316],
'id': 130395259,
'identifiers': {'molecular_formula': 'C16Cl2F6H28P2Pd',
'molecule_hash': 'ecf81a9629c50099c30330c50ee00a332936c9e8',
'smiles': '[H][C]([H])([H])[C]([H])([C]([H])([H])[H])[P]([C]([F])=[C]([F])[F])([C]([H])([C]([H])([H])[H])[C]([H])([H])[H])->[Pd]([Cl])([Cl])<-[P]([C]([F])=[C]([F])[F])([C]([H])([C]([H])([H])[H])[C]([H])([H])[H])[C]([H])([C]([H])([H])[H])[C]([H])([H])[H]'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'CISYIN_sm1',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.29.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['Pd', 'Cl', 'P', 'F', 'F', 'F', 'C', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H',
'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Cl', 'P', 'F', 'F', 'F', 'C', 'C', 'C',
'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H',
'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.29.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmps9wz73j3_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-jac-qca-psi4-pr490-large-6c6c479d79-g2vz4
*** at Sun Sep 14 00:59:27 2025
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1 entry PD line 1904 (ECP: line 3258) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2, 29 entry CL line 534 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3, 30 entry P line 450 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4-6, 31-33 entry F line 222 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 7-9, 11, 15, 19, 21, 25, 34-36, 38, 42, 46, 48, 52 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 10, 12-14, 16-18, 20, 22-24, 26-28, 37, 39-41, 43-45, 47, 49-51, 53-55 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
14 Threads, 133120 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
PD 102.703031500000 74.503164700000 0.422009970000 105.903480400000
CL 68.264381740000 72.651454770000 -25.982765800000 34.968852682000
P 129.641812600000 85.460389650000 -30.531335980000 30.973761998420
F 117.151817710000 103.128284250000 -78.090609490000 18.998403162730
F 81.240093230000 137.596321590000 -56.849099270000 18.998403162730
F 91.645023750000 123.432972710000 -19.398190920000 18.998403162730
C 112.628470200000 105.341077590000 -53.201296900000 12.000000000000
C 95.527024970000 121.453120610000 -44.352077120000 12.000000000000
C 140.308003440000 58.424287510000 -49.781493370000 12.000000000000
H 148.001795000000 65.113196470000 -67.817447150000 1.007825032230
C 117.247893730000 41.659679540000 -54.364033950000 12.000000000000
H 122.558743980000 25.023368270000 -65.227097850000 1.007825032230
H 102.609513470000 51.795299950000 -64.735891990000 1.007825032230
H 109.376142200000 35.433728790000 -36.187227380000 1.007825032230
C 160.402112980000 44.284424640000 -34.623059050000 12.000000000000
H 153.327116030000 40.249341460000 -15.654734690000 1.007825032230
H 177.699279660000 55.279494740000 -32.904182020000 1.007825032230
H 164.908202560000 26.417259570000 -43.747228740000 1.007825032230
C 157.709098240000 105.536323270000 -24.148081950000 12.000000000000
H 169.679727730000 94.061177910000 -11.736279530000 1.007825032230
C 172.183404090000 112.687811430000 -48.008283370000 12.000000000000
H 160.475760100000 123.668164860000 -60.873599090000 1.007825032230
H 179.049764750000 96.105399990000 -58.014173180000 1.007825032230
H 188.439966290000 124.187989570000 -42.834903500000 1.007825032230
C 149.088596810000 128.843791160000 -9.449032890000 12.000000000000
H 165.344626280000 138.918757920000 -1.911415780000 1.007825032230
H 137.079197700000 123.175047200000 6.369181210000 1.007825032230
H 138.602233390000 141.800329960000 -21.532932860000 1.007825032230
CL 138.201308960000 74.083528040000 25.759005770000 34.968852682000
P 76.471033340000 64.098497330000 32.374850570000 30.973761998420
F 89.741232190000 40.662860080000 77.221986170000 18.998403162730
F 121.862275540000 6.176572510000 51.007632930000 18.998403162730
F 111.075603770000 24.633993490000 15.679266570000 18.998403162730
C 93.036260440000 40.899682800000 52.052427160000 12.000000000000
C 108.290102700000 24.417187740000 40.841891890000 12.000000000000
C 69.892803020000 90.516447670000 54.247118310000 12.000000000000
H 62.868516990000 83.114512450000 72.270822020000 1.007825032230
C 94.493878320000 104.981635130000 58.364247540000 12.000000000000
H 91.372576310000 120.999407500000 70.881887500000 1.007825032230
H 108.948163720000 92.928457000000 66.702585590000 1.007825032230
H 101.465045470000 112.047220220000 40.142818090000 1.007825032230
C 50.493593660000 107.690143350000 41.459758470000 12.000000000000
H 57.235393320000 112.526811430000 22.516188760000 1.007825032230
H 32.076397080000 98.702996710000 39.792561670000 1.007825032230
H 48.179155750000 125.059690640000 52.253037190000 1.007825032230
C 45.734041670000 47.859491330000 27.598865720000 12.000000000000
H 34.900888140000 60.784989480000 15.546011520000 1.007825032230
C 31.600434140000 42.988251030000 52.271007910000 12.000000000000
H 42.932427630000 31.783960530000 65.280189940000 1.007825032230
H 26.126805610000 60.423113910000 61.679562700000 1.007825032230
H 14.455473350000 32.382844980000 48.196013230000 1.007825032230
C 50.149595370000 23.353214650000 12.978585240000 12.000000000000
H 32.135344980000 15.579721460000 6.819187930000 1.007825032230
H 61.625559660000 26.990232540000 -3.768865550000 1.007825032230
H 59.571031830000 9.316974260000 24.745143160000 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00004 B = 0.00001 C = 0.00001 [cm^-1]
Rotational constants: A = 1.29711 B = 0.17369 C = 0.16700 [MHz]
Nuclear repulsion = 440.927273122175052
Charge = 0
Multiplicity = 1
Electrons = 260
Nalpha = 130
Nbeta = 130
==> 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: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 420
Number of basis functions: 1038
Number of Cartesian functions: 1174
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 4
Number of ECP primitives: 14
Number of ECP core electrons: 28
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 7.0.0
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 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 = 1228443
Total Blocks = 11356
Max Points = 256
Max Functions = 41
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry PD line 4258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2, 29 entry CL line 986 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3, 30 entry P line 820 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4-6, 31-33 entry F line 378 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 7-9, 11, 15, 19, 21, 25, 34-36, 38, 42, 46, 48, 52 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 10, 12-14, 16-18, 20, 22-24, 26-28, 37, 39-41, 43-45, 47, 49-51, 53-55 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 1.133 GiB; user supplied 96.859 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 14
Memory [MiB]: 99183
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 97.2667
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 919
Number of basis functions: 2933
Number of Cartesian functions: 3546
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 0.641 [GiB].
Minimum eigenvalue in the overlap matrix is 2.1713199938E-02.
Reciprocal condition number of the overlap matrix is 6.8587442074E-03.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 1038 1038
-------------------------
Total 1038 1038
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2939.70010280883935 -2.93970e+03 0.00000e+00
@DF-RKS iter 1: -2870.35541480806569 6.93447e+01 5.65600e-03 DIIS/ADIIS
@DF-RKS iter 2: -1955.35277812892946 9.15003e+02 9.94959e-03 DIIS/ADIIS
@DF-RKS iter 3: -2808.24800053347053 -8.52895e+02 6.46765e-03 DIIS/ADIIS
@DF-RKS iter 4: -2862.67698518096904 -5.44290e+01 5.29679e-03 DIIS/ADIIS
@DF-RKS iter 5: -2794.98388909427013 6.76931e+01 7.04188e-03 DIIS/ADIIS
@DF-RKS iter 6: -2863.20533281111921 -6.82214e+01 5.40805e-03 DIIS/ADIIS
@DF-RKS iter 7: -2723.12952298390064 1.40076e+02 9.33346e-03 DIIS/ADIIS
@DF-RKS iter 8: -2796.29366856629531 -7.31641e+01 6.65128e-03 DIIS/ADIIS
@DF-RKS iter 9: -2696.71030543110464 9.95834e+01 9.67423e-03 DIIS/ADIIS
@DF-RKS iter 10: -2780.07626962886206 -8.33660e+01 7.62094e-03 DIIS/ADIIS
@DF-RKS iter 11: -2803.61375643395513 -2.35375e+01 7.09500e-03 DIIS/ADIIS
@DF-RKS iter 12: -2723.87926364875329 7.97345e+01 9.70987e-03 DIIS/ADIIS
@DF-RKS iter 13: -2692.37725000233922 3.15020e+01 1.05995e-02 DIIS/ADIIS
@DF-RKS iter 14: -2636.73410477735297 5.56431e+01 1.16854e-02 DIIS/ADIIS
@DF-RKS iter 15: -2697.60924869336850 -6.08751e+01 1.28177e-02 DIIS/ADIIS
@DF-RKS iter 16: -2816.03013150337256 -1.18421e+02 8.53591e-03 DIIS/ADIIS
@DF-RKS iter 17: -2694.56643601809310 1.21464e+02 1.15358e-02 DIIS/ADIIS
@DF-RKS iter 18: -2822.46046265765017 -1.27894e+02 8.03387e-03 DIIS/ADIIS
@DF-RKS iter 19: -2851.87448435982287 -2.94140e+01 5.82769e-03 DIIS/ADIIS
