OpenFF Phosphate Torsion Drives v1.0 #364
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QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
|
QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
|
only reduces the number of molecules by 1 and the number of conformers by 36
QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
|
QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
|
QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
|
lilyminium
approved these changes
Jul 30, 2024
Lifecycle - QCSubmit Submission Report : SUCCESS
Response from public QCArchive: QCSubmit version information(click to expand)
|
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 0 | 290 | 0 | 28 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 1117 | 636 | 254 | 263 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 212
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175211, 137175213, 137175215, 137175220, 137175222, 137175246, 137175247,
137175253, 137175254, 137175255, 137175256, 137175257, 137175313, 137175318,
137175383, 137175384, 137175385, 137175387, 137175388, 137175389, 137175390,
137175392, 137175393, 137175394, 137175395, 137175396, 137175397, 137175398,
137175399, 137175400, 137175401, 137175403, 137175404, 137175405, 137175406,
137175407, 137175478, 137175479, 137175480, 137175481, 137175485, 137175486,
137175487, 137175488, 137175489, 137175490, 137175491, 137175492, 137175493,
137175499, 137175500, 137175501, 137175502, 137175503, 137175504, 137175505,
137175506, 137175507, 137175508, 137175509, 137175510, 137175511, 137175512,
137175513, 137175514, 137175515, 137175516, 137175517, 137175518, 137175519,
137175520, 137175521, 137175522, 137175528, 137175529, 137175530, 137175531,
137175533, 137175534, 137175535, 137175536, 137175537, 137175538, 137175540,
137175542, 137175543, 137175544, 137175545, 137175547, 137175548, 137175549,
137175550, 137175551, 137175552, 137175592, 137175593, 137175594, 137175596,
137175598, 137175599, 137175600, 137175601, 137175602, 137175603, 137175604,
137175606, 137175608, 137175610, 137175611, 137175612, 137175613, 137175614,
137175615, 137175616, 137175617, 137175618, 137175619, 137175621, 137175622,
137175623, 137175624, 137175625, 137175626, 137175627, 137175628, 137175629,
137175630, 137175631, 137175632, 137175634, 137175636, 137175637, 137175638,
137175639, 137175640, 137175641, 137175642, 137175643, 137175644, 137175645,
137175646, 137175647, 137175648, 137175650, 137175653, 137175654, 137175655,
137175657, 137175658, 137175659, 137175660, 137175661, 137175663, 137175664,
137175665, 137175666, 137175667, 137175668, 137175670, 137175672, 137175673,
137175674, 137175675, 137175676, 137175677, 137175678, 137175679, 137175683,
137175684, 137175686, 137175688, 137175689, 137175690, 137175691, 137175692,
137175693, 137175694, 137175696, 137175697, 137175699, 137175700, 137175701,
137175702, 137175703, 137175704, 137175705, 137175706, 137175707, 137175708,
137175709, 137175713, 137175714, 137175715, 137175719, 137175720, 137175721,
137175722, 137175723, 137175724, 137175725, 137175726, 137175732, 137175734,
137175735, 137175739, 137175740, 137175742, 137175744, 137175745, 137175746,
137175802, 137175897}
-------------------------------------
-------------------------------------
count : 47
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175208, 137175214, 137175216, 137175217, 137175218, 137175219, 137175221,
137175223, 137175226, 137175227, 137175228, 137175229, 137175230, 137175231,
137175232, 137175233, 137175234, 137175235, 137175236, 137175237, 137175238,
137175239, 137175240, 137175241, 137175242, 137175244, 137175245, 137175289,
137175290, 137175291, 137175293, 137175294, 137175295, 137175296, 137175297,
137175301, 137175302, 137175303, 137175305, 137175306, 137175307, 137175308,
137175309, 137175311, 137175312, 137175314, 137175315}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137190303}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 10-11-12 178.38
ids :
{137174839}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Tuesday, 30 July 2024 10:16AM
Process ID: 4374
Host: openff-qca-qm-lw-standard-7cb547f4c-7skw4
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 6.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 31, 1.0], [0, 32, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 33, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 34, 1.0], [9, 10, 1.0], [10, 30, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 35, 1.0], [15, 16, 1.0],
[15, 17, 1.0], [15, 18, 1.0], [16, 36, 1.0], [18, 19, 1.0], [18, 29, 1.0], [18, 30, 1.0],
[19, 20, 1.0], [19, 37, 1.0], [19, 38, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 27, 1.0],
[21, 28, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 25, 1.0], [23, 26, 2.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-10.60877889, -5.36474276, -1.74228591, -9.109296629999998, -3.44758831, -0.67965833,
-9.93046144, -1.02262986, -0.6779574699999998, -8.40269842, 0.74240039, 0.3740098,
-6.11036771, 0.43611914, 1.45498951, -5.41765036, -2.0013882699999996, 1.3880259,
-6.77015061, -4.00597587, 0.38299852, -5.46028371, -6.227009059999999, 0.6585458699999999,
-3.35003072, -5.58435186, 1.80958247, -3.23662136, -3.0439206599999995, 2.29218091,
-1.1638810399999997, -1.71968337, 3.54684806, -0.37829915999999997, -3.0840933499999994,
4.94616678, 0.8443596399999999, -0.71842178, 1.75044473, 2.64438113, -2.58948843, 1.12639867,
-0.008565619999999998, -0.00395805, 0.00181675, 1.9508938, 1.43799954, 3.27754218,
3.62363909, 0.44915397, 5.14901692, 3.0099254, 2.79629144, 2.13363676, -0.3768675,
2.51960675, 4.58977557, -1.6649875599999997, 4.58915247, 3.06250252, -3.79221216, 5.46690448,
4.431228049999999, -4.69657791, 8.40451502, 4.09407155, -5.27968197, 8.394411079999998,
1.05968962, -6.29223143, 10.68463279, -0.7953975299999999, -6.44815497, 9.46763104,
-3.40320729, -4.25900511, 12.71305944, -0.5560579, -8.84184903, 11.42766935, 0.32393304,
-2.48431392, 10.14381291, 4.60346946, -7.17109628, 8.74113943, 5.487239859999999, 0.06763079,
3.23249503, 6.48824093, -2.13249553, 0.44531142999999995, 4.88308, -12.34550597, -4.96220846,
-2.43170098, -10.041109189999998, -7.18838283, -1.6658788599999999, -9.11931767,
2.6629616399999994, 0.3420064299999999, -1.84708208, -6.86388982, 2.33907191, 3.85876769,
-1.8174127299999998, -0.0192338, 4.93489637, -0.45455461, 4.24499539, -2.29001671, 3.843628,
1.2446616599999998, -0.36317227999999996, 6.15806068, 2.75482343],
'id': 122267940,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]',
'molecular_formula': 'C10H12N5O10P2',
'molecule_hash': '510c48db007c6c9560acdb49ca2b7ca9fc409dcd'},
'molecular_charge': -3.0,
'molecular_multiplicity': 1,
'name': 'C10H12N5O10P2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C',
'C', 'O', 'P', 'O', 'P', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpbw5ons2t_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-7skw4
*** at Tue Jul 30 10:16:58 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 18, 30, 32-39 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 21, 23, 25-29, 31 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 6144 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -3, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -10.608778890000 -5.364742760000 -1.742285910000 14.003074004430
C -9.109296630000 -3.447588310000 -0.679658330000 12.000000000000
N -9.930461440000 -1.022629860000 -0.677957470000 14.003074004430
C -8.402698420000 0.742400390000 0.374009800000 12.000000000000
N -6.110367710000 0.436119140000 1.454989510000 14.003074004430
C -5.417650360000 -2.001388270000 1.388025900000 12.000000000000
C -6.770150610000 -4.005975870000 0.382998520000 12.000000000000
N -5.460283710000 -6.227009060000 0.658545870000 14.003074004430
C -3.350030720000 -5.584351860000 1.809582470000 12.000000000000
N -3.236621360000 -3.043920660000 2.292180910000 14.003074004430
C -1.163881040000 -1.719683370000 3.546848060000 12.000000000000
H -0.378299160000 -3.084093350000 4.946166780000 1.007825032230
C 0.844359640000 -0.718421780000 1.750444730000 12.000000000000
O 2.644381130000 -2.589488430000 1.126398670000 15.994914619570
H -0.008565620000 -0.003958050000 0.001816750000 1.007825032230
C 1.950893800000 1.437999540000 3.277542180000 12.000000000000
O 3.623639090000 0.449153970000 5.149016920000 15.994914619570
H 3.009925400000 2.796291440000 2.133636760000 1.007825032230
C -0.376867500000 2.519606750000 4.589775570000 12.000000000000
C -1.664987560000 4.589152470000 3.062502520000 12.000000000000
O -3.792212160000 5.466904480000 4.431228050000 15.994914619570
P -4.696577910000 8.404515020000 4.094071550000 30.973761998420
O -5.279681970000 8.394411080000 1.059689620000 15.994914619570
P -6.292231430000 10.684632790000 -0.795397530000 30.973761998420
O -6.448154970000 9.467631040000 -3.403207290000 15.994914619570
O -4.259005110000 12.713059440000 -0.556057900000 15.994914619570
O -8.841849030000 11.427669350000 0.323933040000 15.994914619570
O -2.484313920000 10.143812910000 4.603469460000 15.994914619570
O -7.171096280000 8.741139430000 5.487239860000 15.994914619570
H 0.067630790000 3.232495030000 6.488240930000 1.007825032230
O -2.132495530000 0.445311430000 4.883080000000 15.994914619570
H -12.345505970000 -4.962208460000 -2.431700980000 1.007825032230
H -10.041109190000 -7.188382830000 -1.665878860000 1.007825032230
H -9.119317670000 2.662961640000 0.342006430000 1.007825032230
H -1.847082080000 -6.863889820000 2.339071910000 1.007825032230
H 3.858767690000 -1.817412730000 -0.019233800000 1.007825032230
H 4.934896370000 -0.454554610000 4.244995390000 1.007825032230
H -2.290016710000 3.843628000000 1.244661660000 1.007825032230
H -0.363172280000 6.158060680000 2.754823430000 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00489 B = 0.00222 C = 0.00183 [cm^-1]
Rotational constants: A = 146.46997 B = 66.41746 C = 54.99987 [MHz]
Nuclear repulsion = 3060.989401436357639
Charge = -3
Multiplicity = 1
Electrons = 220
Nalpha = 110
Nbeta = 110
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 190
Number of basis functions: 410
Number of Cartesian functions: 437
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 798996
Total Blocks = 5698
Max Points = 256
Max Functions = 311
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 18, 30, 32-39 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 21, 23, 25-29, 31 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 2.209 GiB; user supplied 2.209 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 2262
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 28.5140
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 773
Number of basis functions: 2377
Number of Cartesian functions: 2835
Spherical Harmonics?: true
Max angular momentum: 4
Cached 50.0% of DFT collocation blocks in 2.158 [GiB].
Minimum eigenvalue in the overlap matrix is 8.8798597236E-04.