@DF-RKS iter 20: -2716.15614482281717 1.35718e+02 9.11737e-03 DIIS/ADIIS
@DF-RKS iter 21: -2881.36650721662954 -1.65210e+02 5.08485e-03 DIIS/ADIIS
@DF-RKS iter 22: -2641.09147498210632 2.40275e+02 1.23909e-02 DIIS/ADIIS
@DF-RKS iter 23: -2686.79418094127323 -4.57027e+01 1.04318e-02 DIIS/ADIIS
@DF-RKS iter 24: -2716.83560396233679 -3.00414e+01 9.68348e-03 DIIS/ADIIS
@DF-RKS iter 25: -2725.01094454631357 -8.17534e+00 9.72350e-03 DIIS/ADIIS
@DF-RKS iter 26: -2751.77227671772835 -2.67613e+01 8.90034e-03 DIIS/ADIIS
@DF-RKS iter 27: -2776.91148178251024 -2.51392e+01 8.42156e-03 DIIS/ADIIS
@DF-RKS iter 28: -2768.13280881725177 8.77867e+00 8.49921e-03 DIIS/ADIIS
@DF-RKS iter 29: -2705.68844114859530 6.24444e+01 8.84594e-03 DIIS/ADIIS
@DF-RKS iter 30: -2676.01617783466509 2.96723e+01 1.09963e-02 DIIS/ADIIS
@DF-RKS iter 31: -2825.02468869495988 -1.49009e+02 6.39895e-03 DIIS/ADIIS
@DF-RKS iter 32: -2206.73889270102381 6.18286e+02 2.03569e-02 DIIS/ADIIS
@DF-RKS iter 33: -2649.52164823838302 -4.42783e+02 1.14248e-02 DIIS/ADIIS
@DF-RKS iter 34: -2740.01484387902747 -9.04932e+01 8.86446e-03 DIIS/ADIIS
@DF-RKS iter 35: -2794.76135502504303 -5.47465e+01 7.90740e-03 DIIS/ADIIS
@DF-RKS iter 36: -2893.59319556918354 -9.88318e+01 4.70650e-03 DIIS/ADIIS
@DF-RKS iter 37: -2736.55362626357191 1.57040e+02 8.77232e-03 DIIS/ADIIS
@DF-RKS iter 38: -2811.92565238746329 -7.53720e+01 7.54366e-03 DIIS/ADIIS
@DF-RKS iter 39: -2842.45824082913623 -3.05326e+01 6.26411e-03 DIIS/ADIIS
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@DF-RKS iter 436: -2868.11462551830573 -3.32700e+01 6.06496e-03 DIIS/ADIIS
@DF-RKS iter 437: -2838.34546047213644 2.97692e+01 6.73066e-03 DIIS/ADIIS
@DF-RKS iter 438: -2843.52527757698863 -5.17982e+00 6.60813e-03 DIIS/ADIIS
@DF-RKS iter 439: -2831.58625924677153 1.19390e+01 7.03802e-03 DIIS/ADIIS
@DF-RKS iter 440: -2842.85038893379897 -1.12641e+01 6.80929e-03 DIIS/ADIIS
@DF-RKS iter 441: -2834.78624003842924 8.06415e+00 6.98776e-03 DIIS/ADIIS
@DF-RKS iter 442: -2852.54593802102727 -1.77597e+01 6.27696e-03 DIIS/ADIIS
@DF-RKS iter 443: -2712.63570139259446 1.39910e+02 1.05455e-02 DIIS/ADIIS
@DF-RKS iter 444: -2751.44229230834526 -3.88066e+01 9.49214e-03 DIIS/ADIIS
@DF-RKS iter 445: -2456.08239748780034 2.95360e+02 1.36267e-02 DIIS/ADIIS
@DF-RKS iter 446: -2800.80884935050290 -3.44726e+02 7.63184e-03 DIIS/ADIIS
@DF-RKS iter 447: -2520.24384025568179 2.80565e+02 1.42535e-02 DIIS/ADIIS
@DF-RKS iter 448: -2701.83564314130263 -1.81592e+02 1.02244e-02 DIIS/ADIIS
@DF-RKS iter 449: -2758.09474847189995 -5.62591e+01 8.13865e-03 DIIS/ADIIS
@DF-RKS iter 450: -2834.20629362015552 -7.61115e+01 7.25195e-03 DIIS/ADIIS
@DF-RKS iter 451: -2846.59102186282598 -1.23847e+01 5.47498e-03 DIIS/ADIIS
@DF-RKS iter 452: -2820.02744100794007 2.65636e+01 7.14295e-03 DIIS/ADIIS
@DF-RKS iter 453: -2665.06729390488999 1.54960e+02 1.03211e-02 DIIS/ADIIS
@DF-RKS iter 454: -2783.89537917951247 -1.18828e+02 7.77033e-03 DIIS/ADIIS
@DF-RKS iter 455: -2793.78771181751608 -9.89233e+00 7.62493e-03 DIIS/ADIIS
@DF-RKS iter 456: -2834.13774149194296 -4.03500e+01 6.60688e-03 DIIS/ADIIS
@DF-RKS iter 457: -2824.25244440054348 9.88530e+00 6.94662e-03 DIIS/ADIIS
@DF-RKS iter 458: -2827.69917959339091 -3.44674e+00 6.70075e-03 DIIS/ADIIS
@DF-RKS iter 459: -2835.90209907065309 -8.20292e+00 6.78062e-03 DIIS/ADIIS
@DF-RKS iter 460: -2763.53352263167289 7.23686e+01 8.77235e-03 DIIS/ADIIS
@DF-RKS iter 461: -2778.07767053237831 -1.45441e+01 8.32633e-03 DIIS/ADIIS
@DF-RKS iter 462: -2443.50021488141647 3.34577e+02 1.52446e-02 DIIS/ADIIS
@DF-RKS iter 463: -2664.73493698637640 -2.21235e+02 1.02098e-02 DIIS/ADIIS
@DF-RKS iter 464: -2828.94231164498160 -1.64207e+02 6.44821e-03 DIIS/ADIIS
@DF-RKS iter 465: -2785.16584425317706 4.37765e+01 8.19108e-03 DIIS/ADIIS
@DF-RKS iter 466: -2881.23858006433147 -9.60727e+01 4.86616e-03 DIIS/ADIIS
@DF-RKS iter 467: -2802.60446124628879 7.86341e+01 6.88981e-03 DIIS/ADIIS
@DF-RKS iter 468: -2857.34809660717065 -5.47436e+01 5.94774e-03 DIIS/ADIIS
@DF-RKS iter 469: -2857.78509997625815 -4.37003e-01 5.48776e-03 DIIS/ADIIS
@DF-RKS iter 470: -2829.86997953523860 2.79151e+01 6.62092e-03 DIIS/ADIIS
@DF-RKS iter 471: -2857.11101222663228 -2.72410e+01 5.59215e-03 DIIS/ADIIS
@DF-RKS iter 472: -2863.21391677605834 -6.10290e+00 6.27483e-03 DIIS/ADIIS
@DF-RKS iter 473: -2838.01213274861493 2.52018e+01 6.08801e-03 DIIS/ADIIS
@DF-RKS iter 474: -2855.50659840166827 -1.74945e+01 6.18717e-03 DIIS/ADIIS
@DF-RKS iter 475: -2833.86538919540135 2.16412e+01 6.41276e-03 DIIS/ADIIS
@DF-RKS iter 476: -2803.61157873097454 3.02538e+01 8.00519e-03 DIIS/ADIIS
@DF-RKS iter 477: -2837.41621693709021 -3.38046e+01 6.98686e-03 DIIS/ADIIS
@DF-RKS iter 478: -2843.79191523846157 -6.37570e+00 6.87827e-03 DIIS/ADIIS
@DF-RKS iter 479: -2821.48846390497965 2.23035e+01 7.39317e-03 DIIS/ADIIS
@DF-RKS iter 480: -2621.02460036407365 2.00464e+02 1.11434e-02 DIIS/ADIIS
@DF-RKS iter 481: -2764.93123718229936 -1.43907e+02 8.41994e-03 DIIS/ADIIS
@DF-RKS iter 482: -2674.11643282853311 9.08148e+01 1.23680e-02 DIIS/ADIIS
@DF-RKS iter 483: -2836.61086519947730 -1.62494e+02 6.95318e-03 DIIS/ADIIS
@DF-RKS iter 484: -2730.46655062199807 1.06144e+02 8.74054e-03 DIIS/ADIIS
@DF-RKS iter 485: -2810.41461475516962 -7.99481e+01 6.96227e-03 DIIS/ADIIS
@DF-RKS iter 486: -2792.87891205289498 1.75357e+01 7.47624e-03 DIIS/ADIIS
@DF-RKS iter 487: -2765.03986432666443 2.78390e+01 9.75324e-03 DIIS/ADIIS
@DF-RKS iter 488: -2888.94434641745920 -1.23904e+02 4.77171e-03 DIIS/ADIIS
@DF-RKS iter 489: -2812.06030164863751 7.68840e+01 6.85275e-03 DIIS/ADIIS
@DF-RKS iter 490: -2798.28471216551316 1.37756e+01 7.77572e-03 DIIS/ADIIS
@DF-RKS iter 491: -2877.23800004070790 -7.89533e+01 4.71811e-03 DIIS/ADIIS
@DF-RKS iter 492: -2801.11067903473668 7.61273e+01 7.80727e-03 DIIS/ADIIS
@DF-RKS iter 493: -2833.85074661356248 -3.27401e+01 6.152
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.56.0 |
| openff.toolkit | 0.17.0 |
| basis_set_exchange | 0.11 |
| qcelemental | 0.28.0 |
| rdkit | 2025.03.6 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 100311 | 45 | 200660 | 5977 | 0 | 0 | 0 |
ResultRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 14 September 2025 12:59PM
Process ID: 6539
Host: openff-jac-qca-psi4-pr490-400-59d65bd7bb-hwphg
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 40.0 GiB
Threads: 7
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': '146777397',
'keywords': {'function_kwargs': {'properties': ['dipole_polarizabilities']},
'maxiter': 500,
'reference': 'uhf',
'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices', 'lowdin_charges',
'mulliken_charges']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'comment': 'Molecule coordinates taken from tmQM and SMILES from tmos',
'extras': {'molecular_weight': 325.89668000000023},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [1.06653955, 5.18843114, 2.42262544, 4.08557245, 4.59918596, -0.37360311, 0.76861272,
1.6392273, 3.38013552, 1.5903784, 8.86356313, 2.87803324, 1.9277789, -0.19196316, 1.98106107,
3.26020161, 10.19983704, 1.45282288, 3.16075403, 0.33305378, -0.37018026, 5.34266556,
2.28411355, 0.00159639, 4.33272039, 9.12669674, -0.82051959, 5.82090689, 6.68974131,
-0.40245721, -0.33237614, 0.46839071, 5.31483673, 0.08444781, -2.11819184, 5.19117968,
1.46034241, -2.49096724, 2.99943221, -1.82126339, 1.83622933, 7.22129884, 2.50095287,
-4.92649339, 2.18289205, 0.57510202, 10.36905907, 4.55462595, 1.54351694, 12.78909022,
4.24075217, 3.17213995, 12.63806958, 2.14693585, -1.22044041, 9.48525432, 6.50788161,
4.66318763, 14.60010007, 0.73870246, -0.61629665, -3.45511678, 6.50093727, 1.07619432,
14.42454765, 5.30324129, 3.7973477, -1.47898113, -1.08074962, 1.79675042, 1.09546993,
-1.7633048, 6.70198136, 1.9661684, -1.48632722, 6.20506179, 2.22547637, 1.86351331,
2.7976492, 8.85156904, -2.14701928, 5.64739886, 10.52385123, -1.56598479, 6.9188915,
6.66554123, 1.32816277, 7.2101498, 6.54241048, -1.87497364, -2.65743576, 0.67393059,
8.6829475, -0.54862402, 3.28163161, 8.09997141, -3.33565828, 2.91295326, 6.17107569,
1.65472217, -6.38640525, 3.27529702, 2.02281634, -5.27392423, 0.16812036, 4.50309608,
-4.99808576, 2.43847596, -0.34423893, 9.41321023, 8.39909917, -2.78349626, 10.85126754,
6.65751063, -1.96580014, 7.63193535, 6.04567822, 4.32363842, 16.40881208, 1.71178794,
6.6370053, 14.15759928, 0.79444947, 3.93227134, 14.75233862, -1.21768056],
'id': 130387928,
'identifiers': {'molecular_formula': 'C14CuH22N4O',
'molecule_hash': '50b95a16e8358cf8bd792fac260531b5c302fd26',
'smiles': '[H][C]1=[C]([C]([H])([H])[H])[N]2[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[C]([H])([H])[N]3[C]([C]([H])([H])[H])=[C]([H])[C]([C]([H])([H])[H])=[N]3->[Cu+]<-[N]2=[C]1[C]([H])([H])[H]'},
'molecular_charge': 1.0,
'molecular_multiplicity': 5,
'name': 'CAHFOG_sm1',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.29.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['Cu', 'O', 'N', 'N', 'N', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C',
'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.29.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpcaj6gm3n_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-jac-qca-psi4-pr490-400-59d65bd7bb-hwphg
*** at Sun Sep 14 12:59:48 2025
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1 entry CU line 1137 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2 entry O line 189 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3-6 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 7-20 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 21-42 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
UKS Reference
7 Threads, 40960 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 1, multiplicity = 5:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
CU 1.066539550000 5.188431140000 2.422625440000 62.929597720000
O 4.085572450000 4.599185960000 -0.373603110000 15.994914619570
N 0.768612720000 1.639227300000 3.380135520000 14.003074004430
N 1.590378400000 8.863563130000 2.878033240000 14.003074004430
N 1.927778900000 -0.191963160000 1.981061070000 14.003074004430
N 3.260201610000 10.199837040000 1.452822880000 14.003074004430
C 3.160754030000 0.333053780000 -0.370180260000 12.000000000000
C 5.342665560000 2.284113550000 0.001596390000 12.000000000000
C 4.332720390000 9.126696740000 -0.820519590000 12.000000000000
C 5.820906890000 6.689741310000 -0.402457210000 12.000000000000
C -0.332376140000 0.468390710000 5.314836730000 12.000000000000
C 0.084447810000 -2.118191840000 5.191179680000 12.000000000000
C 1.460342410000 -2.490967240000 2.999432210000 12.000000000000
C -1.821263390000 1.836229330000 7.221298840000 12.000000000000
C 2.500952870000 -4.926493390000 2.182892050000 12.000000000000
C 0.575102020000 10.369059070000 4.554625950000 12.000000000000
C 1.543516940000 12.789090220000 4.240752170000 12.000000000000
C 3.172139950000 12.638069580000 2.146935850000 12.000000000000
C -1.220440410000 9.485254320000 6.507881610000 12.000000000000
C 4.663187630000 14.600100070000 0.738702460000 12.000000000000
H -0.616296650000 -3.455116780000 6.500937270000 1.007825032230
H 1.076194320000 14.424547650000 5.303241290000 1.007825032230
H 3.797347700000 -1.478981130000 -1.080749620000 1.007825032230
H 1.796750420000 1.095469930000 -1.763304800000 1.007825032230
H 6.701981360000 1.966168400000 -1.486327220000 1.007825032230
H 6.205061790000 2.225476370000 1.863513310000 1.007825032230
H 2.797649200000 8.851569040000 -2.147019280000 1.007825032230
H 5.647398860000 10.523851230000 -1.565984790000 1.007825032230
H 6.918891500000 6.665541230000 1.328162770000 1.007825032230
H 7.210149800000 6.542410480000 -1.874973640000 1.007825032230
H -2.657435760000 0.673930590000 8.682947500000 1.007825032230
H -0.548624020000 3.281631610000 8.099971410000 1.007825032230
H -3.335658280000 2.912953260000 6.171075690000 1.007825032230
H 1.654722170000 -6.386405250000 3.275297020000 1.007825032230
H 2.022816340000 -5.273924230000 0.168120360000 1.007825032230
H 4.503096080000 -4.998085760000 2.438475960000 1.007825032230
H -0.344238930000 9.413210230000 8.399099170000 1.007825032230
H -2.783496260000 10.851267540000 6.657510630000 1.007825032230
H -1.965800140000 7.631935350000 6.045678220000 1.007825032230
H 4.323638420000 16.408812080000 1.711787940000 1.007825032230
H 6.637005300000 14.157599280000 0.794449470000 1.007825032230
H 3.932271340000 14.752338620000 -1.217680560000 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.01377 B = 0.00296 C = 0.00272 [cm^-1]
Rotational constants: A = 412.74256 B = 88.78388 C = 81.69012 [MHz]
Nuclear repulsion = 2131.954973821005751
Charge = 1
Multiplicity = 5
Electrons = 170
Nalpha = 87
Nbeta = 83
==> 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: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 312
Number of basis functions: 766
Number of Cartesian functions: 868
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 7.0.0
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 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 = 865037
Total Blocks = 6122
Max Points = 256
Max Functions = 593
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry CU line 2356 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2 entry O line 318 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3-6 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 7-20 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 21-42 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 6.791 GiB; user supplied 22.020 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 7
Memory [MiB]: 22548
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 28.4016
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 665
Number of basis functions: 2095
Number of Cartesian functions: 2528
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 7.980 [GiB].
Minimum eigenvalue in the overlap matrix is 5.4837960228E-05.
Reciprocal condition number of the overlap matrix is 5.1926240751E-06.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 766 766
-------------------------
Total 766 766
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-UKS iter SAD: -2479.99639393309690 -2.48000e+03 0.00000e+00
@DF-UKS iter 1: -2476.00247332982644 3.99392e+00 6.40192e-03 ADIIS/DIIS
@DF-UKS iter 2: -2420.66200784234343 5.53405e+01 1.41093e-02 ADIIS/DIIS
@DF-UKS iter 3: -2468.21122584156137 -4.75492e+01 5.93360e-03 ADIIS/DIIS
@DF-UKS iter 4: -2479.11449363068732 -1.09033e+01 2.58084e-03 ADIIS/DIIS
@DF-UKS iter 5: -2453.93814465646938 2.51763e+01 1.05337e-02 ADIIS/DIIS
@DF-UKS iter 6: -2479.31011563481070 -2.53720e+01 2.56542e-03 ADIIS/DIIS
@DF-UKS iter 7: -2479.70682031642127 -3.96705e-01 2.72359e-03 ADIIS/DIIS
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@DF-UKS iter 404: -2481.55701326926192 -6.68884e-03 2.87981e-04 ADIIS/DIIS
@DF-UKS iter 405: -2481.55765844520101 -6.45176e-04 2.11418e-04 ADIIS/DIIS
@DF-UKS iter 406: -2481.56197553167976 -4.31709e-03 3.15029e-04 ADIIS/DIIS
@DF-UKS iter 407: -2481.55849716419107 3.47837e-03 3.42519e-04 ADIIS/DIIS
@DF-UKS iter 408: -2481.56271526684850 -4.21810e-03 2.12589e-04 ADIIS/DIIS
@DF-UKS iter 409: -2481.55999400226938 2.72126e-03 2.03653e-04 ADIIS/DIIS
@DF-UKS iter 410: -2481.55716462259124 2.82938e-03 3.44893e-04 ADIIS/DIIS
@DF-UKS iter 411: -2481.56230748100825 -5.14286e-03 2.07399e-04 ADIIS/DIIS
@DF-UKS iter 412: -2481.56619714912040 -3.88967e-03 1.75768e-04 ADIIS/DIIS
@DF-UKS iter 413: -2481.56740113774822 -1.20399e-03 1.67915e-04 ADIIS/DIIS
@DF-UKS iter 414: -2481.56508314490929 2.31799e-03 1.82694e-04 ADIIS/DIIS
@DF-UKS iter 415: -2481.55298050699821 1.21026e-02 3.41757e-04 ADIIS/DIIS
@DF-UKS iter 416: -2481.55821169919500 -5.23119e-03 3.38072e-04 ADIIS/DIIS
@DF-UKS iter 417: -2481.55504030540033 3.17139e-03 3.52046e-04 ADIIS/DIIS
@DF-UKS iter 418: -2481.55493004774871 1.10258e-04 3.36927e-04 ADIIS/DIIS
@DF-UKS iter 419: -2481.43657819563259 1.18352e-01 5.43737e-04 ADIIS/DIIS
@DF-UKS iter 420: -2481.51392300183034 -7.73448e-02 3.81987e-04 ADIIS/DIIS
@DF-UKS iter 421: -2481.50005236390462 1.38706e-02 4.27807e-04 ADIIS/DIIS
@DF-UKS iter 422: -2481.49028226627388 9.77010e-03 7.02297e-04 ADIIS/DIIS
@DF-UKS iter 423: -2481.55132569726493 -6.10434e-02 3.91699e-04 ADIIS/DIIS
@DF-UKS iter 424: -2481.56622230872881 -1.48966e-02 2.30238e-04 ADIIS/DIIS
@DF-UKS iter 425: -2481.42143793553123 1.44784e-01 5.86305e-04 ADIIS/DIIS
@DF-UKS iter 426: -2481.56299793230028 -1.41560e-01 2.13562e-04 ADIIS/DIIS
@DF-UKS iter 427: -2481.55050243158303 1.24955e-02 2.39681e-04 ADIIS/DIIS
@DF-UKS iter 428: -2481.56259577212631 -1.20933e-02 2.21607e-04 ADIIS/DIIS
@DF-UKS iter 429: -2481.54331297690942 1.92828e-02 3.56155e-04 ADIIS/DIIS
@DF-UKS iter 430: -2481.55356047898704 -1.02475e-02 3.34990e-04 ADIIS/DIIS
@DF-UKS iter 431: -2481.57164227752128 -1.80818e-02 1.53198e-04 ADIIS/DIIS
@DF-UKS iter 432: -2481.56108891786516 1.05534e-02 3.09165e-04 ADIIS/DIIS
@DF-UKS iter 433: -2481.56065362801564 4.35290e-04 2.15467e-04 ADIIS/DIIS
@DF-UKS iter 434: -2481.56423572022595 -3.58209e-03 2.46484e-04 ADIIS/DIIS
@DF-UKS iter 435: -2481.56523244284426 -9.96723e-04 1.87127e-04 ADIIS/DIIS
@DF-UKS iter 436: -2481.55749936381017 7.73308e-03 3.34456e-04 ADIIS/DIIS
@DF-UKS iter 437: -2481.55797344493703 -4.74081e-04 3.56710e-04 ADIIS/DIIS
@DF-UKS iter 438: -2481.56219536912886 -4.22192e-03 2.72876e-04 ADIIS/DIIS
@DF-UKS iter 439: -2481.56088340518772 1.31196e-03 2.27220e-04 ADIIS/DIIS
@DF-UKS iter 440: -2481.56304707696700 -2.16367e-03 2.47212e-04 ADIIS/DIIS
@DF-UKS iter 441: -2481.56819283046480 -5.14575e-03 1.89912e-04 ADIIS/DIIS
@DF-UKS iter 442: -2481.57258512787394 -4.39230e-03 1.88697e-04 ADIIS/DIIS
@DF-UKS iter 443: -2481.55777816814816 1.48070e-02 2.40960e-04 ADIIS/DIIS
@DF-UKS iter 444: -2481.56000517370603 -2.22701e-03 2.51603e-04 ADIIS/DIIS