Reciprocal condition number of the overlap matrix is 1.2614255077E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 410 410
-------------------------
Total 410 410
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2097.15772474307687 -2.09716e+03 0.00000e+00
@DF-RKS iter 1: -2095.13058311515351 2.02714e+00 5.11525e-03 ADIIS/DIIS
@DF-RKS iter 2: -2045.67808351192616 4.94525e+01 1.30088e-02 ADIIS/DIIS
@DF-RKS iter 3: -2024.55240057554010 2.11257e+01 1.77101e-02 ADIIS/DIIS
@DF-RKS iter 4: -2096.58033321903349 -7.20279e+01 2.52498e-03 ADIIS/DIIS
@DF-RKS iter 5: -2097.00165591496307 -4.21323e-01 1.42618e-03 ADIIS/DIIS
@DF-RKS iter 6: -2097.12906884291669 -1.27413e-01 7.70274e-04 ADIIS/DIIS
@DF-RKS iter 7: -2094.04113102965039 3.08794e+00 3.62375e-03 ADIIS/DIIS
@DF-RKS iter 8: -2096.64932358102806 -2.60819e+00 1.50453e-03 ADIIS/DIIS
@DF-RKS iter 9: -2097.16128961481172 -5.11966e-01 5.82496e-04 ADIIS/DIIS
@DF-RKS iter 10: -2096.66620006172889 4.95090e-01 1.49670e-03 ADIIS/DIIS
@DF-RKS iter 11: -2096.66985595485721 -3.65589e-03 1.47377e-03 ADIIS/DIIS
@DF-RKS iter 12: -2097.16827109288852 -4.98415e-01 4.69471e-04 ADIIS/DIIS
@DF-RKS iter 13: -2097.17150011413514 -3.22902e-03 4.34209e-04 ADIIS/DIIS
@DF-RKS iter 14: -2097.17664948186621 -5.14937e-03 3.75503e-04 ADIIS/DIIS
@DF-RKS iter 15: -2096.59478974705371 5.81860e-01 1.66597e-03 ADIIS/DIIS
@DF-RKS iter 16: -2096.59923975977472 -4.45001e-03 1.65440e-03 ADIIS/DIIS
@DF-RKS iter 17: -2096.63134478822121 -3.21050e-02 1.58068e-03 ADIIS/DIIS
@DF-RKS iter 18: -2096.62069738083801 1.06474e-02 1.60147e-03 ADIIS/DIIS
@DF-RKS iter 19: -2096.64248736260879 -2.17900e-02 1.55448e-03 ADIIS/DIIS
@DF-RKS iter 20: -2096.68327192603556 -4.07846e-02 1.49535e-03 ADIIS/DIIS
@DF-RKS iter 21: -2096.67979528226260 3.47664e-03 1.49876e-03 ADIIS/DIIS
@DF-RKS iter 22: -2096.62992310552227 4.98722e-02 1.57274e-03 ADIIS/DIIS
@DF-RKS iter 23: -2096.78395246109721 -1.54029e-01 1.43047e-03 ADIIS/DIIS
@DF-RKS iter 24: -2096.66779503926955 1.16157e-01 1.50724e-03 ADIIS/DIIS
@DF-RKS iter 25: -2096.85419493672953 -1.86400e-01 1.92924e-03 ADIIS/DIIS
@DF-RKS iter 26: -2097.08951235111363 -2.35317e-01 1.03926e-03 ADIIS/DIIS
@DF-RKS iter 27: -2097.13857781242632 -4.90655e-02 7.24457e-04 ADIIS/DIIS
@DF-RKS iter 28: -2097.15959165804134 -2.10138e-02 5.65788e-04 ADIIS/DIIS
@DF-RKS iter 29: -2096.61883893166623 5.40753e-01 1.60232e-03 ADIIS/DIIS
@DF-RKS iter 30: -2096.58977387230016 2.90651e-02 1.67184e-03 ADIIS/DIIS
@DF-RKS iter 31: -2094.43581555244782 2.15396e+00 3.24746e-03 ADIIS/DIIS
@DF-RKS iter 32: -2094.41596237437989 1.98532e-02 3.26321e-03 ADIIS/DIIS
@DF-RKS iter 33: -2094.40206806415745 1.38943e-02 3.28291e-03 ADIIS/DIIS
@DF-RKS iter 34: -2096.60651280627417 -2.20444e+00 1.64046e-03 ADIIS/DIIS
@DF-RKS iter 35: -2096.61522010564568 -8.70730e-03 1.61628e-03 ADIIS/DIIS
@DF-RKS iter 36: -2097.17240933450876 -5.57189e-01 4.29608e-04 ADIIS/DIIS
@DF-RKS iter 37: -2097.17480749812967 -2.39816e-03 3.94312e-04 ADIIS/DIIS
@DF-RKS iter 38: -2096.66092479292956 5.13883e-01 1.50227e-03 ADIIS/DIIS
@DF-RKS iter 39: -2096.69610900967336 -3.51842e-02 1.47602e-03 ADIIS/DIIS
@DF-RKS iter 40: -2096.68846634162674 7.64267e-03 1.48011e-03 ADIIS/DIIS
@DF-RKS iter 41: -2096.83529509155915 -1.46829e-01 1.40295e-03 ADIIS/DIIS
@DF-RKS iter 42: -2096.65174931358479 1.83546e-01 1.54161e-03 ADIIS/DIIS
@DF-RKS iter 43: -2096.63773792189613 1.40114e-02 1.57393e-03 ADIIS/DIIS
@DF-RKS iter 44: -2096.63928115942963 -1.54324e-03 1.56763e-03 ADIIS/DIIS
@DF-RKS iter 45: -2096.63742140440399 1.85976e-03 1.57029e-03 ADIIS/DIIS
@DF-RKS iter 46: -2096.64262386146675 -5.20246e-03 1.54793e-03 ADIIS/DIIS
@DF-RKS iter 47: -2096.64464658521001 -2.02272e-03 1.55664e-03 ADIIS/DIIS
@DF-RKS iter 48: -2097.02311334068327 -3.78467e-01 1.40608e-03 ADIIS/DIIS
@DF-RKS iter 49: -2097.01497955593914 8.13378e-03 1.42630e-03 ADIIS/DIIS
@DF-RKS iter 50: -2097.14009303764806 -1.25113e-01 7.28527e-04 ADIIS/DIIS
@DF-RKS iter 51: -2097.14381287068454 -3.71983e-03 6.86256e-04 ADIIS/DIIS
@DF-RKS iter 52: -2097.17326882392445 -2.94560e-02 4.20212e-04 ADIIS/DIIS
@DF-RKS iter 53: -2096.61291040935566 5.60358e-01 1.61849e-03 ADIIS/DIIS
@DF-RKS iter 54: -2094.52404627654869 2.08886e+00 3.27053e-03 ADIIS/DIIS
@DF-RKS iter 55: -2096.60124005606076 -2.07719e+00 1.65052e-03 ADIIS/DIIS
@DF-RKS iter 56: -2094.46909760198605 2.13214e+00 3.21392e-03 ADIIS/DIIS
@DF-RKS iter 57: -2096.60858140485379 -2.13948e+00 1.63673e-03 ADIIS/DIIS
@DF-RKS iter 58: -2096.62329164217817 -1.47102e-02 1.59521e-03 ADIIS/DIIS
@DF-RKS iter 59: -2096.66229711071401 -3.90055e-02 1.50548e-03 ADIIS/DIIS
@DF-RKS iter 60: -2096.66512723791720 -2.83013e-03 1.49273e-03 ADIIS/DIIS
@DF-RKS iter 61: -2097.17644534626606 -5.11318e-01 3.76091e-04 ADIIS/DIIS
@DF-RKS iter 62: -2097.17777144805450 -1.32610e-03 3.55517e-04 ADIIS/DIIS
@DF-RKS iter 63: -2096.65989742838974 5.17874e-01 1.50029e-03 ADIIS/DIIS
@DF-RKS iter 64: -2096.66704734551104 -7.14992e-03 1.48814e-03 ADIIS/DIIS
@DF-RKS iter 65: -2096.65833317601209 8.71417e-03 1.49928e-03 ADIIS/DIIS
@DF-RKS iter 66: -2096.65682799714796 1.50518e-03 1.50229e-03 ADIIS/DIIS
@DF-RKS iter 67: -2096.65623067651632 5.97321e-04 1.50357e-03 ADIIS/DIIS
@DF-RKS iter 68: -2096.66811553671505 -1.18849e-02 1.47833e-03 ADIIS/DIIS
@DF-RKS iter 69: -2096.65959239274434 8.52314e-03 1.49472e-03 ADIIS/DIIS
@DF-RKS iter 70: -2096.65955373166753 3.86611e-05 1.49443e-03 ADIIS/DIIS
@DF-RKS iter 71: -2096.66065425105398 -1.10052e-03 1.49321e-03 ADIIS/DIIS
@DF-RKS iter 72: -2096.66039884434531 2.55407e-04 1.49445e-03 ADIIS/DIIS
@DF-RKS iter 73: -2094.17379485512038 2.48660e+00 4.61220e-03 ADIIS/DIIS
@DF-RKS iter 74: -2096.96721885256511 -2.79342e+00 1.60564e-03 ADIIS/DIIS
@DF-RKS iter 75: -2097.08882303531072 -1.21604e-01 9.94961e-04 ADIIS/DIIS
@DF-RKS iter 76: -2097.13095525791778 -4.21322e-02 7.80903e-04 ADIIS/DIIS
@DF-RKS iter 77: -2097.16931843180191 -3.83632e-02 4.68913e-04 ADIIS/DIIS
@DF-RKS iter 78: -2094.42370782427724 2.74561e+00 3.27462e-03 ADIIS/DIIS
@DF-RKS iter 79: -2094.51567865741481 -9.19708e-02 3.27700e-03 ADIIS/DIIS
@DF-RKS iter 80: -2094.57706928270909 -6.13906e-02 3.31817e-03 ADIIS/DIIS
@DF-RKS iter 81: -2096.60382117226345 -2.02675e+00 1.64598e-03 ADIIS/DIIS
@DF-RKS iter 82: -2094.39117676639671 2.21264e+00 3.28860e-03 ADIIS/DIIS
@DF-RKS iter 83: -2096.59281870138329 -2.20164e+00 1.67228e-03 ADIIS/DIIS
@DF-RKS iter 84: -2094.43267703704396 2.16014e+00 3.24201e-03 ADIIS/DIIS
@DF-RKS iter 85: -2097.17443570759451 -2.74176e+00 3.95903e-04 ADIIS/DIIS
@DF-RKS iter 86: -2096.62267071107317 5.51765e-01 1.58732e-03 ADIIS/DIIS
@DF-RKS iter 87: -2097.17750178831511 -5.54831e-01 3.64475e-04 ADIIS/DIIS
@DF-RKS iter 88: -2096.66059466491106 5.16907e-01 1.51221e-03 ADIIS/DIIS
@DF-RKS iter 89: -2096.67316847678194 -1.25738e-02 1.49955e-03 ADIIS/DIIS
@DF-RKS iter 90: -2096.66721095799494 5.95752e-03 1.50491e-03 ADIIS/DIIS
@DF-RKS iter 91: -2096.67314316539796 -5.93221e-03 1.49926e-03 ADIIS/DIIS
@DF-RKS iter 92: -2096.68216676785460 -9.02360e-03 1.49231e-03 ADIIS/DIIS
@DF-RKS iter 93: -2096.69096894120958 -8.80217e-03 1.48544e-03 ADIIS/DIIS
@DF-RKS iter 94: -2096.69032827493220 6.40666e-04 1.49253e-03 ADIIS/DIIS
@DF-RKS iter 95: -2096.67614198257343 1.41863e-02 1.50054e-03 ADIIS/DIIS
@DF-RKS iter 96: -2096.68131398461310 -5.17200e-03 1.50109e-03 ADIIS/DIIS
@DF-RKS iter 97: -2096.68253727234514 -1.22329e-03 1.49820e-03 ADIIS/DIIS
@DF-RKS iter 98: -2093.29416211377020 3.38838e+00 4.73596e-03 ADIIS/DIIS
@DF-RKS iter 99: -2097.02911347645704 -3.73495e+00 1.37174e-03 ADIIS/DIIS
@DF-RKS iter 100: -2097.11231818057149 -8.32047e-02 8.87099e-04 ADIIS/DIIS
@DF-RKS iter 101: -2097.14592564838676 -3.36075e-02 6.71616e-04 ADIIS/DIIS
@DF-RKS iter 102: -2097.16463681915729 -1.87112e-02 5.13565e-04 ADIIS/DIIS
@DF-RKS iter 103: -2096.63097873678953 5.33658e-01 1.57591e-03 ADIIS/DIIS
@DF-RKS iter 104: -2096.62409697136400 6.88177e-03 1.59033e-03 ADIIS/DIIS
@DF-RKS iter 105: -2096.61804780973080 6.04916e-03 1.60599e-03 ADIIS/DIIS
@DF-RKS iter 106: -2096.63039036420150 -1.23426e-02 1.56740e-03 ADIIS/DIIS
@DF-RKS iter 107: -2096.64162300031921 -1.12326e-02 1.53504e-03 ADIIS/DIIS
@DF-RKS iter 108: -2096.64350055849536 -1.87756e-03 1.53056e-03 ADIIS/DIIS
@DF-RKS iter 109: -2096.63614230142502 7.35826e-03 1.54760e-03 ADIIS/DIIS
@DF-RKS iter 110: -2097.17550848442806 -5.39366e-01 3.83607e-04 ADIIS/DIIS
@DF-RKS iter 111: -2096.63853757111065 5.36971e-01 1.55090e-03 ADIIS/DIIS
@DF-RKS iter 112: -2096.69295120699826 -5.44136e-02 1.47715e-03 ADIIS/DIIS
@DF-RKS iter 113: -2096.66780943272761 2.51418e-02 1.48753e-03 ADIIS/DIIS
@DF-RKS iter 114: -2097.17779661357008 -5.09987e-01 3.64144e-04 ADIIS/DIIS
@DF-RKS iter 115: -2096.66715996154426 5.10637e-01 1.49415e-03 ADIIS/DIIS
@DF-RKS iter 116: -2096.84586833698313 -1.78708e-01 1.39515e-03 ADIIS/DIIS
@DF-RKS iter 117: -2096.67483760253072 1.71031e-01 1.52409e-03 ADIIS/DIIS
@DF-RKS iter 118: -2096.67955863921588 -4.72104e-03 1.51308e-03 ADIIS/DIIS
@DF-RKS iter 119: -2096.67845912419125 1.09952e-03 1.51380e-03 ADIIS/DIIS
@DF-RKS iter 120: -2096.67701229468867 1.44683e-03 1.51344e-03 ADIIS/DIIS
@DF-RKS iter 121: -2096.68366869769397 -6.65640e-03 1.50328e-03 ADIIS/DIIS
@DF-RKS iter 122: -2096.70851418536358 -2.48455e-02 1.49156e-03 ADIIS/DIIS
@DF-RKS iter 123: -2096.67339263298345 3.51216e-02 1.50854e-03 ADIIS/DIIS
@DF-RKS iter 124: -2096.69401995979024 -2.06273e-02 1.49224e-03 ADIIS/DIIS
@DF-RKS iter 125: -2096.86402889541660 -1.70009e-01 2.07159e-03 ADIIS/DIIS
@DF-RKS iter 126: -2097.07953990017450 -2.15511e-01 1.09110e-03 ADIIS/DIIS
@DF-RKS iter 127: -2097.12007289121175 -4.05330e-02 8.60554e-04 ADIIS/DIIS
@DF-RKS iter 128: -2097.14462256974093 -2.45497e-02 6.84387e-04 ADIIS/DIIS
@DF-RKS iter 129: -2097.16395608097173 -1.93335e-02 5.27013e-04 ADIIS/DIIS
@DF-RKS iter 130: -2096.62528482439939 5.38671e-01 1.58241e-03 ADIIS/DIIS
@DF-RKS iter 131: -2096.61709538592640 8.18944e-03 1.60102e-03 ADIIS/DIIS
@DF-RKS iter 132: -2096.61470098932887 2.39440e-03 1.60690e-03 ADIIS/DIIS
@DF-RKS iter 133: -2096.61571106624297 -1.01008e-03 1.60403e-03 ADIIS/DIIS
@DF-RKS iter 134: -2096.62594763515062 -1.02366e-02 1.57068e-03 ADIIS/DIIS
@DF-RKS iter 135: -2096.62758379046090 -1.63616e-03 1.57091e-03 ADIIS/DIIS
@DF-RKS iter 136: -2097.16947917782545 -5.41895e-01 4.52573e-04 ADIIS/DIIS
@DF-RKS iter 137: -2096.66048496729536 5.08994e-01 1.49259e-03 ADIIS/DIIS
@DF-RKS iter 138: -2097.17418199329359 -5.13697e-01 4.08894e-04 ADIIS/DIIS
@DF-RKS iter 139: -2097.17585206751801 -1.67007e-03 3.83612e-04 ADIIS/DIIS
@DF-RKS iter 140: -2097.17866630091294 -2.81423e-03 3.53903e-04 ADIIS/DIIS
@DF-RKS iter 141: -2096.66379170456867 5.14875e-01 1.52414e-03 ADIIS/DIIS
@DF-RKS iter 142: -2096.60116838776366 6.26233e-02 1.66475e-03 ADIIS/DIIS
@DF-RKS iter 143: -2094.42866329001117 2.17251e+00 3.27611e-03 ADIIS/DIIS
@DF-RKS iter 144: -2094.46727057996713 -3.86073e-02 3.25298e-03 ADIIS/DIIS
@DF-RKS iter 145: -2094.46312258825719 4.14799e-03 3.23521e-03 ADIIS/DIIS
@DF-RKS iter 146: -2096.60914583872091 -2.14602e+00 1.64180e-03 ADIIS/DIIS
@DF-RKS iter 147: -2096.66915830396101 -6.00125e-02 1.50889e-03 ADIIS/DIIS
@DF-RKS iter 148: -2096.67196323494545 -2.80493e-03 1.50876e-03 ADIIS/DIIS
@DF-RKS iter 149: -2096.68248193822001 -1.05187e-02 1.49995e-03 ADIIS/DIIS
@DF-RKS iter 150: -2096.67984907175696 2.63287e-03 1.50484e-03 ADIIS/DIIS
@DF-RKS iter 151: -2096.79598493474668 -1.16136e-01 2.14625e-03 ADIIS/DIIS
@DF-RKS iter 152: -2097.07294893724020 -2.76964e-01 1.08770e-03 ADIIS/DIIS
@DF-RKS iter 153: -2097.12594770066426 -5.29988e-02 8.14251e-04 ADIIS/DIIS
@DF-RKS iter 154: -2097.15813275982373 -3.21851e-02 5.73534e-04 ADIIS/DIIS
@DF-RKS iter 155: -2096.64128805659493 5.16845e-01 1.56578e-03 ADIIS/DIIS
@DF-RKS iter 156: -2096.61782045516884 2.34676e-02 1.59751e-03 ADIIS/DIIS
@DF-RKS iter 157: -2096.62639821094990 -8.57776e-03 1.58152e-03 ADIIS/DIIS
@DF-RKS iter 158: -2096.63418331479670 -7.78510e-03 1.55880e-03 ADIIS/DIIS
@DF-RKS iter 159: -2096.64115158727918 -6.96827e-03 1.54421e-03 ADIIS/DIIS
@DF-RKS iter 160: -2096.63468888585430 6.46270e-03 1.56070e-03 ADIIS/DIIS
@DF-RKS iter 161: -2096.64283489956733 -8.14601e-03 1.53790e-03 ADIIS/DIIS
@DF-RKS iter 162: -2097.16279175308409 -5.19957e-01 5.23976e-04 ADIIS/DIIS
@DF-RKS iter 163: -2097.17046619431903 -7.67444e-03 4.53887e-04 ADIIS/DIIS
@DF-RKS iter 164: -2097.17208961280585 -1.62342e-03 4.26176e-04 ADIIS/DIIS
@DF-RKS iter 165: -2097.17571016072588 -3.62055e-03 3.82705e-04 ADIIS/DIIS
@DF-RKS iter 166: -2094.36630606540666 2.80940e+00 3.33246e-03 ADIIS/DIIS
@DF-RKS iter 167: -2094.39163438123387 -2.53283e-02 3.29660e-03 ADIIS/DIIS
@DF-RKS iter 168: -2094.39985370520481 -8.21932e-03 3.28646e-03 ADIIS/DIIS
@DF-RKS iter 169: -2094.40025565435144 -4.01949e-04 3.28528e-03 ADIIS/DIIS
@DF-RKS iter 170: -2094.40040476005061 -1.49106e-04 3.28514e-03 ADIIS/DIIS
@DF-RKS iter 171: -2094.39444957442447 5.95519e-03 3.29173e-03 ADIIS/DIIS
@DF-RKS iter 172: -2090.79708978495501 3.59736e+00 4.63482e-03 ADIIS/DIIS
@DF-RKS iter 173: -2096.57517324922947 -5.77808e+00 1.69981e-03 ADIIS/DIIS
@DF-RKS iter 174: -2096.66323971423708 -8.80665e-02 1.49696e-03 ADIIS/DIIS
@DF-RKS iter 175: -2096.86108900813451 -1.97849e-01 1.37248e-03 ADIIS/DIIS
@DF-RKS iter 176: -2096.94892762188283 -8.78386e-02 1.64712e-03 ADIIS/DIIS
@DF-RKS iter 177: -2097.11287953497913 -1.63952e-01 8.80237e-04 ADIIS/DIIS
@DF-RKS iter 178: -2097.14013803776152 -2.72585e-02 7.13512e-04 ADIIS/DIIS
@DF-RKS iter 179: -2097.16660896060648 -2.64709e-02 5.00498e-04 ADIIS/DIIS
@DF-RKS iter 180: -2096.61867163807028 5.47937e-01 1.60500e-03 ADIIS/DIIS
@DF-RKS iter 181: -2096.61999294585939 -1.32131e-03 1.60443e-03 ADIIS/DIIS
@DF-RKS iter 182: -2096.62410780620621 -4.11486e-03 1.60041e-03 ADIIS/DIIS
@DF-RKS iter 183: -2096.61465270423378 9.45510e-03 1.62984e-03 ADIIS/DIIS
@DF-RKS iter 184: -2096.67835142832564 -6.36987e-02 1.48421e-03 ADIIS/DIIS
@DF-RKS iter 185: -2096.61103868194687 6.73127e-02 1.61534e-03 ADIIS/DIIS
@DF-RKS iter 186: -2096.61388020032518 -2.84152e-03 1.60623e-03 ADIIS/DIIS
@DF-RKS iter 187: -2097.16341368392750 -5.49533e-01 5.20606e-04 ADIIS/DIIS
@DF-RKS iter 188: -2097.17051197420233 -7.09829e-03 4.54395e-04 ADIIS/DIIS
@DF-RKS iter 189: -2097.16919627418702 1.31570e-03 4.63823e-04 ADIIS/DIIS
@DF-RKS iter 190: -2097.17213895243322 -2.94268e-03 4.29735e-04 ADIIS/DIIS
@DF-RKS iter 191: -2096.60250086507904 5.69638e-01 1.63942e-03 ADIIS/DIIS
@DF-RKS iter 192: -2096.57629498200185 2.62059e-02 1.71095e-03 ADIIS/DIIS
@DF-RKS iter 193: -2094.32407224174131 2.25222e+00 3.38516e-03 ADIIS/DIIS
@DF-RKS iter 194: -2094.34245261105889 -1.83804e-02 3.36350e-03 ADIIS/DIIS
@DF-RKS iter 195: -2096.66859322051369 -2.32614e+00 1.54220e-03 ADIIS/DIIS
@DF-RKS iter 196: -2094.41484729426884 2.25375e+00 3.29339e-03 ADIIS/DIIS
@DF-RKS iter 197: -2096.59415323518397 -2.17931e+00 1.66015e-03 ADIIS/DIIS
@DF-RKS iter 198: -2097.17666362325372 -5.82510e-01 3.78998e-04 ADIIS/DIIS
@DF-RKS iter 199: -2096.63654598346238 5.40118e-01 1.55224e-03 ADIIS/DIIS
@DF-RKS iter 200: -2097.18295532618549 -5.46409e-01 3.35874e-04 ADIIS/DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137175546}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.50.1 |
| openff.toolkit | 0.14.5 |
| basis_set_exchange | v0.9.1 |
| qcelemental | 0.27.1 |
| rdkit | 2023.09.2 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 8 | 203 | 0 | 107 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 5539 | 417 | 0 | 612 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 470
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175211, 137175213, 137175218, 137175219, 137175229, 137175230, 137175232,
137175233, 137175235, 137175237, 137175240, 137175246, 137175247, 137175253,
137175254, 137175255, 137175256, 137175257, 137175288, 137175296, 137175299,
137175303, 137175309, 137175311, 137175313, 137175317, 137175318, 137175383,
137175384, 137175385, 137175386, 137175387, 137175388, 137175389, 137175390,
137175391, 137175392, 137175393, 137175394, 137175395, 137175396, 137175398,
137175399, 137175400, 137175401, 137175402, 137175403, 137175404, 137175405,
137175406, 137175407, 137175478, 137175479, 137175480, 137175481, 137175482,
137175483, 137175484, 137175485, 137175486, 137175487, 137175488, 137175489,
137175490, 137175491, 137175492, 137175493, 137175494, 137175495, 137175496,
137175497, 137175498, 137175499, 137175500, 137175501, 137175502, 137175503,
137175504, 137175505, 137175506, 137175507, 137175508, 137175509, 137175510,
137175511, 137175512, 137175513, 137175514, 137175515, 137175516, 137175517,
137175518, 137175519, 137175520, 137175521, 137175522, 137175528, 137175529,
137175530, 137175531, 137175532, 137175533, 137175534, 137175535, 137175536,
137175537, 137175538, 137175539, 137175540, 137175541, 137175542, 137175543,
137175544, 137175545, 137175546, 137175547, 137175548, 137175549, 137175550,
137175551, 137175552, 137175592, 137175593, 137175594, 137175595, 137175596,
137175597, 137175598, 137175599, 137175600, 137175601, 137175602, 137175603,
137175604, 137175605, 137175606, 137175607, 137175608, 137175609, 137175610,
137175611, 137175612, 137175613, 137175614, 137175615, 137175616, 137175617,
137175618, 137175619, 137175620, 137175621, 137175622, 137175623, 137175624,
137175625, 137175626, 137175627, 137175628, 137175629, 137175630, 137175631,
137175632, 137175633, 137175634, 137175635, 137175636, 137175637, 137175638,
137175639, 137175640, 137175641, 137175642, 137175643, 137175644, 137175645,
137175646, 137175647, 137175648, 137175649, 137175650, 137175651, 137175652,
137175653, 137175654, 137175655, 137175656, 137175657, 137175658, 137175659,
137175660, 137175661, 137175662, 137175663, 137175664, 137175665, 137175666,
137175667, 137175668, 137175669, 137175670, 137175671, 137175672, 137175673,
137175674, 137175675, 137175676, 137175677, 137175678, 137175679, 137175680,
137175681, 137175682, 137175683, 137175684, 137175685, 137175686, 137175687,
137175688, 137175689, 137175690, 137175691, 137175692, 137175693, 137175694,
137175695, 137175696, 137175697, 137175698, 137175699, 137175700, 137175701,
137175702, 137175703, 137175704, 137175705, 137175706, 137175707, 137175708,
137175709, 137175710, 137175711, 137175712, 137175713, 137175714, 137175715,
137175716, 137175717, 137175718, 137175719, 137175720, 137175721, 137175722,
137175723, 137175724, 137175725, 137175726, 137175727, 137175728, 137175729,
137175730, 137175731, 137175732, 137175733, 137175734, 137175735, 137175736,
137175737, 137175738, 137175739, 137175740, 137175741, 137175742, 137175743,
137175744, 137175745, 137175746, 137175747, 137175748, 137175749, 137175750,
137175751, 137175783, 137175784, 137175785, 137175786, 137175787, 137175790,
137175793, 137175795, 137175799, 137175800, 137175802, 137175803, 137175804,
137175809, 137175810, 137175812, 137175813, 137175814, 137175818, 137175821,
137175822, 137175825, 137175827, 137175829, 137175830, 137175831, 137175835,
137175836, 137175837, 137175838, 137175839, 137175840, 137175882, 137175883,
137175884, 137175885, 137175886, 137175887, 137175889, 137175890, 137175891,
137175892, 137175893, 137175895, 137175896, 137175897, 137175898, 137175900,
137175927, 137175933, 137175936, 137175938, 137175942, 137175945, 137175952,
137175953, 137175954, 137175957, 137175960, 137175964, 137175965, 137175968,
137175974, 137175976, 137175980, 137175981, 137175993, 137175994, 137175998,
137176000, 137176002, 137176004, 137176006, 137176008, 137176010, 137176011,
137176014, 137176015, 137176017, 137176019, 137176029, 137176030, 137176031,
137176032, 137176034, 137176035, 137176036, 137176037, 137176038, 137176039,
137176042, 137176043, 137176047, 137176048, 137176049, 137176051, 137176052,
137176060, 137176061, 137176063, 137176067, 137176068, 137176069, 137176071,
137176084, 137176086, 137176087, 137176093, 137176094, 137176095, 137176096,
137176097, 137176098, 137176100, 137176101, 137176103, 137176107, 137176110,
137176111, 137176112, 137176113, 137176115, 137176117, 137176118, 137176119,
137176120, 137176121, 137176124, 137176127, 137176128, 137176129, 137176131,
137176132, 137176134, 137176136, 137176137, 137176138, 137176144, 137176145,
137176146, 137176147, 137176150, 137176156, 137176157, 137176158, 137176159,
137176160, 137176161, 137176162, 137176163, 137176164, 137176165, 137176166,
137176167, 137176169, 137176170, 137176171, 137176172, 137176173, 137176175,
137176176, 137176177, 137176179, 137176180, 137176181, 137176182, 137176183,
137176184, 137176185, 137176186, 137176187, 137176188, 137176189, 137176190,
137176191, 137176192, 137176193, 137176194, 137176195, 137176196, 137176197,
137176198, 137176199, 137176200, 137176201, 137176202, 137176203, 137176204,
137176205}
-------------------------------------
-------------------------------------
count : 128
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175208, 137175209, 137175210, 137175212, 137175215, 137175216, 137175217,
137175220, 137175221, 137175222, 137175223, 137175224, 137175225, 137175226,
137175227, 137175228, 137175231, 137175234, 137175236, 137175238, 137175239,
137175241, 137175242, 137175243, 137175244, 137175245, 137175289, 137175290,
137175291, 137175293, 137175295, 137175297, 137175300, 137175301, 137175302,
137175305, 137175306, 137175307, 137175308, 137175312, 137175314, 137175315,
137175316, 137175319, 137175320, 137175321, 137175322, 137175342, 137175345,
137175362, 137175788, 137175794, 137175796, 137175797, 137175798, 137175801,
137175807, 137175815, 137175816, 137175820, 137175823, 137175826, 137175833,
137175834, 137175881, 137175888, 137175894, 137175899, 137175917, 137175918,
137175919, 137175920, 137175922, 137175926, 137175929, 137175935, 137175937,
137175943, 137175946, 137175950, 137175956, 137175958, 137175959, 137175962,
137175963, 137175969, 137175970, 137175971, 137175972, 137175973, 137175975,
137175989, 137175990, 137175991, 137175992, 137175996, 137175997, 137175999,
137176005, 137176007, 137176018, 137176023, 137176027, 137176028, 137176033,
137176040, 137176044, 137176058, 137176062, 137176065, 137176073, 137176074,
137176077, 137176088, 137176090, 137176099, 137176114, 137176123, 137176126,
137176130, 137176149, 137176154, 137259574, 137308767, 137308769, 137335083,
137355354, 137355355}
-------------------------------------
-------------------------------------
count : 8
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175249, 137175279, 137175525, 137175764, 137175908, 137190303, 137230744,
137234252}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Tuesday, 30 July 2024 04:51PM
Process ID: 10352
Host: openff-qca-qm-lw-standard-7cb547f4c-rc4p9
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 6.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0],