@DF-UKS iter 445: -2481.56406680559212 -4.06163e-03 1.92861e-04 ADIIS/DIIS
@DF-UKS iter 446: -2481.56490252069307 -8.35715e-04 1.85593e-04 ADIIS/DIIS
@DF-UKS iter 447: -2481.56439570462089 5.06816e-04 2.12991e-04 ADIIS/DIIS
@DF-UKS iter 448: -2481.55594882472633 8.44688e-03 2.26722e-04 ADIIS/DIIS
@DF-UKS iter 449: -2481.56675358783878 -1.08048e-02 2.26050e-04 ADIIS/DIIS
@DF-UKS iter 450: -2481.55852983990917 8.22375e-03 2.93278e-04 ADIIS/DIIS
@DF-UKS iter 451: -2481.55988580364010 -1.35596e-03 2.85243e-04 ADIIS/DIIS
@DF-UKS iter 452: -2481.56820410012097 -8.31830e-03 1.96975e-04 ADIIS/DIIS
@DF-UKS iter 453: -2481.55000128809115 1.82028e-02 3.55784e-04 ADIIS/DIIS
@DF-UKS iter 454: -2481.56781507630967 -1.78138e-02 1.94641e-04 ADIIS/DIIS
@DF-UKS iter 455: -2481.56194741522722 5.86766e-03 2.92897e-04 ADIIS/DIIS
@DF-UKS iter 456: -2481.56442519354641 -2.47778e-03 2.11713e-04 ADIIS/DIIS
@DF-UKS iter 457: -2481.56961567540520 -5.19048e-03 1.97423e-04 ADIIS/DIIS
@DF-UKS iter 458: -2481.56625482252730 3.36085e-03 1.73022e-04 ADIIS/DIIS
@DF-UKS iter 459: -2481.56369405472469 2.56077e-03 2.36240e-04 ADIIS/DIIS
@DF-UKS iter 460: -2481.55421190479956 9.48215e-03 3.81219e-04 ADIIS/DIIS
@DF-UKS iter 461: -2481.55755951395031 -3.34761e-03 3.59210e-04 ADIIS/DIIS
@DF-UKS iter 462: -2481.56484998213682 -7.29047e-03 3.00313e-04 ADIIS/DIIS
@DF-UKS iter 463: -2481.55510460341293 9.74538e-03 3.61322e-04 ADIIS/DIIS
@DF-UKS iter 464: -2481.56617370442109 -1.10691e-02 2.91205e-04 ADIIS/DIIS
@DF-UKS iter 465: -2481.55438072892093 1.17930e-02 2.49843e-04 ADIIS/DIIS
@DF-UKS iter 466: -2481.55148287604152 2.89785e-03 2.88158e-04 ADIIS/DIIS
@DF-UKS iter 467: -2481.55249207283941 -1.00920e-03 2.75327e-04 ADIIS/DIIS
@DF-UKS iter 468: -2481.54468012528832 7.81195e-03 3.74587e-04 ADIIS/DIIS
@DF-UKS iter 469: -2481.55348139229318 -8.80127e-03 3.61430e-04 ADIIS/DIIS
@DF-UKS iter 470: -2481.55533460938022 -1.85322e-03 3.53936e-04 ADIIS/DIIS
@DF-UKS iter 471: -2481.56588300563408 -1.05484e-02 2.55799e-04 ADIIS/DIIS
@DF-UKS iter 472: -2481.56510928019679 7.73725e-04 1.83599e-04 ADIIS/DIIS
@DF-UKS iter 473: -2481.55204346684832 1.30658e-02 3.43665e-04 ADIIS/DIIS
@DF-UKS iter 474: -2481.54581341963831 6.23005e-03 2.71117e-04 ADIIS/DIIS
@DF-UKS iter 475: -2481.53547538923385 1.03380e-02 3.25804e-04 ADIIS/DIIS
@DF-UKS iter 476: -2481.56070250980156 -2.52271e-02 3.06605e-04 ADIIS/DIIS
@DF-UKS iter 477: -2481.56849906278558 -7.79655e-03 2.31712e-04 ADIIS/DIIS
@DF-UKS iter 478: -2481.56719968198286 1.29938e-03 2.38128e-04 ADIIS/DIIS
@DF-UKS iter 479: -2481.56025944416524 6.94024e-03 3.36911e-04 ADIIS/DIIS
@DF-UKS iter 480: -2481.56160086255477 -1.34142e-03 2.95838e-04 ADIIS/DIIS
@DF-UKS iter 481: -2481.56476754588903 -3.16668e-03 2.91053e-04 ADIIS/DIIS
@DF-UKS iter 482: -2481.53782738463360 2.69402e-02 4.71645e-04 ADIIS/DIIS
@DF-UKS iter 483: -2481.56014349853831 -2.23161e-02 2.54151e-04 ADIIS/DIIS
@DF-UKS iter 484: -2481.55613851019461 4.00499e-03 2.25066e-04 ADIIS/DIIS
@DF-UKS iter 485: -2481.56443948903689 -8.30098e-03 1.80827e-04 ADIIS/DIIS
@DF-UKS iter 486: -2481.56701235193759 -2.57286e-03 2.71450e-04 ADIIS/DIIS
@DF-UKS iter 487: -2481.55406573270511 1.29466e-02 3.57079e-04 ADIIS/DIIS
@DF-UKS iter 488: -2481.55878249317448 -4.71676e-03 3.06102e-04 ADIIS/DIIS
@DF-UKS iter 489: -2481.56954427400251 -1.07618e-02 1.97407e-04 ADIIS/DIIS
@DF-UKS iter 490: -2481.56571092066997 3.83335e-03 1.82318e-04 ADIIS/DIIS
@DF-UKS iter 491: -2481.55327383596659 1.24371e-02 3.71910e-04 ADIIS/DIIS
@DF-UKS iter 492: -2481.56045589993846 -7.18206e-03 3.27875e-04 ADIIS/DIIS
@DF-UKS iter 493: -2481.56175441947425 -1.29852e-03 3.14406e-04 ADIIS/DIIS
@DF-UKS iter 494: -2481.56701102386978 -5.25660e-03 2.25586e-04 ADIIS/DIIS
@DF-UKS iter 495: -2481.55811648818326 8.89454e-03 2.38761e-04 ADIIS/DIIS
@DF-UKS iter 496: -2481.56271020855593 -4.59372e-03 2.90500e-04 ADIIS/DIIS
@DF-UKS iter 497: -2481.56453969262520 -1.82948e-03 2.68107e-04 ADIIS/DIIS
@DF-UKS iter 498: -2481.56486085233701 -3.21160e-04 2.35857e-04 ADIIS/DIIS
@DF-UKS iter 499: -2481.56291278939079 1.94806e-03 2.82921e-04 ADIIS/DIIS
@DF-UKS iter 500: -2481.56107079698950 1.84199e-03 3.20136e-04 ADIIS/DIIS
PsiException: Could not converge SCF iterations in 500 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 500 iterations.
ids :
{146777397}
-------------------------------------
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M.
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.56.0 |
| openff.toolkit | 0.17.0 |
| basis_set_exchange | 0.11 |
| qcelemental | 0.28.0 |
| rdkit | 2025.03.6 |
Lifecycle - Error Cycling Report
All errored tasks will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| BP86/def2-TZVP | 100311 | 0 | 206668 | 14 | 0 | 0 | 0 |
ResultRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Monday, 15 September 2025 12:57PM
Process ID: 66
Host: openff-jac-qca-psi4-pr490-large-6c6c479d79-qzfhn
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 130.0 GiB
Threads: 14
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': '146776006',
'keywords': {'function_kwargs': {'properties': ['dipole_polarizabilities']},
'maxiter': 500,
'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices', 'lowdin_charges',
'mulliken_charges']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'comment': 'Molecule coordinates taken from tmQM and SMILES from tmos',
'extras': {'molecular_weight': 437.33590100000043},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [17.48897056, 2.55964209, 42.70894827, -14.66128931, -21.03289968, 59.95470404, 20.70580856,
26.8963147, 77.71967153, 41.48261679, -14.78133465, 13.65957402, 45.75983265, 11.65500252,
13.00073678, 24.40176152, 23.31692969, -0.81603676, 6.2165899, 5.09995753, -4.00534875,
15.64803429, -18.39409008, 7.44695853, 59.55228729, -35.21027598, 21.60637803, 70.9782595,
24.36164264, 15.54492227, 25.17417087, 49.1076785, -12.39928843, -18.68177756, 6.96928558,
-17.22146071, 2.79737236, -43.39321226, 3.99907271, -11.821212, 35.41432648, 87.99596045,
35.36861846, 8.27672588, 103.80390921, 40.98452541, 55.9467793, 75.91367373, -26.63492381,
44.30786374, 64.81990574, -14.0832373, 53.66784297, 110.12868637, 16.51902759, -9.33015873,
116.62029546, 56.45755321, -7.20324482, 91.45171362, 45.68456216, 71.2009093, 99.91112374,
30.79029129, 72.87618895, 54.85608656, 76.59879973, -27.19366544, 29.88386669, 65.01121701,
-46.3538944, 5.10420527, 50.87440249, -48.04999986, 35.26787356, 68.88118881, 43.89224359,
21.63733569, 82.95074794, 14.57188058, 29.12414826, 80.61437277, 24.40232782, -2.72841902,
34.34942726, 47.87982377, -30.86208223, 35.97322681, 62.31045435, -0.93971956, 6.23994243,
56.67706782, -15.08699834, -19.57022881, -6.64384144, -32.68071577, -21.43824435,
25.79635867, -24.95929942, -34.13295901, 2.79363322, -4.21096184, 10.37306932, -57.46556724,
16.97223088, 5.64607267, -50.12495926, -15.32198631, -17.43058453, -41.64977612, 7.36205635,
-19.71845051, 17.06689277, 93.5442566, 43.49273064, 21.06372838, 117.91216906, 59.21085873,
48.09389428, 69.73274035, -22.4699089, 31.97321154, 48.56167669, -21.85484524, 63.67397993,
59.91380736, -46.82947651, 43.27422207, 68.53452012, -10.02896355, 72.96790494, 104.37960615,
-1.29199589, 48.47581953, 125.36055511, -33.32835702, 53.24306157, 117.39209935, 6.01746127,
-19.98632456, 102.49885594, 26.52682411, -22.68308874, 128.64887559, 3.19516003, 1.0523605,
128.29034888, 70.55563599, 5.05218091, 82.72431913, 48.18406935, -19.51392085, 76.83848555,
65.91527086, -19.01150119, 105.41744607, 49.80586527, 59.18609488, 116.03610769, 61.8630918,
83.60705544, 97.0308117, 29.52777611, 82.97918818, 104.47775705, 15.76057192, 85.03086913,
61.89687121, 23.18045462, 61.32635516, 39.51373641, 45.6875437, 84.99688619, 47.43779896],
'id': 130386576,
'identifiers': {'molecular_formula': 'C19ClH36PPd',
'molecule_hash': '0e3d40cbad0287f3668d074a5daafe5da8855979'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'BUSHEC_sm1',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.29.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['Pd', 'Cl', 'P', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C',
'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.29.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp5htnt67o_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-jac-qca-psi4-pr490-large-6c6c479d79-qzfhn
*** at Mon Sep 15 12:57:35 2025
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1 entry PD line 1904 (ECP: line 3258) file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 2 entry CL line 534 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3 entry P line 450 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4-22 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 23-58 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
!!! WARNING: ECP capability is in beta. Please check occupations closely. !!!