[14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0],
[22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0],
[30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0],
[33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0],
[38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0],
[42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0],
[45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-3.400408435548886, 9.37628388254642, -11.942374721826985, -5.522989672730654,
9.597201754027582, -10.375617961875676, -6.620516784601303, 11.879695494488022,
-10.029098991436856, -8.667575098454725, 11.982865427337885, -8.495577093989471,
-9.812009749365883, 10.09513036445266, -7.221674040264687, -8.634812056492567,
7.888948855168195, -7.645065473544356, -6.5285964714653115, 7.489895171625814,
-9.161542199019769, -5.845662120330591, 4.984938555546723, -9.147777354225841,
-7.5062392325365215, 3.88684203939947, -7.650934910108945, -9.235073373174574,
5.562179959407522, -6.692891065540256, -11.316574889897787, 4.945689176783908,
-4.985851570828675, -12.87615014741452, 6.265358385245915, -5.482119932482179,
-10.623722806601236, 5.075136685233417, -2.198078112499819, -10.802276224654143,
7.560138702767809, -1.2449908760799664, -9.259490948721426, 8.275883751032907,
1.3911807678395918, -9.891970210507568, 11.058660340171231, 1.8156589695887817,
-6.482587490803736, 7.78011190098464, 0.7660685373843571, -10.36635421994864,
6.501424943982401, 3.382098212443485, -8.699673500559525, 4.374479381323905,
-1.8757110020165928, -12.54669710636574, 3.280412853397456, -1.0497154972195637,
-14.93937635919723, 4.516592297101259, -0.8698976251769291, -12.028759891542403,
2.6214864928297863, 0.8399384651297248, -12.715195823605127, 1.2088431038721985,
-3.0485632766182444, -10.824943935358055, -0.9148807365023689, -2.6131622640122765,
-11.099356176366502, -2.7419538415426197, -4.5523314325541, -10.433517342597073,
-5.701132933054593, -3.9299697131672806, -7.472599551937301, -5.303660781956356,
-3.1266865430006328, -5.677328406619857, -6.865901638891921, -1.152271399011055,
-3.0920975554801786, -5.192368911170349, -1.486112262175774, -3.2161097165453594,
-2.5862938474709796, -0.8780292776057889, -0.6471658504491694, -1.3629301463136585,
-1.2999614737227057, 0.7912319813360583, -2.337320668515922, -0.1672836169823257,
-0.6710803090130225, 1.469396381224391, -0.7900756239152024, 1.8307593177885737,
2.2611864047576646, -0.1513398966967787, -1.933549439905742, 2.0483588562594917,
0.7416335746236812, -1.389443614051574, 2.538752535473842, -3.3510320887898475,
-0.6495512706600316, 5.089581432853581, -3.663352019270431, -3.438489060037607,
2.4024855019677123, -3.6386709396087062, 0.02562686057211188, 0.7794904440952487,
-5.140493440806507, 2.023940508325664, 1.3791015025647682, -5.499233182584808,
-1.1522265983893603, 0.6401258331341023, -7.731800786304764, -0.3733797150419084,
2.2974394926948722, -9.495590752090997, -1.4109527654895302, 2.2262077713126205,
-11.899231597921695, -3.252454314783855, 0.4253783053458014, -12.440209821594916,
-4.027377071946955, -1.2747858782020411, -10.573982329167878, -5.9422639500534356,
-3.192033442629211, -11.062587562132645, -7.00263522274237, -3.2952784867876126,
-13.466734459634926, -6.637768210947851, -4.673772359889115, -9.38801862654427,
-2.9240511480191054, -1.11647273544907, -8.20006840375715, 0.04321611562067038,
-1.6565293726707262, -3.930831429775883, -5.2072179195263715, -9.47812452460948,
-2.2060885944227544, -6.675482797613493, -6.512090842888014, 1.5015430746458258,
-10.545113627547922, -7.1776468950544015, -6.372295327146622, -11.911979244919406,
-6.55316857953625, -1.6380434375779012, -14.62972625603851, 0.4212245874181728,
-3.188788033883419, -12.140443537381127, 2.398399875919498, -5.44486239634264,
-2.7370935761698343, 10.898947834259099, -12.886390007190244, -2.626513867422292,
7.662339114454361, -12.279825321731407, -9.4993869884096, 13.842701169648256,
-8.259908031904514, -7.554673924499502, 1.8958162652414752, -7.191647341753341,
-14.679854806163755, 5.978967104809256, 0.20418397109070544, -11.167769061115154,
-1.8090046530267847, -0.7858677368651668, -8.903542916135416, -0.1640988943514565,
-2.666230861038284, -4.644582715131969, -1.6921137559966246, -2.0791593757671474,
-3.782516650938462, -2.3957922607948583, 1.1033013026493312, 1.7411995430025995,
4.064088214810692, 0.1579175679371288, -1.496922843646237, 6.068001095222784,
-2.355988241742889, 1.0653090233188833, 3.6444613227230915, -8.942735117805244,
-0.7977583010885466, 3.5551408122101162, -13.334865060200658, -4.0731758749080065,
0.3594263193708741, -14.320582297561696, -6.525793050715708, -2.0817089546989735,
-14.868676992906002, -8.364659607782057, -4.573715378630447, -13.89473944697829,
-3.4150741194834264, -2.364313767808558, -6.651293738663904],
'id': 122268017,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]',
'molecular_formula': 'C21H25N7O17P3',
'molecule_hash': '62a6be1d342991b0f054101e65061dc74b11bd54'},
'molecular_charge': -3.0,
'molecular_multiplicity': 1,
'name': 'C21H25N7O17P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H',
'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H',
'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpn9k83uur_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-rc4p9
*** at Tue Jul 30 16:51:44 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 6144 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -3, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -3.400408435549 9.376283882546 -11.942374721827 14.003074004430
C -5.522989672731 9.597201754028 -10.375617961876 12.000000000000
N -6.620516784601 11.879695494488 -10.029098991437 14.003074004430
C -8.667575098455 11.982865427338 -8.495577093989 12.000000000000
N -9.812009749366 10.095130364453 -7.221674040265 14.003074004430
C -8.634812056493 7.888948855168 -7.645065473544 12.000000000000
C -6.528596471465 7.489895171626 -9.161542199020 12.000000000000
N -5.845662120331 4.984938555547 -9.147777354226 14.003074004430
C -7.506239232537 3.886842039399 -7.650934910109 12.000000000000
N -9.235073373175 5.562179959408 -6.692891065540 14.003074004430
C -11.316574889898 4.945689176784 -4.985851570829 12.000000000000
H -12.876150147415 6.265358385246 -5.482119932482 1.007825032230
C -10.623722806601 5.075136685233 -2.198078112500 12.000000000000
O -10.802276224654 7.560138702768 -1.244990876080 15.994914619570
P -9.259490948721 8.275883751033 1.391180767840 30.973761998420
O -9.891970210508 11.058660340171 1.815658969589 15.994914619570
O -6.482587490804 7.780111900985 0.766068537384 15.994914619570
O -10.366354219949 6.501424943982 3.382098212443 15.994914619570
H -8.699673500560 4.374479381324 -1.875711002017 1.007825032230
C -12.546697106366 3.280412853397 -1.049715497220 12.000000000000
O -14.939376359197 4.516592297101 -0.869897625177 15.994914619570
H -12.028759891542 2.621486492830 0.839938465130 1.007825032230
C -12.715195823605 1.208843103872 -3.048563276618 12.000000000000
C -10.824943935358 -0.914880736502 -2.613162264012 12.000000000000
O -11.099356176367 -2.741953841543 -4.552331432554 15.994914619570
P -10.433517342597 -5.701132933055 -3.929969713167 30.973761998420
O -7.472599551937 -5.303660781956 -3.126686543001 15.994914619570
P -5.677328406620 -6.865901638892 -1.152271399011 30.973761998420
O -3.092097555480 -5.192368911170 -1.486112262176 15.994914619570
C -3.216109716545 -2.586293847471 -0.878029277606 12.000000000000
C -0.647165850449 -1.362930146314 -1.299961473723 12.000000000000
H 0.791231981336 -2.337320668516 -0.167283616982 1.007825032230
C -0.671080309013 1.469396381224 -0.790075623915 12.000000000000
O 1.830759317789 2.261186404758 -0.151339896697 15.994914619570
H -1.933549439906 2.048358856259 0.741633574624 1.007825032230
C -1.389443614052 2.538752535474 -3.351032088790 12.000000000000
O -0.649551270660 5.089581432854 -3.663352019270 15.994914619570
H -3.438489060038 2.402485501968 -3.638670939609 1.007825032230
C 0.025626860572 0.779490444095 -5.140493440807 12.000000000000
H 2.023940508326 1.379101502565 -5.499233182585 1.007825032230
N -1.152226598389 0.640125833134 -7.731800786305 14.003074004430
C -0.373379715042 2.297439492695 -9.495590752091 12.000000000000
C -1.410952765490 2.226207771313 -11.899231597922 12.000000000000
C -3.252454314784 0.425378305346 -12.440209821595 12.000000000000
C -4.027377071947 -1.274785878202 -10.573982329168 12.000000000000
C -5.942263950053 -3.192033442629 -11.062587562133 12.000000000000
N -7.002635222742 -3.295278486788 -13.466734459635 14.003074004430
O -6.637768210948 -4.673772359889 -9.388018626544 15.994914619570
C -2.924051148019 -1.116472735449 -8.200068403757 12.000000000000
O 0.043216115621 -1.656529372671 -3.930831429776 15.994914619570
O -5.207217919526 -9.478124524609 -2.206088594423 15.994914619570
O -6.675482797613 -6.512090842888 1.501543074646 15.994914619570
O -10.545113627548 -7.177646895054 -6.372295327147 15.994914619570
O -11.911979244919 -6.553168579536 -1.638043437578 15.994914619570
H -14.629726256039 0.421224587418 -3.188788033883 1.007825032230
O -12.140443537381 2.398399875919 -5.444862396343 15.994914619570
H -2.737093576170 10.898947834259 -12.886390007190 1.007825032230
H -2.626513867422 7.662339114454 -12.279825321731 1.007825032230
H -9.499386988410 13.842701169648 -8.259908031905 1.007825032230
H -7.554673924500 1.895816265241 -7.191647341753 1.007825032230
H -14.679854806164 5.978967104809 0.204183971091 1.007825032230
H -11.167769061115 -1.809004653027 -0.785867736865 1.007825032230
H -8.903542916135 -0.164098894351 -2.666230861038 1.007825032230
H -4.644582715132 -1.692113755997 -2.079159375767 1.007825032230
H -3.782516650938 -2.395792260795 1.103301302649 1.007825032230
H 1.741199543003 4.064088214811 0.157917567937 1.007825032230
H -1.496922843646 6.068001095223 -2.355988241743 1.007825032230
H 1.065309023319 3.644461322723 -8.942735117805 1.007825032230
H -0.797758301089 3.555140812210 -13.334865060201 1.007825032230
H -4.073175874908 0.359426319371 -14.320582297562 1.007825032230
H -6.525793050716 -2.081708954699 -14.868676992906 1.007825032230
H -8.364659607782 -4.573715378630 -13.894739446978 1.007825032230
H -3.415074119483 -2.364313767809 -6.651293738664 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00152 B = 0.00076 C = 0.00070 [cm^-1]
Rotational constants: A = 45.50277 B = 22.87698 C = 20.98682 [MHz]
Nuclear repulsion = 7929.489981795893073
Charge = -3
Multiplicity = 1
Electrons = 384
Nalpha = 192
Nbeta = 192
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 344
Number of basis functions: 734
Number of Cartesian functions: 782
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 1461340
Total Blocks = 10052
Max Points = 256
Max Functions = 474
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10, 41, 47 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 15, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
==> DiskDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 4
Integrals threads: 4
Memory [MiB]: 4147
Algorithm: Disk
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 1389
Number of basis functions: 4257
Number of Cartesian functions: 5066
Spherical Harmonics?: true
Max angular momentum: 4
Cached 4.0% of DFT collocation blocks in 0.438 [GiB].
Minimum eigenvalue in the overlap matrix is 6.7741171014E-04.
Reciprocal condition number of the overlap matrix is 9.5008449047E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 734 734
-------------------------
Total 734 734
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -3501.80525415446118 -3.50181e+03 0.00000e+00
@DF-RKS iter 1: -3498.76524019030467 3.04001e+00 3.57840e-03 DIIS/ADIIS
@DF-RKS iter 2: -3451.51927979023731 4.72460e+01 8.78735e-03 DIIS/ADIIS
@DF-RKS iter 3: -3438.28613066801336 1.32331e+01 9.56982e-03 DIIS/ADIIS
@DF-RKS iter 4: -3501.24393662824605 -6.29578e+01 1.59671e-03 DIIS/ADIIS
@DF-RKS iter 5: -3501.67323834022409 -4.29302e-01 1.07368e-03 DIIS/ADIIS
@DF-RKS iter 6: -3501.95394945868065 -2.80711e-01 3.79860e-04 DIIS/ADIIS
@DF-RKS iter 7: -3501.35802919564412 5.95920e-01 1.06218e-03 DIIS/ADIIS
@DF-RKS iter 8: -3501.96851253113073 -6.10483e-01 3.87145e-04 DIIS/ADIIS
@DF-RKS iter 9: -3501.46315948709025 5.05353e-01 8.76279e-04 DIIS/ADIIS
@DF-RKS iter 10: -3501.97927256148205 -5.16113e-01 2.85318e-04 DIIS/ADIIS
@DF-RKS iter 11: -3501.98827454837419 -9.00199e-03 2.54399e-04 DIIS/ADIIS
@DF-RKS iter 12: -3501.98399322997057 4.28132e-03 2.62225e-04 DIIS/ADIIS
@DF-RKS iter 13: -3501.46198500553919 5.22008e-01 8.79560e-04 DIIS/ADIIS
@DF-RKS iter 14: -3501.45993890831051 2.04610e-03 8.80614e-04 DIIS/ADIIS
@DF-RKS iter 15: -3501.46144035732686 -1.50145e-03 8.78273e-04 DIIS/ADIIS
@DF-RKS iter 16: -3501.98964154432679 -5.28201e-01 2.39702e-04 DIIS/ADIIS
@DF-RKS iter 17: -3501.45179221249600 5.37849e-01 8.96028e-04 DIIS/ADIIS
@DF-RKS iter 18: -3501.43778864044998 1.40036e-02 9.19675e-04 DIIS/ADIIS
@DF-RKS iter 19: -3501.44478881770965 -7.00018e-03 9.10419e-04 DIIS/ADIIS
@DF-RKS iter 20: -3501.43322217808054 1.15666e-02 9.28789e-04 DIIS/ADIIS
@DF-RKS iter 21: -3501.45709889671843 -2.38767e-02 8.88165e-04 DIIS/ADIIS
@DF-RKS iter 22: -3501.45093914130484 6.15976e-03 8.98853e-04 DIIS/ADIIS
@DF-RKS iter 23: -3501.47828748285383 -2.73483e-02 8.82010e-04 DIIS/ADIIS
@DF-RKS iter 24: -3501.99694445757859 -5.18657e-01 2.22589e-04 DIIS/ADIIS
@DF-RKS iter 25: -3501.57327949133241 4.23665e-01 8.59244e-04 DIIS/ADIIS
@DF-RKS iter 26: -3501.46220375332905 1.11076e-01 8.98065e-04 DIIS/ADIIS
@DF-RKS iter 27: -3501.45901754574379 3.18621e-03 9.06484e-04 DIIS/ADIIS
@DF-RKS iter 28: -3501.46861854590452 -9.60100e-03 9.02847e-04 DIIS/ADIIS
@DF-RKS iter 29: -3501.48557447852318 -1.69559e-02 8.95557e-04 DIIS/ADIIS
@DF-RKS iter 30: -3501.48447209485903 1.10238e-03 8.95551e-04 DIIS/ADIIS
@DF-RKS iter 31: -3501.50274651231530 -1.82744e-02 8.89765e-04 DIIS/ADIIS
@DF-RKS iter 32: -3501.46581690074936 3.69296e-02 9.00109e-04 DIIS/ADIIS
@DF-RKS iter 33: -3501.47059034020504 -4.77344e-03 8.99897e-04 DIIS/ADIIS
@DF-RKS iter 34: -3501.47009173952210 4.98601e-04 8.98755e-04 DIIS/ADIIS
@DF-RKS iter 35: -3497.59551676783394 3.87457e+00 2.86370e-03 DIIS/ADIIS
@DF-RKS iter 36: -3501.79431720455295 -4.19880e+00 8.51346e-04 DIIS/ADIIS
@DF-RKS iter 37: -3501.89607532069613 -1.01758e-01 5.76591e-04 DIIS/ADIIS
@DF-RKS iter 38: -3501.93847156245329 -4.23962e-02 4.43639e-04 DIIS/ADIIS
@DF-RKS iter 39: -3501.96461691105969 -2.61453e-02 3.52365e-04 DIIS/ADIIS
@DF-RKS iter 40: -3501.99100931608564 -2.63924e-02 2.51019e-04 DIIS/ADIIS
@DF-RKS iter 41: -3501.43894200081058 5.52067e-01 9.15277e-04 DIIS/ADIIS
@DF-RKS iter 42: -3501.44151126326915 -2.56926e-03 9.10954e-04 DIIS/ADIIS
@DF-RKS iter 43: -3501.43896622566626 2.54504e-03 9.15146e-04 DIIS/ADIIS
@DF-RKS iter 44: -3501.43727830052330 1.68793e-03 9.17707e-04 DIIS/ADIIS
@DF-RKS iter 45: -3501.40490534042738 3.23730e-02 9.70473e-04 DIIS/ADIIS
@DF-RKS iter 46: -3501.40512903276567 -2.23692e-04 9.69709e-04 DIIS/ADIIS
@DF-RKS iter 47: -3501.98040788535445 -5.75279e-01 2.70925e-04 DIIS/ADIIS
@DF-RKS iter 48: -3501.44838475168899 5.32023e-01 9.00544e-04 DIIS/ADIIS
@DF-RKS iter 49: -3501.98632593438333 -5.37941e-01 2.51102e-04 DIIS/ADIIS
@DF-RKS iter 50: -3501.98679707104611 -4.71137e-04 2.50103e-04 DIIS/ADIIS
@DF-RKS iter 51: -3501.98655221206172 2.44859e-04 2.59753e-04 DIIS/ADIIS
@DF-RKS iter 52: -3501.99224951187853 -5.69730e-03 2.33759e-04 DIIS/ADIIS
@DF-RKS iter 53: -3501.46114231797264 5.31107e-01 8.89981e-04 DIIS/ADIIS
@DF-RKS iter 54: -3501.47117004153233 -1.00277e-02 8.93944e-04 DIIS/ADIIS
@DF-RKS iter 55: -3501.46461663529453 6.55341e-03 8.97081e-04 DIIS/ADIIS
@DF-RKS iter 56: -3501.45910616189121 5.51047e-03 8.97299e-04 DIIS/ADIIS
@DF-RKS iter 57: -3501.44720441000527 1.19018e-02 9.09316e-04 DIIS/ADIIS
@DF-RKS iter 58: -3501.43326081459463 1.39436e-02 9.27993e-04 DIIS/ADIIS
@DF-RKS iter 59: -3501.45752994637724 -2.42691e-02 8.97318e-04 DIIS/ADIIS
@DF-RKS iter 60: -3501.45861851095742 -1.08856e-03 8.96936e-04 DIIS/ADIIS
@DF-RKS iter 61: -3501.47845517990027 -1.98367e-02 8.84668e-04 DIIS/ADIIS
@DF-RKS iter 62: -3501.47467062120722 3.78456e-03 8.86694e-04 DIIS/ADIIS
@DF-RKS iter 63: -3497.42948779959534 4.04518e+00 2.88026e-03 DIIS/ADIIS
@DF-RKS iter 64: -3501.75606829897197 -4.32658e+00 9.12543e-04 DIIS/ADIIS
@DF-RKS iter 65: -3501.87598167649867 -1.19913e-01 6.17718e-04 DIIS/ADIIS
@DF-RKS iter 66: -3501.93006112433568 -5.40794e-02 4.74638e-04 DIIS/ADIIS
@DF-RKS iter 67: -3501.95308916676049 -2.30280e-02 3.91957e-04 DIIS/ADIIS
@DF-RKS iter 68: -3501.44179962366115 5.11290e-01 9.10490e-04 DIIS/ADIIS
@DF-RKS iter 69: -3501.43281425864598 8.98537e-03 9.23012e-04 DIIS/ADIIS
@DF-RKS iter 70: -3501.43351966936734 -7.05411e-04 9.21184e-04 DIIS/ADIIS
@DF-RKS iter 71: -3501.43506385649926 -1.54419e-03 9.20443e-04 DIIS/ADIIS
@DF-RKS iter 72: -3501.43549987520737 -4.36019e-04 9.19484e-04 DIIS/ADIIS
@DF-RKS iter 73: -3501.43732559339878 -1.82572e-03 9.16559e-04 DIIS/ADIIS
@DF-RKS iter 74: -3501.43435971528515 2.96588e-03 9.17867e-04 DIIS/ADIIS
@DF-RKS iter 75: -3501.97955854171096 -5.45199e-01 2.97453e-04 DIIS/ADIIS
@DF-RKS iter 76: -3501.97945329575805 1.05246e-04 2.88152e-04 DIIS/ADIIS
@DF-RKS iter 77: -3501.98966714868629 -1.02139e-02 2.39640e-04 DIIS/ADIIS
@DF-RKS iter 78: -3501.99307198661063 -3.40484e-03 2.29556e-04 DIIS/ADIIS
@DF-RKS iter 79: -3501.42540278360639 5.67669e-01 9.42320e-04 DIIS/ADIIS
@DF-RKS iter 80: -3501.40668853267607 1.87143e-02 9.70487e-04 DIIS/ADIIS
@DF-RKS iter 81: -3501.39220530877765 1.44832e-02 9.93849e-04 DIIS/ADIIS
@DF-RKS iter 82: -3501.38480276558630 7.40254e-03 1.00436e-03 DIIS/ADIIS
@DF-RKS iter 83: -3501.38345430375966 1.34846e-03 1.00611e-03 DIIS/ADIIS
@DF-RKS iter 84: -3501.40367091020107 -2.02166e-02 9.73433e-04 DIIS/ADIIS
@DF-RKS iter 85: -3501.43000819050349 -2.63373e-02 9.33999e-04 DIIS/ADIIS
@DF-RKS iter 86: -3501.45381215863745 -2.38040e-02 8.93856e-04 DIIS/ADIIS
@DF-RKS iter 87: -3501.45659753536711 -2.78538e-03 8.90346e-04 DIIS/ADIIS
@DF-RKS iter 88: -3501.44739638401416 9.20115e-03 9.03943e-04 DIIS/ADIIS
@DF-RKS iter 89: -3498.08010197383055 3.36729e+00 2.63356e-03 DIIS/ADIIS
@DF-RKS iter 90: -3501.76464194694154 -3.68454e+00 8.76178e-04 DIIS/ADIIS
@DF-RKS iter 91: -3501.87396008637506 -1.09318e-01 6.22154e-04 DIIS/ADIIS
@DF-RKS iter 92: -3501.91726348221346 -4.33034e-02 5.05452e-04 DIIS/ADIIS
@DF-RKS iter 93: -3501.95604899598902 -3.87855e-02 3.82763e-04 DIIS/ADIIS
@DF-RKS iter 94: -3501.42184095186803 5.34208e-01 9.39422e-04 DIIS/ADIIS
@DF-RKS iter 95: -3501.42196957058104 -1.28619e-04 9.39306e-04 DIIS/ADIIS
@DF-RKS iter 96: -3501.42460686810637 -2.63730e-03 9.35172e-04 DIIS/ADIIS
@DF-RKS iter 97: -3501.42659743826425 -1.99057e-03 9.32162e-04 DIIS/ADIIS
@DF-RKS iter 98: -3501.43749137944815 -1.08939e-02 9.14912e-04 DIIS/ADIIS
@DF-RKS iter 99: -3501.44387860833422 -6.38723e-03 9.04875e-04 DIIS/ADIIS
@DF-RKS iter 100: -3501.44432135447687 -4.42746e-04 9.03165e-04 DIIS/ADIIS
@DF-RKS iter 101: -3501.97130630825404 -5.26985e-01 3.23444e-04 DIIS/ADIIS
@DF-RKS iter 102: -3501.97375140027816 -2.44509e-03 3.14020e-04 DIIS/ADIIS
@DF-RKS iter 103: -3501.97056394072433 3.18746e-03 3.27815e-04 DIIS/ADIIS
@DF-RKS iter 104: -3501.97182624994593 -1.26231e-03 3.21832e-04 DIIS/ADIIS
@DF-RKS iter 105: -3501.97142677381862 3.99476e-04 3.21317e-04 DIIS/ADIIS
@DF-RKS iter 106: -3501.97903647389103 -7.60970e-03 2.90585e-04 DIIS/ADIIS
@DF-RKS iter 107: -3501.97793515818694 1.10132e-03 2.93310e-04 DIIS/ADIIS
@DF-RKS iter 108: -3501.44920658288856 5.28729e-01 8.95677e-04 DIIS/ADIIS
@DF-RKS iter 109: -3501.44889618951765 3.10393e-04 8.95953e-04 DIIS/ADIIS
@DF-RKS iter 110: -3501.44803520034839 8.60989e-04 8.96110e-04 DIIS/ADIIS
@DF-RKS iter 111: -3501.45088073658007 -2.84554e-03 8.92024e-04 DIIS/ADIIS
@DF-RKS iter 112: -3502.01209646439929 -5.61216e-01 1.88235e-04 DIIS/ADIIS
@DF-RKS iter 113: -3501.44472051609318 5.67376e-01 9.15875e-04 DIIS/ADIIS
@DF-RKS iter 114: -3501.42492001554729 1.98005e-02 9.46154e-04 DIIS/ADIIS
@DF-RKS iter 115: -3501.47659154045323 -5.16715e-02 9.05553e-04 DIIS/ADIIS
@DF-RKS iter 116: -3501.49716987095644 -2.05783e-02 8.97457e-04 DIIS/ADIIS
@DF-RKS iter 117: -3501.48095983933808 1.62100e-02 9.03484e-04 DIIS/ADIIS
@DF-RKS iter 118: -3501.45882818604923 2.21317e-02 9.30539e-04 DIIS/ADIIS
@DF-RKS iter 119: -3501.46891714200183 -1.00890e-02 9.23604e-04 DIIS/ADIIS
@DF-RKS iter 120: -3501.50542862278235 -3.65115e-02 9.06112e-04 DIIS/ADIIS
@DF-RKS iter 121: -3501.46023287022172 4.51958e-02 9.34019e-04 DIIS/ADIIS
@DF-RKS iter 122: -3501.60395354757338 -1.43721e-01 8.67704e-04 DIIS/ADIIS
@DF-RKS iter 123: -3501.51314056527735 9.08130e-02 1.35125e-03 DIIS/ADIIS
@DF-RKS iter 124: -3501.88198714908549 -3.68847e-01 6.05064e-04 DIIS/ADIIS
@DF-RKS iter 125: -3501.92294027611479 -4.09531e-02 4.93222e-04 DIIS/ADIIS
@DF-RKS iter 126: -3501.95246386218105 -2.95236e-02 4.03428e-04 DIIS/ADIIS
@DF-RKS iter 127: -3501.97293070539399 -2.04668e-02 3.19244e-04 DIIS/ADIIS
@DF-RKS iter 128: -3501.43220540314496 5.40725e-01 9.25367e-04 DIIS/ADIIS
@DF-RKS iter 129: -3501.44681799067030 -1.46126e-02 9.02861e-04 DIIS/ADIIS
@DF-RKS iter 130: -3501.42066179877975 2.61562e-02 9.42546e-04 DIIS/ADIIS
@DF-RKS iter 131: -3501.42446600143694 -3.80420e-03 9.36964e-04 DIIS/ADIIS
@DF-RKS iter 132: -3501.43177725891064 -7.31126e-03 9.25636e-04 DIIS/ADIIS
@DF-RKS iter 133: -3501.44295898776136 -1.11817e-02 9.07141e-04 DIIS/ADIIS
@DF-RKS iter 134: -3501.97629935344048 -5.33340e-01 3.02917e-04 DIIS/ADIIS
@DF-RKS iter 135: -3501.97739064631651 -1.09129e-03 3.03490e-04 DIIS/ADIIS
@DF-RKS iter 136: -3501.98303492595551 -5.64428e-03 2.79952e-04 DIIS/ADIIS
@DF-RKS iter 137: -3501.97777102573355 5.26390e-03 2.96333e-04 DIIS/ADIIS
@DF-RKS iter 138: -3501.97958788385995 -1.81686e-03 2.89960e-04 DIIS/ADIIS
@DF-RKS iter 139: -3501.97965537913751 -6.74953e-05 2.84012e-04 DIIS/ADIIS
@DF-RKS iter 140: -3502.00452926352409 -2.48739e-02 1.98313e-04 DIIS/ADIIS
@DF-RKS iter 141: -3501.45853594130813 5.45993e-01 9.02289e-04 DIIS/ADIIS
@DF-RKS iter 142: -3501.44698384614640 1.15521e-02 9.25600e-04 DIIS/ADIIS
@DF-RKS iter 143: -3501.43293218818371 1.40517e-02 9.47013e-04 DIIS/ADIIS
@DF-RKS iter 144: -3501.45896638825661 -2.60342e-02 9.05903e-04 DIIS/ADIIS
@DF-RKS iter 145: -3501.55354356384350 -9.45772e-02 8.77481e-04 DIIS/ADIIS
@DF-RKS iter 146: -3501.51833057630802 3.52130e-02 9.06120e-04 DIIS/ADIIS
@DF-RKS iter 147: -3501.46906385947750 4.92667e-02 9.38393e-04 DIIS/ADIIS
@DF-RKS iter 148: -3501.45038123756876 1.86826e-02 9.53585e-04 DIIS/ADIIS
@DF-RKS iter 149: -3501.43707128932374 1.33099e-02 9.66236e-04 DIIS/ADIIS
@DF-RKS iter 150: -3501.64005907562023 -2.02988e-01 8.37293e-04 DIIS/ADIIS
@DF-RKS iter 151: -3501.60534296113519 3.47161e-02 1.14017e-03 DIIS/ADIIS
@DF-RKS iter 152: -3501.84732650487285 -2.41984e-01 6.81328e-04 DIIS/ADIIS
@DF-RKS iter 153: -3501.88918739703513 -4.18609e-02 5.84802e-04 DIIS/ADIIS
@DF-RKS iter 154: -3501.95518084916466 -6.59935e-02 3.85206e-04 DIIS/ADIIS
@DF-RKS iter 155: -3501.40282988723311 5.52351e-01 9.69304e-04 DIIS/ADIIS
@DF-RKS iter 156: -3501.41810937621221 -1.52795e-02 9.46011e-04 DIIS/ADIIS
@DF-RKS iter 157: -3501.42915002389100 -1.10406e-02 9.28823e-04 DIIS/ADIIS
@DF-RKS iter 158: -3501.43533660528874 -6.18658e-03 9.19594e-04 DIIS/ADIIS
@DF-RKS iter 159: -3501.44937122873398 -1.40346e-02 8.98128e-04 DIIS/ADIIS
@DF-RKS iter 160: -3501.43990164378783 9.46958e-03 9.12375e-04 DIIS/ADIIS
@DF-RKS iter 161: -3501.43918983186495 7.11812e-04 9.13747e-04 DIIS/ADIIS
@DF-RKS iter 162: -3501.97581570756211 -5.36626e-01 3.26621e-04 DIIS/ADIIS
@DF-RKS iter 163: -3501.97340956881544 2.40614e-03 3.13634e-04 DIIS/ADIIS
@DF-RKS iter 164: -3501.97176539335715 1.64418e-03 3.20108e-04 DIIS/ADIIS
@DF-RKS iter 165: -3501.97569220538435 -3.92681e-03 3.06726e-04 DIIS/ADIIS
@DF-RKS iter 166: -3501.97763289078875 -1.94069e-03 2.95332e-04 DIIS/ADIIS
@DF-RKS iter 167: -3501.98069216862950 -3.05928e-03 2.82935e-04 DIIS/ADIIS
@DF-RKS iter 168: -3501.43594420638556 5.44748e-01 9.21734e-04 DIIS/ADIIS