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
14 Threads, 133120 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
PD 17.488970560000 2.559642090000 42.708948270000 105.903480400000
CL -14.661289310000 -21.032899680000 59.954704040000 34.968852682000
P 20.705808560000 26.896314700000 77.719671530000 30.973761998420
C 41.482616790000 -14.781334650000 13.659574020000 12.000000000000
C 45.759832650000 11.655002520000 13.000736780000 12.000000000000
C 24.401761520000 23.316929690000 -0.816036760000 12.000000000000
C 6.216589900000 5.099957530000 -4.005348750000 12.000000000000
C 15.648034290000 -18.394090080000 7.446958530000 12.000000000000
C 59.552287290000 -35.210275980000 21.606378030000 12.000000000000
C 70.978259500000 24.361642640000 15.544922270000 12.000000000000
C 25.174170870000 49.107678500000 -12.399288430000 12.000000000000
C -18.681777560000 6.969285580000 -17.221460710000 12.000000000000
C 2.797372360000 -43.393212260000 3.999072710000 12.000000000000
C -11.821212000000 35.414326480000 87.995960450000 12.000000000000
C 35.368618460000 8.276725880000 103.803909210000 12.000000000000
C 40.984525410000 55.946779300000 75.913673730000 12.000000000000
C -26.634923810000 44.307863740000 64.819905740000 12.000000000000
C -14.083237300000 53.667842970000 110.128686370000 12.000000000000
C 16.519027590000 -9.330158730000 116.620295460000 12.000000000000
C 56.457553210000 -7.203244820000 91.451713620000 12.000000000000
C 45.684562160000 71.200909300000 99.911123740000 12.000000000000
C 30.790291290000 72.876188950000 54.856086560000 12.000000000000
H 76.598799730000 -27.193665440000 29.883866690000 1.007825032230
H 65.011217010000 -46.353894400000 5.104205270000 1.007825032230
H 50.874402490000 -48.049999860000 35.267873560000 1.007825032230
H 68.881188810000 43.892243590000 21.637335690000 1.007825032230
H 82.950747940000 14.571880580000 29.124148260000 1.007825032230
H 80.614372770000 24.402327820000 -2.728419020000 1.007825032230
H 34.349427260000 47.879823770000 -30.862082230000 1.007825032230
H 35.973226810000 62.310454350000 -0.939719560000 1.007825032230
H 6.239942430000 56.677067820000 -15.086998340000 1.007825032230
H -19.570228810000 -6.643841440000 -32.680715770000 1.007825032230
H -21.438244350000 25.796358670000 -24.959299420000 1.007825032230
H -34.132959010000 2.793633220000 -4.210961840000 1.007825032230
H 10.373069320000 -57.465567240000 16.972230880000 1.007825032230
H 5.646072670000 -50.124959260000 -15.321986310000 1.007825032230
H -17.430584530000 -41.649776120000 7.362056350000 1.007825032230
H -19.718450510000 17.066892770000 93.544256600000 1.007825032230
H 43.492730640000 21.063728380000 117.912169060000 1.007825032230
H 59.210858730000 48.093894280000 69.732740350000 1.007825032230
H -22.469908900000 31.973211540000 48.561676690000 1.007825032230
H -21.854845240000 63.673979930000 59.913807360000 1.007825032230
H -46.829476510000 43.274222070000 68.534520120000 1.007825032230
H -10.028963550000 72.967904940000 104.379606150000 1.007825032230
H -1.291995890000 48.475819530000 125.360555110000 1.007825032230
H -33.328357020000 53.243061570000 117.392099350000 1.007825032230
H 6.017461270000 -19.986324560000 102.498855940000 1.007825032230
H 26.526824110000 -22.683088740000 128.648875590000 1.007825032230
H 3.195160030000 1.052360500000 128.290348880000 1.007825032230
H 70.555635990000 5.052180910000 82.724319130000 1.007825032230
H 48.184069350000 -19.513920850000 76.838485550000 1.007825032230
H 65.915270860000 -19.011501190000 105.417446070000 1.007825032230
H 49.805865270000 59.186094880000 116.036107690000 1.007825032230
H 61.863091800000 83.607055440000 97.030811700000 1.007825032230
H 29.527776110000 82.979188180000 104.477757050000 1.007825032230
H 15.760571920000 85.030869130000 61.896871210000 1.007825032230
H 23.180454620000 61.326355160000 39.513736410000 1.007825032230
H 45.687543700000 84.996886190000 47.437798960000 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00009 B = 0.00003 C = 0.00003 [cm^-1]
Rotational constants: A = 2.80722 B = 0.83444 C = 0.82511 [MHz]
Nuclear repulsion = 279.310102859283006
Charge = 0
Multiplicity = 1
Electrons = 200
Nalpha = 100
Nbeta = 100
==> 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: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 393
Number of basis functions: 919
Number of Cartesian functions: 1030
Spherical Harmonics?: true
Max angular momentum: 3
Core potential: DEF2-TZVP
Number of shells: 4
Number of ECP primitives: 14
Number of ECP core electrons: 28
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 7.0.0
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 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 = 1295829
Total Blocks = 11934
Max Points = 256
Max Functions = 59
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry PD line 4258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 2 entry CL line 986 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3 entry P line 820 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4-22 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 23-58 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 0.849 GiB; user supplied 96.918 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 14
Memory [MiB]: 99243
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 97.1369
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 816
Number of basis functions: 2584
Number of Cartesian functions: 3105
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 0.582 [GiB].
Minimum eigenvalue in the overlap matrix is 2.1713199938E-02.
Reciprocal condition number of the overlap matrix is 6.8587442074E-03.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 919 919
-------------------------
Total 919 919
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -1657.43039444972965 -1.65743e+03 0.00000e+00
@DF-RKS iter 1: -1579.83254806037166 7.75978e+01 6.59692e-03 ADIIS/DIIS
@DF-RKS iter 2: -853.77699227377707 7.26056e+02 9.10052e-03 ADIIS/DIIS
@DF-RKS iter 3: -1421.91846183290727 -5.68141e+02 7.52624e-03 ADIIS/DIIS
@DF-RKS iter 4: -1525.52554909294304 -1.03607e+02 6.13089e-03 ADIIS/DIIS
@DF-RKS iter 5: -1507.05628403288779 1.84693e+01 9.37100e-03 ADIIS/DIIS
@DF-RKS iter 6: -1601.46229333754104 -9.44060e+01 5.85663e-03 ADIIS/DIIS
@DF-RKS iter 7: -1491.14159130881444 1.10321e+02 1.09555e-02 ADIIS/DIIS
@DF-RKS iter 8: -1493.67220104034141 -2.53061e+00 1.06450e-02 ADIIS/DIIS
@DF-RKS iter 9: -1401.80757430147469 9.18646e+01 1.31913e-02 ADIIS/DIIS
@DF-RKS iter 10: -1491.84729419647942 -9.00397e+01 1.00959e-02 ADIIS/DIIS
@DF-RKS iter 11: -1510.67706478206424 -1.88298e+01 9.53896e-03 ADIIS/DIIS
@DF-RKS iter 12: -1515.27505344258498 -4.59799e+00 9.20782e-03 ADIIS/DIIS
@DF-RKS iter 13: -859.43242072342798 6.55843e+02 9.94858e-03 ADIIS/DIIS
@DF-RKS iter 14: -1577.26184063428900 -7.17829e+02 5.51556e-03 ADIIS/DIIS
@DF-RKS iter 15: -1422.19885033626201 1.55063e+02 1.12338e-02 ADIIS/DIIS
@DF-RKS iter 16: -1550.06433468213800 -1.27865e+02 7.39891e-03 ADIIS/DIIS
@DF-RKS iter 17: -1499.51251192178779 5.05518e+01 9.68246e-03 ADIIS/DIIS
@DF-RKS iter 18: -1472.96950964438065 2.65430e+01 1.17815e-02 ADIIS/DIIS
@DF-RKS iter 19: -1524.65632126619766 -5.16868e+01 9.03221e-03 ADIIS/DIIS
@DF-RKS iter 20: -1555.63141051080788 -3.09751e+01 8.24943e-03 ADIIS/DIIS
@DF-RKS iter 21: -1559.12143191358950 -3.49002e+00 7.86026e-03 ADIIS/DIIS
@DF-RKS iter 22: -1554.03654192736099 5.08489e+00 7.94714e-03 ADIIS/DIIS
@DF-RKS iter 23: -1577.11978848861827 -2.30832e+01 7.20016e-03 ADIIS/DIIS
@DF-RKS iter 24: -1451.86368158177038 1.25256e+02 1.16775e-02 ADIIS/DIIS
@DF-RKS iter 25: -1129.69979604972536 3.22164e+02 1.72964e-02 ADIIS/DIIS
@DF-RKS iter 26: -1474.67418841823201 -3.44974e+02 8.20345e-03 ADIIS/DIIS
@DF-RKS iter 27: -1370.32013106414524 1.04354e+02 1.21894e-02 ADIIS/DIIS
@DF-RKS iter 28: -1531.30486483438494 -1.60985e+02 7.49030e-03 ADIIS/DIIS
@DF-RKS iter 29: -1580.03293615295888 -4.87281e+01 5.84115e-03 ADIIS/DIIS
@DF-RKS iter 30: -1543.40327526544570 3.66297e+01 8.33609e-03 ADIIS/DIIS
@DF-RKS iter 31: -1573.25805524855400 -2.98548e+01 7.52832e-03 ADIIS/DIIS
@DF-RKS iter 32: -1567.45134725270009 5.80671e+00 6.78308e-03 ADIIS/DIIS
@DF-RKS iter 33: -1601.99095790819410 -3.45396e+01 5.74825e-03 ADIIS/DIIS
@DF-RKS iter 34: -1540.92530211305825 6.10657e+01 7.72700e-03 ADIIS/DIIS
@DF-RKS iter 35: -1578.75683864395501 -3.78315e+01 6.96943e-03 ADIIS/DIIS
@DF-RKS iter 36: -1544.98925924947821 3.37676e+01 7.41526e-03 ADIIS/DIIS
@DF-RKS iter 37: -1459.97125715538914 8.50180e+01 1.00674e-02 ADIIS/DIIS
@DF-RKS iter 38: -1560.99794516065595 -1.01027e+02 6.56357e-03 ADIIS/DIIS