@DF-RKS iter 169: -3501.42105387334914 1.48903e-02 9.44545e-04 DIIS/ADIIS
@DF-RKS iter 170: -3501.40719387669424 1.38600e-02 9.66439e-04 DIIS/ADIIS
@DF-RKS iter 171: -3501.40849139138163 -1.29751e-03 9.64823e-04 DIIS/ADIIS
@DF-RKS iter 172: -3501.42140142376593 -1.29100e-02 9.43845e-04 DIIS/ADIIS
@DF-RKS iter 173: -3501.43867085729335 -1.72694e-02 9.15813e-04 DIIS/ADIIS
@DF-RKS iter 174: -3501.44651100759211 -7.84015e-03 9.03594e-04 DIIS/ADIIS
@DF-RKS iter 175: -3501.99103225966383 -5.44521e-01 2.42772e-04 DIIS/ADIIS
@DF-RKS iter 176: -3501.98594998111594 5.08228e-03 2.55370e-04 DIIS/ADIIS
@DF-RKS iter 177: -3502.00214482247839 -1.61948e-02 2.09605e-04 DIIS/ADIIS
@DF-RKS iter 178: -3501.98698961658238 1.51552e-02 2.58702e-04 DIIS/ADIIS
@DF-RKS iter 179: -3501.99501184985093 -8.02223e-03 2.27346e-04 DIIS/ADIIS
@DF-RKS iter 180: -3501.50104174753369 4.93970e-01 8.78820e-04 DIIS/ADIIS
@DF-RKS iter 181: -3502.03144608713274 -5.30404e-01 5.30417e-05 DIIS
@DF-RKS iter 182: -3502.02601652088242 5.42957e-03 1.19067e-04 DIIS/ADIIS
@DF-RKS iter 183: -3502.00158035260802 2.44362e-02 2.62386e-04 DIIS/ADIIS
@DF-RKS iter 184: -3502.00265066763859 -1.07032e-03 2.57740e-04 DIIS/ADIIS
@DF-RKS iter 185: -3502.00021588065692 2.43479e-03 2.68377e-04 DIIS/ADIIS
@DF-RKS iter 186: -3502.01816661409748 -1.79507e-02 1.77007e-04 DIIS/ADIIS
@DF-RKS iter 187: -3502.02750324153885 -9.33663e-03 1.03537e-04 DIIS/ADIIS
@DF-RKS iter 188: -3502.03185416443057 -4.35092e-03 3.47015e-05 DIIS
@DF-RKS iter 189: -3502.03197643115527 -1.22267e-04 3.04888e-05 DIIS
@DF-RKS iter 190: -3502.03231880222984 -3.42371e-04 1.44592e-05 DIIS
@DF-RKS iter 191: -3502.03241110268664 -9.23005e-05 4.35635e-06 DIIS
@DF-RKS iter 192: -3502.03241060818164 4.94505e-07 4.38538e-06 DIIS
@DF-RKS iter 193: -3502.03241794903442 -7.34085e-06 1.77367e-06 DIIS
@DF-RKS iter 194: -3502.03241952441522 -1.57538e-06 9.65190e-08 DIIS
@DF-RKS iter 195: -3502.03241950977144 1.46438e-08 2.01196e-07 DIIS
@DF-RKS iter 196: -3502.03241951624341 -6.47196e-09 1.67085e-07 DIIS
@DF-RKS iter 197: -3502.03241952940471 -1.31613e-08 2.94236e-08 DIIS
@DF-RKS iter 198: -3502.03241952855615 8.48559e-10 5.16339e-08 DIIS
@DF-RKS iter 199: -3502.03241952856797 -1.18234e-11 5.15014e-08 DIIS
@DF-RKS iter 200: -3502.03241952974940 -1.18143e-09 1.55771e-08 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176046}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors,
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.50.1 |
| openff.toolkit | 0.14.5 |
| basis_set_exchange | v0.9.1 |
| qcelemental | 0.27.1 |
| rdkit | 2023.09.2 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 65 | 122 | 0 | 131 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 9498 | 200 | 0 | 670 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 527
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
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137175238, 137175240, 137175243, 137175245, 137175246, 137175253, 137175254,
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137175616, 137175617, 137175618, 137175619, 137175620, 137175621, 137175622,
137175623, 137175624, 137175625, 137175626, 137175627, 137175628, 137175629,
137175630, 137175631, 137175632, 137175633, 137175634, 137175635, 137175636,
137175637, 137175638, 137175639, 137175640, 137175641, 137175642, 137175643,
137175644, 137175645, 137175646, 137175647, 137175648, 137175649, 137175650,
137175651, 137175652, 137175653, 137175654, 137175655, 137175656, 137175657,
137175658, 137175659, 137175660, 137175661, 137175662, 137175663, 137175664,
137175665, 137175666, 137175667, 137175668, 137175669, 137175670, 137175671,
137175672, 137175673, 137175674, 137175675, 137175676, 137175677, 137175678,
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137175686, 137175687, 137175688, 137175689, 137175690, 137175691, 137175692,
137175693, 137175694, 137175695, 137175696, 137175697, 137175698, 137175699,
137175700, 137175701, 137175702, 137175703, 137175704, 137175705, 137175706,
137175707, 137175708, 137175709, 137175710, 137175711, 137175712, 137175713,
137175714, 137175715, 137175716, 137175717, 137175718, 137175719, 137175720,
137175721, 137175722, 137175723, 137175724, 137175725, 137175726, 137175727,
137175728, 137175729, 137175730, 137175731, 137175732, 137175733, 137175734,
137175735, 137175736, 137175737, 137175738, 137175739, 137175740, 137175741,
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137175803, 137175804, 137175805, 137175809, 137175810, 137175812, 137175814,
137175815, 137175818, 137175821, 137175822, 137175825, 137175827, 137175829,
137175831, 137175832, 137175833, 137175836, 137175837, 137175838, 137175839,
137175881, 137175882, 137175883, 137175884, 137175886, 137175887, 137175888,
137175889, 137175890, 137175891, 137175892, 137175893, 137175894, 137175896,
137175897, 137175898, 137175899, 137175900, 137175916, 137175921, 137175923,
137175927, 137175931, 137175933, 137175936, 137175938, 137175942, 137175943,
137175945, 137175951, 137175952, 137175953, 137175954, 137175956, 137175961,
137175964, 137175965, 137175968, 137175971, 137175973, 137175974, 137175975,
137175976, 137175977, 137175978, 137175979, 137175980, 137175981, 137175982,
137175983, 137175984, 137175993, 137175994, 137175995, 137175997, 137175998,
137176000, 137176002, 137176003, 137176004, 137176006, 137176008, 137176010,
137176011, 137176012, 137176014, 137176015, 137176017, 137176019, 137176020,
137176025, 137176029, 137176030, 137176031, 137176033, 137176034, 137176036,
137176037, 137176041, 137176042, 137176043, 137176048, 137176050, 137176051,
137176052, 137176054, 137176055, 137176056, 137176059, 137176060, 137176061,
137176063, 137176064, 137176066, 137176067, 137176068, 137176069, 137176071,
137176072, 137176075, 137176078, 137176084, 137176086, 137176087, 137176089,
137176091, 137176092, 137176093, 137176094, 137176095, 137176096, 137176097,
137176098, 137176100, 137176101, 137176102, 137176103, 137176107, 137176110,
137176113, 137176114, 137176115, 137176117, 137176118, 137176119, 137176120,
137176121, 137176124, 137176125, 137176127, 137176128, 137176130, 137176131,
137176132, 137176133, 137176134, 137176135, 137176136, 137176137, 137176138,
137176140, 137176141, 137176142, 137176143, 137176144, 137176145, 137176146,
137176147, 137176148, 137176150, 137176151, 137176152, 137176155, 137176156,
137176157, 137176158, 137176159, 137176160, 137176161, 137176163, 137176164,
137176165, 137176166, 137176167, 137176168, 137176169, 137176170, 137176171,
137176172, 137176173, 137176174, 137176175, 137176176, 137176177, 137176178,
137176179, 137176180, 137176181, 137176182, 137176183, 137176184, 137176185,
137176186, 137176187, 137176188, 137176189, 137176190, 137176191, 137176192,
137176193, 137176194, 137176195, 137176196, 137176197, 137176198, 137176199,
137176200, 137176201, 137176202, 137176203, 137176204, 137176205, 137308769,
137336858, 137355354}
-------------------------------------
-------------------------------------
count : 129
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175208, 137175212, 137175214, 137175215, 137175216, 137175217, 137175218,
137175219, 137175221, 137175223, 137175227, 137175229, 137175231, 137175232,
137175233, 137175241, 137175242, 137175244, 137175247, 137175289, 137175290,
137175293, 137175294, 137175295, 137175297, 137175301, 137175305, 137175306,
137175308, 137175311, 137175312, 137175315, 137175316, 137175317, 137175319,
137175321, 137175345, 137175788, 137175789, 137175794, 137175800, 137175801,
137175806, 137175807, 137175816, 137175817, 137175820, 137175823, 137175824,
137175826, 137175830, 137175835, 137175840, 137175885, 137175895, 137175917,
137175918, 137175919, 137175920, 137175922, 137175926, 137175929, 137175934,
137175935, 137175937, 137175939, 137175940, 137175946, 137175950, 137175957,
137175958, 137175959, 137175960, 137175962, 137175963, 137175969, 137175970,
137175987, 137175989, 137175990, 137175991, 137175992, 137175999, 137176005,
137176007, 137176013, 137176016, 137176018, 137176021, 137176023, 137176024,
137176027, 137176028, 137176032, 137176039, 137176040, 137176044, 137176045,
137176049, 137176058, 137176062, 137176065, 137176070, 137176073, 137176074,
137176076, 137176077, 137176079, 137176081, 137176083, 137176088, 137176090,
137176099, 137176108, 137176112, 137176116, 137176123, 137176129, 137176149,
137176154, 137252869, 137335083, 137335089, 137418504, 137419361, 137455383,
137455384, 137470220, 137482659}
-------------------------------------
-------------------------------------
count : 9
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175249, 137175365, 137175764, 137190303, 137230744, 137312640, 137333710,
137390443, 137395301}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 10-11-12 179.31
ids :
{137174839}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 31 July 2024 06:06PM
Process ID: 10272
Host: openff-qca-qm-lw-standard-7cb547f4c-r8j5t
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 6.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 31, 1.0], [0, 32, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 33, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 34, 1.0], [9, 10, 1.0], [10, 30, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 35, 1.0], [15, 16, 1.0],
[15, 17, 1.0], [15, 18, 1.0], [16, 36, 1.0], [18, 19, 1.0], [18, 29, 1.0], [18, 30, 1.0],
[19, 20, 1.0], [19, 37, 1.0], [19, 38, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 27, 1.0],
[21, 28, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 25, 1.0], [23, 26, 2.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-10.60877889, -5.36474276, -1.74228591, -9.109296629999998, -3.44758831, -0.67965833,
-9.93046144, -1.02262986, -0.6779574699999998, -8.40269842, 0.74240039, 0.3740098,
-6.11036771, 0.43611914, 1.45498951, -5.41765036, -2.0013882699999996, 1.3880259,
-6.77015061, -4.00597587, 0.38299852, -5.46028371, -6.227009059999999, 0.6585458699999999,
-3.35003072, -5.58435186, 1.80958247, -3.23662136, -3.0439206599999995, 2.29218091,
-1.1638810399999997, -1.71968337, 3.54684806, -0.37829915999999997, -3.0840933499999994,
4.94616678, 0.8443596399999999, -0.71842178, 1.75044473, 2.64438113, -2.58948843, 1.12639867,
-0.008565619999999998, -0.00395805, 0.00181675, 1.9508938, 1.43799954, 3.27754218,
3.62363909, 0.44915397, 5.14901692, 3.0099254, 2.79629144, 2.13363676, -0.3768675,
2.51960675, 4.58977557, -1.6649875599999997, 4.58915247, 3.06250252, -3.79221216, 5.46690448,
4.431228049999999, -4.69657791, 8.40451502, 4.09407155, -5.27968197, 8.394411079999998,
1.05968962, -6.29223143, 10.68463279, -0.7953975299999999, -6.44815497, 9.46763104,
-3.40320729, -4.25900511, 12.71305944, -0.5560579, -8.84184903, 11.42766935, 0.32393304,
-2.48431392, 10.14381291, 4.60346946, -7.17109628, 8.74113943, 5.487239859999999, 0.06763079,
3.23249503, 6.48824093, -2.13249553, 0.44531142999999995, 4.88308, -12.34550597, -4.96220846,
-2.43170098, -10.041109189999998, -7.18838283, -1.6658788599999999, -9.11931767,
2.6629616399999994, 0.3420064299999999, -1.84708208, -6.86388982, 2.33907191, 3.85876769,
-1.8174127299999998, -0.0192338, 4.93489637, -0.45455461, 4.24499539, -2.29001671, 3.843628,
1.2446616599999998, -0.36317227999999996, 6.15806068, 2.75482343],
'id': 122267940,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]',
'molecular_formula': 'C10H12N5O10P2',
'molecule_hash': '510c48db007c6c9560acdb49ca2b7ca9fc409dcd'},
'molecular_charge': -3.0,
'molecular_multiplicity': 1,
'name': 'C10H12N5O10P2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C',
'C', 'O', 'P', 'O', 'P', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpzbhb3v3x_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-r8j5t
*** at Wed Jul 31 18:06:48 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 18, 30, 32-39 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 21, 23, 25-29, 31 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 6144 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -3, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -10.608778890000 -5.364742760000 -1.742285910000 14.003074004430
C -9.109296630000 -3.447588310000 -0.679658330000 12.000000000000
N -9.930461440000 -1.022629860000 -0.677957470000 14.003074004430
C -8.402698420000 0.742400390000 0.374009800000 12.000000000000
N -6.110367710000 0.436119140000 1.454989510000 14.003074004430
C -5.417650360000 -2.001388270000 1.388025900000 12.000000000000
C -6.770150610000 -4.005975870000 0.382998520000 12.000000000000
N -5.460283710000 -6.227009060000 0.658545870000 14.003074004430
C -3.350030720000 -5.584351860000 1.809582470000 12.000000000000
N -3.236621360000 -3.043920660000 2.292180910000 14.003074004430
C -1.163881040000 -1.719683370000 3.546848060000 12.000000000000
H -0.378299160000 -3.084093350000 4.946166780000 1.007825032230
C 0.844359640000 -0.718421780000 1.750444730000 12.000000000000
O 2.644381130000 -2.589488430000 1.126398670000 15.994914619570
H -0.008565620000 -0.003958050000 0.001816750000 1.007825032230
C 1.950893800000 1.437999540000 3.277542180000 12.000000000000
O 3.623639090000 0.449153970000 5.149016920000 15.994914619570
H 3.009925400000 2.796291440000 2.133636760000 1.007825032230
C -0.376867500000 2.519606750000 4.589775570000 12.000000000000
C -1.664987560000 4.589152470000 3.062502520000 12.000000000000
O -3.792212160000 5.466904480000 4.431228050000 15.994914619570
P -4.696577910000 8.404515020000 4.094071550000 30.973761998420
O -5.279681970000 8.394411080000 1.059689620000 15.994914619570
P -6.292231430000 10.684632790000 -0.795397530000 30.973761998420
O -6.448154970000 9.467631040000 -3.403207290000 15.994914619570
O -4.259005110000 12.713059440000 -0.556057900000 15.994914619570
O -8.841849030000 11.427669350000 0.323933040000 15.994914619570
O -2.484313920000 10.143812910000 4.603469460000 15.994914619570
O -7.171096280000 8.741139430000 5.487239860000 15.994914619570
H 0.067630790000 3.232495030000 6.488240930000 1.007825032230
O -2.132495530000 0.445311430000 4.883080000000 15.994914619570
H -12.345505970000 -4.962208460000 -2.431700980000 1.007825032230
H -10.041109190000 -7.188382830000 -1.665878860000 1.007825032230
H -9.119317670000 2.662961640000 0.342006430000 1.007825032230
H -1.847082080000 -6.863889820000 2.339071910000 1.007825032230
H 3.858767690000 -1.817412730000 -0.019233800000 1.007825032230
H 4.934896370000 -0.454554610000 4.244995390000 1.007825032230
H -2.290016710000 3.843628000000 1.244661660000 1.007825032230
H -0.363172280000 6.158060680000 2.754823430000 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00489 B = 0.00222 C = 0.00183 [cm^-1]
Rotational constants: A = 146.46997 B = 66.41746 C = 54.99987 [MHz]
Nuclear repulsion = 3060.989401436357639
Charge = -3
Multiplicity = 1
Electrons = 220
Nalpha = 110
Nbeta = 110
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 190
Number of basis functions: 410
Number of Cartesian functions: 437
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 798996
Total Blocks = 5695
Max Points = 256
Max Functions = 311
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 18, 30, 32-39 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 21, 23, 25-29, 31 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 2.209 GiB; user supplied 2.209 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 4
Memory [MiB]: 2262
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 28.5140
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 773
Number of basis functions: 2377
Number of Cartesian functions: 2835
Spherical Harmonics?: true
Max angular momentum: 4
Cached 50.0% of DFT collocation blocks in 2.181 [GiB].
Minimum eigenvalue in the overlap matrix is 8.8798597236E-04.
Reciprocal condition number of the overlap matrix is 1.2614255077E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 410 410
-------------------------
Total 410 410
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2097.15772476451048 -2.09716e+03 0.00000e+00
@DF-RKS iter 1: -2095.13058313687270 2.02714e+00 5.11525e-03 DIIS/ADIIS
@DF-RKS iter 2: -2045.67808352302359 4.94525e+01 1.30088e-02 DIIS/ADIIS
@DF-RKS iter 3: -2024.55240055363743 2.11257e+01 1.77101e-02 DIIS/ADIIS
@DF-RKS iter 4: -2096.58033324127382 -7.20279e+01 2.52498e-03 DIIS/ADIIS
@DF-RKS iter 5: -2097.00165593647671 -4.21323e-01 1.42618e-03 DIIS/ADIIS
@DF-RKS iter 6: -2097.12906886475548 -1.27413e-01 7.70274e-04 DIIS/ADIIS
@DF-RKS iter 7: -2094.04113105200122 3.08794e+00 3.62375e-03 DIIS/ADIIS
@DF-RKS iter 8: -2096.64932360377725 -2.60819e+00 1.50453e-03 DIIS/ADIIS
@DF-RKS iter 9: -2097.16128963669826 -5.11966e-01 5.82496e-04 DIIS/ADIIS
@DF-RKS iter 10: -2096.66620008418386 4.95090e-01 1.49670e-03 DIIS/ADIIS
@DF-RKS iter 11: -2096.66985597730991 -3.65589e-03 1.47377e-03 DIIS/ADIIS
@DF-RKS iter 12: -2097.16827111478051 -4.98415e-01 4.69471e-04 DIIS/ADIIS
@DF-RKS iter 13: -2097.17150013607397 -3.22902e-03 4.34209e-04 DIIS/ADIIS
@DF-RKS iter 14: -2097.17664950381368 -5.14937e-03 3.75503e-04 DIIS/ADIIS
@DF-RKS iter 15: -2096.59478976912624 5.81860e-01 1.66597e-03 DIIS/ADIIS
@DF-RKS iter 16: -2096.59923978174493 -4.45001e-03 1.65440e-03 DIIS/ADIIS
@DF-RKS iter 17: -2096.63134481007046 -3.21050e-02 1.58068e-03 DIIS/ADIIS
@DF-RKS iter 18: -2096.62069740277821 1.06474e-02 1.60147e-03 DIIS/ADIIS
@DF-RKS iter 19: -2096.64248738458446 -2.17900e-02 1.55448e-03 DIIS/ADIIS
@DF-RKS iter 20: -2096.68327195295342 -4.07846e-02 1.49535e-03 DIIS/ADIIS
@DF-RKS iter 21: -2096.67979530793491 3.47665e-03 1.49876e-03 DIIS/ADIIS
@DF-RKS iter 22: -2096.62992312673487 4.98722e-02 1.57274e-03 DIIS/ADIIS
@DF-RKS iter 23: -2096.78395263746870 -1.54030e-01 1.43047e-03 DIIS/ADIIS
@DF-RKS iter 24: -2096.66779504122769 1.16158e-01 1.50724e-03 DIIS/ADIIS
@DF-RKS iter 25: -2096.85419565907750 -1.86401e-01 1.92924e-03 DIIS/ADIIS
@DF-RKS iter 26: -2097.08951252108500 -2.35317e-01 1.03926e-03 DIIS/ADIIS
@DF-RKS iter 27: -2097.13857789906797 -4.90654e-02 7.24457e-04 DIIS/ADIIS
@DF-RKS iter 28: -2097.15959170089627 -2.10138e-02 5.65788e-04 DIIS/ADIIS
@DF-RKS iter 29: -2096.61883898483484 5.40753e-01 1.60232e-03 DIIS/ADIIS
@DF-RKS iter 30: -2096.58977383012416 2.90652e-02 1.67184e-03 DIIS/ADIIS
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PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137175546}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 31 July 2024 02:26PM
Process ID: 6167
Host: openff-qca-qm-lw-standard-7cb547f4c-7h726
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 6.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 31, 1.0], [0, 32, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 33, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 34, 1.0], [9, 10, 1.0], [10, 30, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 35, 1.0], [15, 16, 1.0],
[15, 17, 1.0], [15, 18, 1.0], [16, 36, 1.0], [18, 19, 1.0], [18, 29, 1.0], [18, 30, 1.0],
[19, 20, 1.0], [19, 37, 1.0], [19, 38, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 27, 1.0],
[21, 28, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 25, 1.0], [23, 26, 2.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-10.60877889, -5.36474276, -1.74228591, -9.109296629999998, -3.44758831, -0.67965833,
-9.93046144, -1.02262986, -0.6779574699999998, -8.40269842, 0.74240039, 0.3740098,
-6.11036771, 0.43611914, 1.45498951, -5.41765036, -2.0013882699999996, 1.3880259,
-6.77015061, -4.00597587, 0.38299852, -5.46028371, -6.227009059999999, 0.6585458699999999,
-3.35003072, -5.58435186, 1.80958247, -3.23662136, -3.0439206599999995, 2.29218091,
-1.1638810399999997, -1.71968337, 3.54684806, -0.37829915999999997, -3.0840933499999994,
4.94616678, 0.8443596399999999, -0.71842178, 1.75044473, 2.64438113, -2.58948843, 1.12639867,
-0.008565619999999998, -0.00395805, 0.00181675, 1.9508938, 1.43799954, 3.27754218,
3.62363909, 0.44915397, 5.14901692, 3.0099254, 2.79629144, 2.13363676, -0.3768675,
2.51960675, 4.58977557, -1.6649875599999997, 4.58915247, 3.06250252, -3.79221216, 5.46690448,
4.431228049999999, -4.69657791, 8.40451502, 4.09407155, -5.27968197, 8.394411079999998,
1.05968962, -6.29223143, 10.68463279, -0.7953975299999999, -6.44815497, 9.46763104,
-3.40320729, -4.25900511, 12.71305944, -0.5560579, -8.84184903, 11.42766935, 0.32393304,
-2.48431392, 10.14381291, 4.60346946, -7.17109628, 8.74113943, 5.487239859999999, 0.06763079,
3.23249503, 6.48824093, -2.13249553, 0.44531142999999995, 4.88308, -12.34550597, -4.96220846,
-2.43170098, -10.041109189999998, -7.18838283, -1.6658788599999999, -9.11931767,
2.6629616399999994, 0.3420064299999999, -1.84708208, -6.86388982, 2.33907191, 3.85876769,
-1.8174127299999998, -0.0192338, 4.93489637, -0.45455461, 4.24499539, -2.29001671, 3.843628,
1.2446616599999998, -0.36317227999999996, 6.15806068, 2.75482343],
'id': 122267940,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]',
'molecular_formula': 'C10H12N5O10P2',
'molecule_hash': '510c48db007c6c9560acdb49ca2b7ca9fc409dcd'},
'molecular_charge': -3.0,
'molecular_multiplicity': 1,
'name': 'C10H12N5O10P2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C',
'C', 'O', 'P', 'O', 'P', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp9s1z5kw4_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-7h726
*** at Wed Jul 31 14:26:30 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 18, 30, 32-39 entry H line 11 file /opt/conda/envs/qcf
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.50.1 |
| openff.toolkit | 0.14.5 |
| basis_set_exchange | v0.9.1 |
| qcelemental | 0.27.1 |
| rdkit | 2023.09.2 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 114 | 85 | 0 | 119 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 11229 | 77 | 102 | 624 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 483
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175208, 137175209, 137175210, 137175211, 137175212, 137175213, 137175214,
137175215, 137175221, 137175227, 137175230, 137175236, 137175240, 137175243,
137175246, 137175253, 137175254, 137175255, 137175256, 137175257, 137175288,
137175290, 137175295, 137175299, 137175300, 137175301, 137175302, 137175303,
137175309, 137175313, 137175314, 137175320, 137175321, 137175322, 137175383,
137175384, 137175385, 137175386, 137175387, 137175388, 137175389, 137175390,
137175391, 137175392, 137175393, 137175394, 137175395, 137175396, 137175397,
137175398, 137175399, 137175400, 137175401, 137175402, 137175403, 137175404,
137175405, 137175406, 137175407, 137175478, 137175479, 137175480, 137175481,
137175482, 137175483, 137175484, 137175485, 137175486, 137175487, 137175488,
137175489, 137175490, 137175491, 137175492, 137175493, 137175494, 137175495,
137175496, 137175497, 137175498, 137175499, 137175500, 137175501, 137175502,
137175503, 137175504, 137175505, 137175506, 137175507, 137175508, 137175509,
137175510, 137175511, 137175512, 137175513, 137175514, 137175515, 137175516,
137175517, 137175518, 137175519, 137175520, 137175521, 137175522, 137175528,
137175529, 137175530, 137175531, 137175532, 137175533, 137175534, 137175535,
137175536, 137175537, 137175538, 137175539, 137175540, 137175541, 137175542,
137175543, 137175544, 137175545, 137175546, 137175547, 137175548, 137175549,
137175550, 137175551, 137175552, 137175592, 137175593, 137175594, 137175595,
137175596, 137175597, 137175598, 137175599, 137175600, 137175601, 137175602,
137175603, 137175604, 137175605, 137175606, 137175607, 137175608, 137175609,
137175610, 137175611, 137175612, 137175613, 137175614, 137175615, 137175616,
137175617, 137175618, 137175619, 137175620, 137175621, 137175622, 137175623,
137175624, 137175625, 137175626, 137175627, 137175628, 137175629, 137175630,
137175631, 137175632, 137175633, 137175634, 137175635, 137175636, 137175637,
137175638, 137175639, 137175640, 137175641, 137175642, 137175643, 137175644,
137175645, 137175646, 137175647, 137175648, 137175649, 137175650, 137175651,
137175652, 137175653, 137175654, 137175655, 137175656, 137175657, 137175658,
137175659, 137175660, 137175661, 137175662, 137175663, 137175664, 137175665,
137175666, 137175667, 137175668, 137175669, 137175670, 137175671, 137175672,
137175673, 137175674, 137175675, 137175676, 137175677, 137175678, 137175679,
137175680, 137175681, 137175682, 137175683, 137175684, 137175685, 137175686,
137175687, 137175688, 137175689, 137175690, 137175691, 137175692, 137175693,
137175694, 137175695, 137175696, 137175697, 137175698, 137175699, 137175700,
137175701, 137175702, 137175703, 137175704, 137175705, 137175706, 137175707,
137175708, 137175709, 137175710, 137175711, 137175712, 137175713, 137175714,
137175715, 137175716, 137175717, 137175718, 137175719, 137175720, 137175721,
137175722, 137175723, 137175724, 137175725, 137175726, 137175727, 137175728,
137175729, 137175730, 137175731, 137175732, 137175733, 137175734, 137175735,
137175736, 137175737, 137175738, 137175739, 137175740, 137175741, 137175742,
137175743, 137175744, 137175745, 137175746, 137175747, 137175748, 137175749,
137175750, 137175751, 137175784, 137175785, 137175786, 137175790, 137175793,
137175795, 137175797, 137175799, 137175804, 137175808, 137175809, 137175810,
137175812, 137175814, 137175815, 137175826, 137175829, 137175830, 137175836,
137175838, 137175839, 137175881, 137175882, 137175883, 137175884, 137175886,
137175887, 137175889, 137175890, 137175891, 137175892, 137175893, 137175894,