@DF-RKS iter 39: -1564.68095938502461 -3.68301e+00 7.50802e-03 ADIIS/DIIS
@DF-RKS iter 40: -1500.90116287717456 6.37798e+01 9.04683e-03 ADIIS/DIIS
@DF-RKS iter 41: -1582.84363718311238 -8.19425e+01 6.02948e-03 ADIIS/DIIS
@DF-RKS iter 42: -1474.70832732435065 1.08135e+02 9.91647e-03 ADIIS/DIIS
@DF-RKS iter 43: -1552.57604631218851 -7.78677e+01 6.51135e-03 ADIIS/DIIS
@DF-RKS iter 44: -1496.14091626286972 5.64351e+01 9.65365e-03 ADIIS/DIIS
@DF-RKS iter 45: -1581.83960057920785 -8.56987e+01 6.20357e-03 ADIIS/DIIS
@DF-RKS iter 46: -1571.38905776547995 1.04505e+01 6.57569e-03 ADIIS/DIIS
@DF-RKS iter 47: -1552.10062498432285 1.92884e+01 7.55245e-03 ADIIS/DIIS
@DF-RKS iter 48: -1599.86418698125431 -4.77636e+01 5.60409e-03 ADIIS/DIIS
@DF-RKS iter 49: -1469.84814889080121 1.30016e+02 8.98582e-03 ADIIS/DIIS
@DF-RKS iter 50: -1594.38053204920834 -1.24532e+02 4.97028e-03 ADIIS/DIIS
@DF-RKS iter 51: -1537.68357679620749 5.66970e+01 8.42818e-03 ADIIS/DIIS
@DF-RKS iter 52: -1562.60750288584404 -2.49239e+01 7.36823e-03 ADIIS/DIIS
@DF-RKS iter 53: -1524.42068378253839 3.81868e+01 9.00192e-03 ADIIS/DIIS
@DF-RKS iter 54: -1525.58971132777197 -1.16903e+00 7.71867e-03 ADIIS/DIIS
@DF-RKS iter 55: -1587.46854722509261 -6.18788e+01 6.65646e-03 ADIIS/DIIS
@DF-RKS iter 56: -1537.32599123218051 5.01426e+01 8.08260e-03 ADIIS/DIIS
@DF-RKS iter 57: -1568.77593702557692 -3.14499e+01 6.85017e-03 ADIIS/DIIS
@DF-RKS iter 58: -1563.45609483842168 5.31984e+00 8.09544e-03 ADIIS/DIIS
@DF-RKS iter 59: -1419.77319731859507 1.43683e+02 1.17693e-02 ADIIS/DIIS
@DF-RKS iter 60: -1528.33507917231555 -1.08562e+02 8.67016e-03 ADIIS/DIIS
@DF-RKS iter 61: -1190.93874576891017 3.37396e+02 1.72733e-02 ADIIS/DIIS
@DF-RKS iter 62: -1519.47177597897598 -3.28533e+02 7.37585e-03 ADIIS/DIIS
@DF-RKS iter 63: -1575.18890126728024 -5.57171e+01 6.24022e-03 ADIIS/DIIS
@DF-RKS iter 64: -1556.96107660891516 1.82278e+01 7.40831e-03 ADIIS/DIIS
@DF-RKS iter 65: -1578.83612850898749 -2.18751e+01 6.46373e-03 ADIIS/DIIS
@DF-RKS iter 66: -1535.47045311372358 4.33657e+01 8.11966e-03 ADIIS/DIIS
@DF-RKS iter 67: -1482.54056571228762 5.29299e+01 9.35205e-03 ADIIS/DIIS
@DF-RKS iter 68: -1555.74600994344314 -7.32054e+01 7.37534e-03 ADIIS/DIIS
@DF-RKS iter 69: -1578.10568803390083 -2.23597e+01 7.12966e-03 ADIIS/DIIS
@DF-RKS iter 70: -1560.17499786632129 1.79307e+01 7.36984e-03 ADIIS/DIIS
@DF-RKS iter 71: -1576.43716473469476 -1.62622e+01 6.75569e-03 ADIIS/DIIS
@DF-RKS iter 72: -1593.85242872543245 -1.74153e+01 6.07368e-03 ADIIS/DIIS
@DF-RKS iter 73: -1571.67380927765635 2.21786e+01 5.90808e-03 ADIIS/DIIS
@DF-RKS iter 74: -1315.05163766592614 2.56622e+02 1.42038e-02 ADIIS/DIIS
@DF-RKS iter 75: -1504.41806934637543 -1.89366e+02 8.37981e-03 ADIIS/DIIS
@DF-RKS iter 76: -1552.11687208457352 -4.76988e+01 7.17582e-03 ADIIS/DIIS
@DF-RKS iter 77: -1573.63980116582502 -2.15229e+01 6.80999e-03 ADIIS/DIIS
@DF-RKS iter 78: -1537.25101635722922 3.63888e+01 6.98924e-03 ADIIS/DIIS
@DF-RKS iter 79: -1572.33658738053487 -3.50856e+01 6.66882e-03 ADIIS/DIIS
@DF-RKS iter 80: -1517.40058076977539 5.49360e+01 7.04168e-03 ADIIS/DIIS
@DF-RKS iter 81: -1536.02337617122271 -1.86228e+01 7.70747e-03 ADIIS/DIIS
@DF-RKS iter 82: -1580.87581366549716 -4.48524e+01 6.80364e-03 ADIIS/DIIS
@DF-RKS iter 83: -1554.80748817191215 2.60683e+01 7.68698e-03 ADIIS/DIIS
@DF-RKS iter 84: -1442.77186944454252 1.12036e+02 1.17838e-02 ADIIS/DIIS
@DF-RKS iter 85: -1553.24408724308250 -1.10472e+02 7.86786e-03 ADIIS/DIIS
@DF-RKS iter 86: -1513.89527593648108 3.93488e+01 1.00637e-02 ADIIS/DIIS
@DF-RKS iter 87: -1579.32917659464601 -6.54339e+01 6.99255e-03 ADIIS/DIIS
@DF-RKS iter 88: -1567.29525213348893 1.20339e+01 7.02787e-03 ADIIS/DIIS
@DF-RKS iter 89: -1501.74260457238188 6.55526e+01 9.37950e-03 ADIIS/DIIS
@DF-RKS iter 90: -1542.50295769533409 -4.07604e+01 7.80536e-03 ADIIS/DIIS
@DF-RKS iter 91: -1307.93380805056313 2.34569e+02 1.40856e-02 ADIIS/DIIS
@DF-RKS iter 92: -1540.70327460043904 -2.32769e+02 6.20957e-03 ADIIS/DIIS
@DF-RKS iter 93: -1498.80977889157020 4.18935e+01 8.99770e-03 ADIIS/DIIS
@DF-RKS iter 94: -1503.70665991217629 -4.89688e+00 8.96912e-03 ADIIS/DIIS
@DF-RKS iter 95: -1482.53520723851852 2.11715e+01 1.01656e-02 ADIIS/DIIS
@DF-RKS iter 96: -1440.10638090519706 4.24288e+01 1.15553e-02 ADIIS/DIIS
@DF-RKS iter 97: -1445.75376367198464 -5.64738e+00 1.13317e-02 ADIIS/DIIS
@DF-RKS iter 98: -1441.81069455622719 3.94307e+00 1.16367e-02 ADIIS/DIIS
@DF-RKS iter 99: -1477.77701690100821 -3.59663e+01 1.21667e-02 ADIIS/DIIS
@DF-RKS iter 100: -1464.07574722350819 1.37013e+01 1.14754e-02 ADIIS/DIIS
@DF-RKS iter 101: -1447.76345375087203 1.63123e+01 1.21462e-02 ADIIS/DIIS
@DF-RKS iter 102: -1505.13682394968987 -5.73734e+01 1.06374e-02 ADIIS/DIIS
@DF-RKS iter 103: -1028.08908745786744 4.77048e+02 2.00868e-02 ADIIS/DIIS
@DF-RKS iter 104: -1416.03629228760337 -3.87947e+02 8.49139e-03 ADIIS/DIIS
@DF-RKS iter 105: -1333.95259323959726 8.20837e+01 1.42844e-02 ADIIS/DIIS
@DF-RKS iter 106: -1478.03495380062441 -1.44082e+02 1.01211e-02 ADIIS/DIIS
@DF-RKS iter 107: -1474.30045044968233 3.73450e+00 1.09410e-02 ADIIS/DIIS
@DF-RKS iter 108: -1502.02677822270880 -2.77263e+01 1.03641e-02 ADIIS/DIIS
@DF-RKS iter 109: -1469.09451614996215 3.29323e+01 1.13488e-02 ADIIS/DIIS
@DF-RKS iter 110: -1481.17368536021831 -1.20792e+01 1.09498e-02 ADIIS/DIIS
@DF-RKS iter 111: -1331.58713353918733 1.49587e+02 1.50583e-02 ADIIS/DIIS
@DF-RKS iter 112: -1344.14174812230590 -1.25546e+01 1.45969e-02 ADIIS/DIIS
@DF-RKS iter 113: -1427.99252811598444 -8.38508e+01 1.31945e-02 ADIIS/DIIS
@DF-RKS iter 114: -1442.66284096198046 -1.46703e+01 1.23336e-02 ADIIS/DIIS
@DF-RKS iter 115: -1008.25660931410357 4.34406e+02 2.09521e-02 ADIIS/DIIS
@DF-RKS iter 116: -1356.77483262466967 -3.48518e+02 8.66250e-03 ADIIS/DIIS
@DF-RKS iter 117: -1447.91406393520106 -9.11392e+01 1.29629e-02 ADIIS/DIIS
@DF-RKS iter 118: -1467.69757264511804 -1.97835e+01 1.18370e-02 ADIIS/DIIS
@DF-RKS iter 119: -1495.34148395273496 -2.76439e+01 1.10602e-02 ADIIS/DIIS
@DF-RKS iter 120: -1501.42225586954078 -6.08077e+00 1.08772e-02 ADIIS/DIIS
@DF-RKS iter 121: -1455.10588187815733 4.63164e+01 1.24721e-02 ADIIS/DIIS
@DF-RKS iter 122: -1445.73064359093632 9.37524e+00 1.28351e-02 ADIIS/DIIS
@DF-RKS iter 123: -1421.49803806125715 2.42326e+01 1.29609e-02 ADIIS/DIIS
@DF-RKS iter 124: -1445.37425262055058 -2.38762e+01 1.27178e-02 ADIIS/DIIS
@DF-RKS iter 125: -1367.54113395077388 7.78331e+01 1.56316e-02 ADIIS/DIIS
@DF-RKS iter 126: -1412.71201228479663 -4.51709e+01 1.40728e-02 ADIIS/DIIS
@DF-RKS iter 127: -966.74047245283441 4.45972e+02 2.21680e-02 ADIIS/DIIS
@DF-RKS iter 128: -1368.40285634580414 -4.01662e+02 8.27523e-03 ADIIS/DIIS
@DF-RKS iter 129: -1198.54192905986361 1.69861e+02 2.15656e-02 ADIIS/DIIS
@DF-RKS iter 130: -1243.55764708630932 -4.50157e+01 1.95418e-02 ADIIS/DIIS
@DF-RKS iter 131: -1162.80216597359572 8.07555e+01 2.11158e-02 ADIIS/DIIS
@DF-RKS iter 132: -1126.99244040264784 3.58097e+01 2.17497e-02 ADIIS/DIIS
@DF-RKS iter 133: -1078.73362630823135 4.82588e+01 2.27214e-02 ADIIS/DIIS
@DF-RKS iter 134: -1186.60495771314140 -1.07871e+02 2.16749e-02 ADIIS/DIIS
@DF-RKS iter 135: -1119.62724798721183 6.69777e+01 2.24738e-02 ADIIS/DIIS
@DF-RKS iter 136: -1133.86040881703366 -1.42332e+01 2.20738e-02 ADIIS/DIIS
@DF-RKS iter 137: -1138.45667116269124 -4.59626e+00 1.89260e-02 ADIIS/DIIS
@DF-RKS iter 138: -1208.67255720051412 -7.02159e+01 2.06632e-02 ADIIS/DIIS
@DF-RKS iter 139: -700.27483053684568 5.08398e+02 2.49383e-02 ADIIS/DIIS
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 460, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/schema_wrapper.py", line 626, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/driver.py", line 638, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 96, in select_scf_gradient
return func(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2688, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper
e_scf = scf_wfn.compute_energy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 440, in scf_iterate
for engine_used in self.diis(Dnorm):
^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/subclass_methods.py", line 117, in _RHF_diis
return self.diis_manager_.extrapolate(self.Fa(), Dnorm=Dnorm)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/diis.py", line 409, in extrapolate
coeffs = m * initial_coefficient_function() + (1 - m) * self.diis_coefficients()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/qcfractal/lib/python3.11/site-packages/psi4/driver/procrouting/diis.py", line 290, in adiis_coefficients
raise Exception("ADIIS minimization failed. File a bug, and include your entire input and output files.")
Exception: ADIIS minimization failed. File a bug, and include your entire input and output files.
ids :
{146776006}
-------------------------------------
-------------------------------------
count : 1
unknown_error
QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Monday, 15 September 2025 12:41PM
Process ID: 3228
Host: openff-jac-qca-psi4-pr490-large-6c6c479d79-qz8f9
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 130.0 GiB
Threads: 14
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': '146776493',
'keywords': {'function_kwargs': {'properties': ['dipole_polarizabilities']},
'maxiter': 500,
'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices', 'lowdin_charges',
'mulliken_charges']},
'model': {'basis': 'def2-tzvp', 'method': 'bp86'},
'molecule': {'comment': 'Molecule coordinates taken from tmQM and SMILES from tmos',
'extras': {'molecular_weight': 494.6016200000002},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [49.13773329, 96.64545001, 137.98068068, 123.5060185, 132.19789602, 125.80083154, 92.67135551,
105.21892086, 143.37772849, 103.57262516, 103.47820009, 181.97447771, 107.32570218,
67.85392953, 144.19430529, 107.81705301, 46.56965361, 130.88937667, 92.58434519,
146.63384839, 190.68770346, 74.10695128, 143.74868829, 181.98878905, 104.9675486,
155.23823726, 176.61492886, 90.67794963, 159.57601827, 206.48838417, 103.49465058,
122.03476656, 198.93763438, 113.42400306, 118.39323583, 223.03987513, 113.42874574,
133.70757984, 236.49514017, 123.35881199, 95.03200356, 229.36920803, 131.19501623,
91.70984061, 247.90810827, 123.30619956, 75.90365441, 211.57518261, 130.99090257,
57.52209764, 215.76382841, 113.41333214, 80.95243194, 187.74307158, 113.0847159, 62.01450341,
167.99280844, 117.38213921, 36.0328682, 169.7611068, 122.16335213, 25.84698763, 186.52999232,
113.61709855, 26.50912374, 145.66499693, 114.74668986, -0.8988577, 137.89662691,
135.65897302, -5.32516485, 118.2882607, 153.02217621, 4.00934284, 124.0878448, 130.50748461,
1.73106224, 99.73458842, 139.40760568, -25.45339892, 116.51867156, 88.98105797, -9.85555598,
127.88019064, 88.65014292, -30.38910471, 127.26101787, 84.85159619, -2.96787367,
108.99487434, 73.88286343, -3.65510516, 140.35357503, 120.92565414, -16.65811144,
161.45916953, 106.11722671, -14.53399086, 175.539661, 138.84483825, -10.85172901,
169.64263766, 122.29715471, -36.53500066, 156.42396738, 101.56283675, 47.87253689,
104.36973119, 82.26871214, 55.19388299, 102.6050838, 102.23733332, 28.8756701, 96.62235993,
119.58687112, 65.16600479, 89.55937568, 112.89380056, 65.69224558, 70.02818068, 118.80922267,
84.2751798, 97.21754865, 146.33535211, 55.98917186, 90.28634119, 150.17431057, 38.79626841,
79.86016303, 164.53452996, 67.64027526, 102.72457159, 161.20057894, 84.91853812, 112.9701634,
183.6402781, 60.66718271, 102.97256917],
'id': 130387086,
'identifiers': {'molecular_formula': 'Br2C17H23N3Zn',
'molecule_hash': '6cf76a69a486807b440adb2a6234879a7c5b479c',
'smiles': '[Br][Zn][Br].[H][C]([H])=[C]([H])[C]([H])([H])[C]([H])([H])[N]1[N]=[C]([c]2[n][c]([C]([H])([H])[H])[c]([H])[c]([H])[c]2[H])[C]([H])=[C]1[C]([C]([H])([H])[H])([C]([H])([H])[H])[C]([H])([H])[H]'},
'molecular_charge': 0.0,
'molecular_multiplicity': 1,
'name': 'BUXCIJ_sm1',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.29.0'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['Br', 'Br', 'Zn', 'N', 'N', 'N', 'C', 'H', 'H', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C',
'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H',
'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.29.0'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpaxi1kqub_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on openff-jac-qca-psi4-pr490-large-6c6c479d79-qz8f9
*** at Mon Sep 15 12:41:54 2025
=> Loading Basis Set <=
Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1-2 entry BR line 1471 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 3 entry ZN line 1190 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 4-6 entry N line 156 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 7, 11-12, 14, 16, 18-20, 22-24, 28, 32, 36, 39, 42, 44 entry C line 123 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
atoms 8-10, 13, 15, 17, 21, 25-27, 29-31, 33-35, 37-38, 40-41, 43, 45-46 entry H line 15 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-tzvp.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
14 Threads, 133120 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
BR 49.137733290000 96.645450010000 137.980680680000 78.918337600000
BR 123.506018500000 132.197896020000 125.800831540000 78.918337600000
ZN 92.671355510000 105.218920860000 143.377728490000 63.929142010000
N 103.572625160000 103.478200090000 181.974477710000 14.003074004430
N 107.325702180000 67.853929530000 144.194305290000 14.003074004430
N 107.817053010000 46.569653610000 130.889376670000 14.003074004430
C 92.584345190000 146.633848390000 190.687703460000 12.000000000000
H 74.106951280000 143.748688290000 181.988789050000 1.007825032230
H 104.967548600000 155.238237260000 176.614928860000 1.007825032230
H 90.677949630000 159.576018270000 206.488384170000 1.007825032230
C 103.494650580000 122.034766560000 198.937634380000 12.000000000000
C 113.424003060000 118.393235830000 223.039875130000 12.000000000000
H 113.428745740000 133.707579840000 236.495140170000 1.007825032230
C 123.358811990000 95.032003560000 229.369208030000 12.000000000000
H 131.195016230000 91.709840610000 247.908108270000 1.007825032230
C 123.306199560000 75.903654410000 211.575182610000 12.000000000000
H 130.990902570000 57.522097640000 215.763828410000 1.007825032230
C 113.413332140000 80.952431940000 187.743071580000 12.000000000000
C 113.084715900000 62.014503410000 167.992808440000 12.000000000000
C 117.382139210000 36.032868200000 169.761106800000 12.000000000000
H 122.163352130000 25.846987630000 186.529992320000 1.007825032230
C 113.617098550000 26.509123740000 145.664996930000 12.000000000000
C 114.746689860000 -0.898857700000 137.896626910000 12.000000000000
C 135.658973020000 -5.325164850000 118.288260700000 12.000000000000
H 153.022176210000 4.009342840000 124.087844800000 1.007825032230
H 130.507484610000 1.731062240000 99.734588420000 1.007825032230
H 139.407605680000 -25.453398920000 116.518671560000 1.007825032230
C 88.981057970000 -9.855555980000 127.880190640000 12.000000000000
H 88.650142920000 -30.389104710000 127.261017870000 1.007825032230
H 84.851596190000 -2.967873670000 108.994874340000 1.007825032230
H 73.882863430000 -3.655105160000 140.353575030000 1.007825032230
C 120.925654140000 -16.658111440000 161.459169530000 12.000000000000
H 106.117226710000 -14.533990860000 175.539661000000 1.007825032230
H 138.844838250000 -10.851729010000 169.642637660000 1.007825032230
H 122.297154710000 -36.535000660000 156.423967380000 1.007825032230
C 101.562836750000 47.872536890000 104.369731190000 12.000000000000
H 82.268712140000 55.193882990000 102.605083800000 1.007825032230
H 102.237333320000 28.875670100000 96.622359930000 1.007825032230
C 119.586871120000 65.166004790000 89.559375680000 12.000000000000
H 112.893800560000 65.692245580000 70.028180680000 1.007825032230
H 118.809222670000 84.275179800000 97.217548650000 1.007825032230
C 146.335352110000 55.989171860000 90.286341190000 12.000000000000
H 150.174310570000 38.796268410000 79.860163030000 1.007825032230
C 164.534529960000 67.640275260000 102.724571590000 12.000000000000
H 161.200578940000 84.918538120000 112.970163400000 1.007825032230
H 183.640278100000 60.667182710000 102.972569170000 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00005 B = 0.00000 C = 0.00000 [cm^-1]
Rotational constants: A = 1.36300 B = 0.08982 C = 0.08791 [MHz]
Nuclear repulsion = 383.604190592388818
Charge = 0
Multiplicity = 1
Electrons = 246
Nalpha = 123
Nbeta = 123
==> 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: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 360
Number of basis functions: 902
Number of Cartesian functions: 1023
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 7.0.0
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: BP86 <=
BP86 GGA Exchange-Correlation Functional
A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988
J. P. Perdew, Phys. Rev. B, 33, 8822, 1986
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = FALSE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
1.0000 XC_GGA_X_B88
=> Correlation Functionals <=
1.0000 XC_GGA_C_P86
=> LibXC Density Thresholds <==
XC_GGA_C_P86: 1.00E-15
XC_GGA_X_B88: 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 = 1025948
Total Blocks = 9544
Max Points = 256
Max Functions = 59
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-2 entry BR line 3124 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 3 entry ZN line 2482 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 4-6 entry N line 258 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 7, 11-12, 14, 16, 18-20, 22-24, 28, 32, 36, 39, 42, 44 entry C line 198 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
atoms 8-10, 13, 15, 17, 21, 25-27, 29-31, 33-35, 37-38, 40-41, 43, 45-46 entry H line 18 file /opt/conda/envs/qcfractal/share/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 0.926 GiB; user supplied 96.937 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: No
wK tasked: No
OpenMP threads: 14
Memory [MiB]: 99263
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 96.6618
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVP AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 816
Number of basis functions: 2716
Number of Cartesian functions: 3371
Spherical Harmonics?: true
Max angular momentum: 6
Cached 100.0% of DFT collocation blocks in 0.563 [GiB].
Minimum eigenvalue in the overlap matrix is 2.5731770412E-02.
Reciprocal condition number of the overlap matrix is 8.5336494999E-03.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 902 902
-------------------------
Total 902 902
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -7732.39516875877325 -7.73240e+03 0.00000e+00
@DF-RKS iter 1: -7690.57508860682356 4.18201e+01 7.71697e-03 ADIIS/DIIS
@DF-RKS iter 2: -7387.60446510084785 3.02971e+02 1.54844e-02 ADIIS/DIIS
@DF-RKS iter 3: -7567.55032797819786 -1.79946e+02 9.01792e-03 ADIIS/DIIS
@DF-RKS iter 4: -7613.28416876901883 -4.57338e+01 9.25504e-03 ADIIS/DIIS
@DF-RKS iter 5: -7667.15773076343430 -5.38736e+01 6.81202e-03 ADIIS/DIIS
@DF-RKS iter 6: -7590.42682733095808 7.67309e+01 1.10469e-02 ADIIS/DIIS
@DF-RKS iter 7: -7553.80557749236687 3.66212e+01 1.28019e-02 ADIIS/DIIS
@DF-RKS iter 8: -7516.71464324596218 3.70909e+01 1.35501e-02 ADIIS/DIIS
@DF-RKS iter 9: -7562.36415872467114 -4.56495e+01 1.18552e-02 ADIIS/DIIS
@DF-RKS iter 10: -7569.99409591416406 -7.62994e+00 1.24525e-02 ADIIS/DIIS
@DF-RKS iter 11: -7563.56932030479220 6.42478e+00 1.24553e-02 ADIIS/DIIS
@DF-RKS iter 12: -7624.89080948280116 -6.13215e+01 1.09145e-02 ADIIS/DIIS
@DF-RKS iter 13: -7553.32722293121242 7.15636e+01 1.25835e-02 ADIIS/DIIS
@DF-RKS iter 14: -7370.34450915506022 1.82983e+02 1.67840e-02 ADIIS/DIIS
@DF-RKS iter 15: -7516.93222629650609 -1.46588e+02 1.43368e-02 ADIIS/DIIS
@DF-RKS iter 16: -6958.40567643167378 5.58527e+02 2.50957e-02 ADIIS/DIIS
@DF-RKS iter 17: -7480.91405590577688 -5.22508e+02 1.12436e-02 ADIIS/DIIS
@DF-RKS iter 18: -7606.03378240523762 -1.25120e+02 1.07772e-02 ADIIS/DIIS
@DF-RKS iter 19: -7596.34360977388133 9.69017e+00 1.07559e-02 ADIIS/DIIS
@DF-RKS iter 20: -7666.85520731961060 -7.05116e+01 9.08065e-03 ADIIS/DIIS
@DF-RKS iter 21: -7651.10182702069687 1.57534e+01 8.61388e-03 ADIIS/DIIS
@DF-RKS iter 22: -7657.65245271324602 -6.55063e+00 8.10429e-03 ADIIS/DIIS
@DF-RKS iter 23: -7626.85494668374758 3.07975e+01 9.02702e-03 ADIIS/DIIS
@DF-RKS iter 24: -7666.44560782045028 -3.95907e+01 6.58700e-03 ADIIS/DIIS
@DF-RKS iter 25: -7606.44630713697825 5.99993e+01 9.76294e-03 ADIIS/DIIS
@DF-RKS iter 26: -7635.41582996514444 -2.89695e+01 8.56000e-03 ADIIS/DIIS
@DF-RKS iter 27: -7668.98821138828043 -3.35724e+01 7.28476e-03 ADIIS/DIIS
@DF-RKS iter 28: -7494.88683403807408 1.74101e+02 1.23397e-02 ADIIS/DIIS
@DF-RKS iter 29: -7640.49441422759082 -1.45608e+02 7.17014e-03 ADIIS/DIIS
@DF-RKS iter 30: -7666.25720210361214 -2.57628e+01 6.09253e-03 ADIIS/DIIS
@DF-RKS iter 31: -7606.35384627546136 5.99034e+01 9.03983e-03 ADIIS/DIIS
@DF-RKS iter 32: -7648.24148287299340 -4.18876e+01 7.80063e-03 ADIIS/DIIS
@DF-RKS iter 33: -7650.61325215019588 -2.37177e+00 7.73714e-03 ADIIS/DIIS
@DF-RKS iter 34: -7644.21508270871527 6.39817e+00 8.05717e-03 ADIIS/DIIS
@DF-RKS iter 35: -7585.15154581125535 5.90635e+01 9.94664e-03 ADIIS/DIIS
@DF-RKS iter 36: -7641.66401748791395 -5.65125e+01 8.09448e-03 ADIIS/DIIS
@DF-RKS iter 37: -7658.74669601650203 -1.70827e+01 8.30668e-03 ADIIS/DIIS
@DF-RKS iter 38: -7613.11105273698558 4.56356e+01 9.22309e-03 ADIIS/DIIS
@DF-RKS iter 39: -7658.11828949656774 -4.50072e+01 8.59085e-03 ADIIS/DIIS
@DF-RKS iter 40: -7656.71976173129951 1.39853e+00 8.50984e-03 ADIIS/DIIS
@DF-RKS iter 41: -7462.02353199521804 1.94696e+02 1.67395e-02 ADIIS/DIIS
@DF-RKS iter 42: -7314.48308323583115 1.47540e+02 1.59665e-02 ADIIS/DIIS
@DF-RKS iter 43: -7624.17292241796258 -3.09690e+02 8.74917e-03 ADIIS/DIIS
@DF-RKS iter 44: -7429.79741967904283 1.94376e+02 1.37462e-02 ADIIS/DIIS
@DF-RKS iter 45: -7603.06655038965164 -1.73269e+02 9.06439e-03 ADIIS/DIIS
@DF-RKS iter 46: -7594.98446956347743 8.08208e+00 1.03737e-02 ADIIS/DIIS
@DF-RKS iter 47: -7671.14500139100528 -7.61605e+01 7.69232e-03 ADIIS/DIIS
@DF-RKS iter 48: -7675.77835161810890 -4.63335e+00 7.50630e-03 ADIIS/DIIS
@DF-RKS iter 49: -7656.72064412021609 1.90577e+01 8.13554e-03 ADIIS/DIIS
@DF-RKS iter 50: -7659.05638149414881 -2.33574e+00 7.58658e-03 ADIIS/DIIS
@DF-RKS iter 51: -7668.50839491989245 -9.45201e+00 7.35589e-03 ADIIS/DIIS
@DF-RKS iter 52: -7665.98375401305384 2.52464e+00 6.91381e-03 ADIIS/DIIS
@DF-RKS iter 53: -7669.02222078364230 -3.03847e+00 6.98959e-03 ADIIS/DIIS
@DF-RKS iter 54: -7612.65634305419917 5.63659e+01 1.00348e-02 ADIIS/DIIS
@DF-RKS iter 55: -7599.04080325696032 1.36155e+01 1.02743e-02 ADIIS/DIIS
@DF-RKS iter 56: -7268.34032529151955 3.30700e+02 1.63355e-02 ADIIS/DIIS
@DF-RKS iter 57: -7575.93605363635652 -3.07596e+02 1.02547e-02 ADIIS/DIIS
@DF-RKS iter 58: -7564.62518069789076 1.13109e+01 1.11422e-02 ADIIS/DIIS
@DF-RKS iter 59: -7574.68918347658018 -1.00640e+01 8.26081e-03 ADIIS/DIIS
@DF-RKS iter 60: -7658.60177889914939 -8.39126e+01 6.63185e-03 ADIIS/DIIS
@DF-RKS iter 61: -7635.71140429333354 2.28904e+01 7.74506e-03 ADIIS/DIIS
@DF-RKS iter 62: -7657.24399741720481 -2.15326e+01 5.65529e-03 ADIIS/DIIS
@DF-RKS iter 63: -7529.70872248264186 1.27535e+02 1.24065e-02 ADIIS/DIIS
@DF-RKS iter 64: -7570.44393077379573 -4.07352e+01 1.16589e-02 ADIIS/DIIS
@DF-RKS iter 65: -7564.64920515722042 5.79473e+00 1.08686e-02 ADIIS/DIIS
@DF-RKS iter 66: -7568.66448022050554 -4.01528e+00 1.16425e-02 ADIIS/DIIS
@DF-RKS iter 67: -7664.20940983591299 -9.55449e+01 6.68285e-03 ADIIS/DIIS
@DF-RKS iter 68: -7587.10576259264235 7.71036e+01 8.44358e-03 ADIIS/DIIS
@DF-RKS iter 69: -7682.07096370358249 -9.49652e+01 6.28490e-03 ADIIS/DIIS
@DF-RKS iter 70: -7585.85704482453184 9.62139e+01 9.73139e-03 ADIIS/DIIS
@DF-RKS iter 71: -7610.29051552421424 -2.44335e+01 8.81045e-03 ADIIS/DIIS
@DF-RKS iter 72: -7662.23446395743758 -5.19439e+01 7.15370e-03 ADIIS/DIIS
@DF-RKS iter 73: -7401.60576807611324 2.60629e+02 1.46575e-02 ADIIS/DIIS
@DF-RKS iter 74: -7595.44809538308164 -1.93842e+02 8.39140e-03 ADIIS/DIIS
@DF-RKS iter 75: -7624.35184511338321 -2.89037e+01 7.14742e-03 ADIIS/DIIS
@DF-RKS iter 76: -7643.45205784271639 -1.91002e+01 7.19746e-03 ADIIS/DIIS
@DF-RKS iter 77: -7630.13998748335598 1.33121e+01 7.42708e-03 ADIIS/DIIS
@DF-RKS iter 78: -7663.66619658230866 -3.35262e+01 6.33725e-03 ADIIS/DIIS
@DF-RKS iter 79: -7599.04170774401973 6.46245e+01 9.33208e-03 ADIIS/DIIS
@DF-RKS iter 80: -7575.27102280326289 2.37707e+01 1.03373e-02 ADIIS/DIIS
@DF-RKS iter 81: -7559.94918876231804 1.53218e+01 1.16103e-02 ADIIS/DIIS
@DF-RKS iter 82: -7519.32874279111365 4.06204e+01 1.23619e-02 ADIIS/DIIS
@DF-RKS iter 83: -7666.61453660639290 -1.47286e+02 6.52964e-03 ADIIS/DIIS
@DF-RKS iter 84: -7646.83501081194390 1.97795e+01 7.28656e-03 ADIIS/DIIS
@DF-RKS iter 85: -7669.69678393238701 -2.28618e+01 6.30560e-03 ADIIS/DIIS
@DF-RKS iter 86: -7671.98217183337965 -2.28539e+00 6.08541e-03 ADIIS/DIIS
@DF-RKS iter 87: -7612.80684513504093 5.91753e+01 8.74202e-03 ADIIS/DIIS
@DF-RKS iter 88: -7676.02266768012760 -6.32158e+01 5.72596e-03 ADIIS/DIIS
@DF-RKS iter 89: -7688.04449958074656 -1.20218e+01 4.97777e-03 ADIIS/DIIS
@DF-RKS iter 90: -7676.04038186672005 1.20041e+01 5.98664e-03 ADIIS/DIIS
@DF-RKS iter 91: -7682.50708474991461 -6.46670e+00 5.42256e-03 ADIIS/DIIS
@DF-RKS iter 92: -7652.11724081764078 3.03898e+01 6.65212e-03 ADIIS/DIIS
@DF-RKS iter 93: -7689.24911258205884 -3.71319e+01 5.90982e-03 ADIIS/DIIS
@DF-RKS iter 94: -7677.96383103533844 1.12853e+01 5.98642e-03 ADIIS/DIIS
@DF-RKS iter 95: -7673.61814659450829 4.34568e+00 6.40151e-03 ADIIS/DIIS
@DF-RKS iter 96: -7677.08110864066930 -3.46296e+00 5.91340e-03 ADIIS/DIIS
@DF-RKS iter 97: -7613.38025023225055 6.37009e+01 9.55410e-03 ADIIS/DIIS
@DF-RKS iter 98: -7668.67233915314500 -5.52921e+01 6.74383e-03 ADIIS/DIIS
@DF-RKS iter 99: -7637.55880913149940 3.11135e+01 7.73165e-03 ADIIS/DIIS
@DF-RKS iter 100: -7525.71471561870567 1.11844e+02 1.15632e-02 ADIIS/DIIS
@DF-RKS iter 101: -7604.05964985513674 -7.83449e+01 8.19087e-03 ADIIS/DIIS
@DF-RKS iter 102: -7472.12352268863651 1.31936e+02 1.34148e-02 ADIIS/DIIS
@DF-RKS iter 103: -7585.21970074988076 -1.13096e+02 9.38308e-03 ADIIS/DIIS
@DF-RKS iter 104: -7643.34704662018612 -5.81273e+01 6.90828e-03 ADIIS/DIIS
@DF-RKS iter 105: -7640.39537193715660 2.95167e+00 6.85098e-03 ADIIS/DIIS
@DF-RKS iter 106: -7560.55165240573660 7.98437e+01 1.01403e-02 ADIIS/DIIS
@DF-RKS iter 107: -7582.94862627645944 -2.23970e+01 9.35487e-03 ADIIS/DIIS
@DF-RKS iter 108: -7656.77983278462671 -7.38312e+01 6.83626e-03 ADIIS/DIIS
@DF-RKS iter 109: -7674.97490205563554 -1.81951e+01 6.41027e-03 ADIIS/DIIS
@DF-RKS iter 110: -7689.16264214346484 -1.41877e+01 5.36994e-03 ADIIS/DIIS
@DF-RKS iter 111: -7649.41743722002502 3.97452e+01 6.61763e-03 ADIIS/DIIS
@DF-RKS iter 112: -7671.21633347040370 -2.17989e+01 5.66986e-03 ADIIS/DIIS
@DF-RKS iter 113: -7583.00024204586407 8.82161e+01 9.74868e-03 ADIIS/DIIS
@DF-RKS iter 114: -7659.62117977603157 -7.66209e+01 6.44833e-03 ADIIS/DIIS
@DF-RKS iter 115: -7618.40674459358434 4.12144e+01
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.56.0 |
| openff.toolkit | 0.17.0 |
| basis_set_exchange | 0.11 |
| qcelemental | 0.28.0 |
| rdkit | 2025.03.6 |
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README.mddescribing the dataset see here for examplesdataset*.json; may feature a compression extension, such as.bz2README.md