137175896, 137175897, 137175899, 137175900, 137175917, 137175921, 137175923,
137175925, 137175927, 137175931, 137175933, 137175954, 137175956, 137175957,
137175958, 137175959, 137175961, 137175962, 137175963, 137175968, 137175971,
137175973, 137175974, 137175975, 137175977, 137175978, 137175980, 137175981,
137175982, 137175983, 137175984, 137175985, 137175988, 137175994, 137175997,
137175998, 137176000, 137176006, 137176008, 137176009, 137176010, 137176012,
137176013, 137176020, 137176025, 137176029, 137176030, 137176031, 137176033,
137176034, 137176036, 137176037, 137176041, 137176042, 137176043, 137176047,
137176048, 137176050, 137176051, 137176052, 137176054, 137176055, 137176056,
137176059, 137176060, 137176061, 137176072, 137176078, 137176084, 137176085,
137176086, 137176087, 137176088, 137176091, 137176092, 137176093, 137176095,
137176096, 137176097, 137176098, 137176101, 137176102, 137176103, 137176104,
137176107, 137176109, 137176110, 137176111, 137176113, 137176114, 137176115,
137176116, 137176117, 137176118, 137176119, 137176120, 137176121, 137176124,
137176125, 137176127, 137176128, 137176130, 137176132, 137176136, 137176137,
137176138, 137176139, 137176140, 137176141, 137176145, 137176147, 137176148,
137176149, 137176150, 137176151, 137176152, 137176155, 137176156, 137176157,
137176158, 137176161, 137176162, 137176163, 137176164, 137176165, 137176166,
137176167, 137176168, 137176169, 137176172, 137176173, 137176174, 137176175,
137176176, 137176178, 137176179, 137176181, 137176182, 137176183, 137176184,
137176185, 137176186, 137176187, 137176188, 137176189, 137176190, 137176191,
137176192, 137176193, 137176194, 137176195, 137176196, 137176197, 137176198,
137176199, 137176200, 137176201, 137176202, 137176203, 137176204, 137176205}
-------------------------------------
-------------------------------------
count : 128
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175216, 137175217, 137175218, 137175219, 137175220, 137175224, 137175225,
137175226, 137175228, 137175229, 137175231, 137175232, 137175233, 137175234,
137175235, 137175237, 137175238, 137175241, 137175242, 137175244, 137175245,
137175247, 137175289, 137175291, 137175293, 137175294, 137175296, 137175297,
137175305, 137175306, 137175307, 137175308, 137175311, 137175312, 137175315,
137175316, 137175317, 137175318, 137175319, 137175365, 137175794, 137175796,
137175800, 137175805, 137175806, 137175807, 137175820, 137175821, 137175885,
137175888, 137175895, 137175898, 137175919, 137175920, 137175922, 137175926,
137175929, 137175934, 137175935, 137175937, 137175938, 137175940, 137175946,
137175948, 137175949, 137175950, 137175952, 137175953, 137175960, 137175966,
137175967, 137175969, 137175970, 137175986, 137175987, 137175989, 137175990,
137175991, 137175992, 137175995, 137175996, 137175999, 137176007, 137176021,
137176022, 137176023, 137176024, 137176026, 137176027, 137176028, 137176032,
137176038, 137176039, 137176040, 137176045, 137176049, 137176057, 137176058,
137176063, 137176073, 137176075, 137176076, 137176077, 137176079, 137176081,
137176082, 137176083, 137176089, 137176090, 137176105, 137176108, 137176112,
137176122, 137176123, 137176129, 137176146, 137176153, 137176154, 137470220,
137515887, 137516205, 137520099, 137520100, 137521177, 137521178, 137532143,
137532144, 137547405}
-------------------------------------
-------------------------------------
count : 7
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137312640, 137395301, 137532142, 137175249, 137175764, 137230744, 137190303}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Friday, 02 August 2024 02:34AM
Process ID: 511
Host: openff-qca-qm-lw-standard-7cb547f4c-bs6l2
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 6.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0],
[15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0],
[19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0],
[21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0],
[25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0],
[28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0],
[32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0],
[36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0],
[38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0],
[41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0],
[43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0],
[47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0],
[52, 53, 2.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [6.640808599105957, 0.3022551646886008, -18.808028603123994, 6.097674073417653,
1.2982711778309066, -16.488114878400932, 8.001978682732055, 2.177204227650037,
-15.042222816337198, 7.414492514544036, 3.0678998958611494, -12.728317262505266,
5.151001261491075, 3.245931168152214, -11.619506216527906, 3.2876116126634325,
2.3801507777795528, -13.119048683026385, 3.609344022579051, 1.3781012515960496,
-15.553633334321265, 1.3177051071636052, 0.6211051085244238, -16.568921562624503,
-0.3492226123698756, 1.14800601923727, -14.789797420130045, 0.7309068287902162,
2.235242632400653, -12.655911478541235, -0.6025270566456487, 3.053896752982838,
-10.38181466097303, 0.8143510897229387, 3.1557874169750266, -8.87121065203819,
-1.8809064991498645, 5.659095793130448, -10.620644186325123, -0.13824900034539084,
7.583384365156887, -9.844051236829776, -2.5248552978462397, 5.969089554081943,
-12.558401531718083, -4.164894325750177, 5.366155664170744, -8.852358281848495,
-3.420244339693197, 5.794827787231516, -6.279570385820529, -5.725987712259146,
6.634270238301356, -9.337422322579547, -4.888665375086265, 2.618269333892794,
-9.323382222371889, -6.747087124053842, 2.343957000074812, -11.487914138489772,
-7.232974700748358, -0.23591560252272756, -11.863244538791609, -9.714288749328126,
-0.7720054165857657, -13.864072706041712, -11.920251603152295, 0.2866230862388703,
-11.896355952620324, -14.606361679033341, 1.895569209893808, -12.192113025871311,
-15.274479632705749, 1.9118223625801811, -9.032811213593874, -14.470993922288327,
4.000987839356937, -7.568515524905424, -13.837296080699334, 2.9417610345390752,
-4.940162637729793, -13.689301928321875, 4.509112667654093, -3.5719640861773523,
-15.811769683806284, 1.3471098694008163, -4.09194291426794, -11.2413014593882,
1.6228572707821274, -5.103299909347263, -11.278907285469362, 0.3445635824769639,
-6.729964406559077, -9.357246615148, 3.5120625335569082, -5.708674966349915,
-10.219768928928398, 0.27083652005423275, -2.73093956992731, -9.716124514895753,
1.7866159070611503, -1.3772791262600206, -11.947853782966234, -1.4291071206645276,
-1.6238038472592509, -7.7146687096216775, -1.1074131735690604, -3.4583230200764934,
-5.602058779193037, -0.5308596779197717, -1.7485326112512425, -3.477289888816476,
0.9987337068000967, -2.709237669577188, -1.6616161294269194, -0.5889208765008556,
-4.222322023937918, 0.7749906500543757, 0.0693930600777897, -4.5075036262818395,
2.5235911177355366, -1.4161395871953781, -6.198774083222922, 1.7536384818077244,
2.3309105886807537, -3.1670456244856346, 4.349207221659153, 3.304525699968774,
-3.830615593073991, 0.3471961316342422, 3.461232808673921, -1.3722284040821766,
-2.2026482357706714, 2.4620585906415093, -0.5603239241691066, -1.8239021632524706,
1.010920301009147, 1.7821819582482397, -3.323985736621842, -0.8293276953663301,
2.1985482489608863, -3.0200104319184544, -2.3181032519004843, 4.618253256485033,
-5.072754389983699, -3.8274235458109787, 5.134016743889933, -1.1773907687639784,
-2.1907871066743305, 6.005267326243423, -5.540774432333714, -1.502651874242943,
0.5704620719371054, -7.449138004911097, -2.9019396067655787, 1.3768570551395756,
-7.329596529592735, -4.064744782245587, 3.6905986988216055, -9.038740459346227,
-5.347941185701744, 4.582816420712553, -16.606945453042318, 0.2992883563711127,
-13.383944008604315, -14.067969925413164, 4.601508492250311, -12.86793139292128,
-9.859700089383779, -3.583252553518815, -14.102128170426658, -9.342011124153293,
1.0005416851977444, -16.051618774216255, -5.672472396931226, 1.7668494859252268,
-7.640221275141469, -2.5082324479790303, 1.3130816704329216, -9.858419654561617,
8.381546622604251, 0.6326796464065009, -19.51621632003039, 5.187166071435882,
-0.05404024708322096, -19.99522865026741, 9.012487740616628, 3.735960150068121,
-11.616205262393686, -2.356239353410211, 0.7368737613319144, -14.867814935792984,
-0.6045964213256109, 9.144756320060347, -10.677346216208095, -1.8717524018953609,
6.790062906228513, -6.344204087988077, -5.996008046598558, 3.2176375018386163,
-13.225248229393166, -8.47979819502174, 3.368796423118927, -10.991001499861499,
-15.98716512133835, 5.413009668135769, -7.432906028535535, -12.809997625472734,
4.9113521527682344, -8.386411939107568, -16.34511284716634, 0.46171453618270275,
-5.626895616788347, -9.43740656543724, 4.820938059234601, -4.42349698524241,
-10.99610701082201, -2.345136878973268, -0.3346570562332274, -8.072977529775647,
-3.140720120955881, -3.466212509633998, -7.102259649755588, -0.5642462166773914,
-5.341787629494282, -4.286112558730209, 2.43347299645763, -3.9614193076893516,
-2.442245456964112, -2.1996239480794824, -5.226997920922554, 3.2542482962164603,
-0.25622037427908195, -7.749873814404444, 1.5421188749949264, -3.0351883753049242,
-7.018283616884715, 4.176292658098491, -2.1096757043433843, -5.156827720054233,
4.436470222786272, 3.971687781989715, -5.790428319262076, 5.7655731326174875,
1.8022090120613812, -3.665962089576448, 4.901999742540309, 4.845669604159658,
-2.568506475033603, 1.113672410685344, 5.01501691507889, -0.2683232506141991,
-3.443258649642627, 4.040409606276117, -0.03262707058150612, -5.044899872249311,
-4.810599080247066, 6.781632318363193],
'id': 122268025,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]',
'molecular_formula': 'C27H33N9O15P2',
'molecule_hash': '39ded279fe8d0148987658205a2d53ee395c92b3'},
'molecular_charge': -2.0,
'molecular_multiplicity': 1,
'name': 'C27H33N9O15P2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C',
'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'N', 'C',
'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'O', 'C', 'N', 'C', 'O', 'O', 'O', 'O',
'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpgtbo6r3p_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-bs6l2
*** at Fri Aug 2 02:34:01 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 6144 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N 6.640808599106 0.302255164689 -18.808028603124 14.003074004430
C 6.097674073418 1.298271177831 -16.488114878401 12.000000000000
N 8.001978682732 2.177204227650 -15.042222816337 14.003074004430
C 7.414492514544 3.067899895861 -12.728317262505 12.000000000000
N 5.151001261491 3.245931168152 -11.619506216528 14.003074004430
C 3.287611612663 2.380150777780 -13.119048683026 12.000000000000
C 3.609344022579 1.378101251596 -15.553633334321 12.000000000000
N 1.317705107164 0.621105108524 -16.568921562625 14.003074004430
C -0.349222612370 1.148006019237 -14.789797420130 12.000000000000
N 0.730906828790 2.235242632401 -12.655911478541 14.003074004430
C -0.602527056646 3.053896752983 -10.381814660973 12.000000000000
H 0.814351089723 3.155787416975 -8.871210652038 1.007825032230
C -1.880906499150 5.659095793130 -10.620644186325 12.000000000000
O -0.138249000345 7.583384365157 -9.844051236830 15.994914619570
H -2.524855297846 5.969089554082 -12.558401531718 1.007825032230
C -4.164894325750 5.366155664171 -8.852358281848 12.000000000000
O -3.420244339693 5.794827787232 -6.279570385821 15.994914619570
H -5.725987712259 6.634270238301 -9.337422322580 1.007825032230
C -4.888665375086 2.618269333893 -9.323382222372 12.000000000000
C -6.747087124054 2.343957000075 -11.487914138490 12.000000000000
O -7.232974700748 -0.235915602523 -11.863244538792 15.994914619570
P -9.714288749328 -0.772005416586 -13.864072706042 30.973761998420
O -11.920251603152 0.286623086239 -11.896355952620 15.994914619570
P -14.606361679033 1.895569209894 -12.192113025871 30.973761998420
O -15.274479632706 1.911822362580 -9.032811213594 15.994914619570
C -14.470993922288 4.000987839357 -7.568515524905 12.000000000000
C -13.837296080699 2.941761034539 -4.940162637730 12.000000000000
H -13.689301928322 4.509112667654 -3.571964086177 1.007825032230
O -15.811769683806 1.347109869401 -4.091942914268 15.994914619570
C -11.241301459388 1.622857270782 -5.103299909347 12.000000000000
H -11.278907285469 0.344563582477 -6.729964406559 1.007825032230
O -9.357246615148 3.512062533557 -5.708674966350 15.994914619570
C -10.219768928928 0.270836520054 -2.730939569927 12.000000000000
H -9.716124514896 1.786615907061 -1.377279126260 1.007825032230
O -11.947853782966 -1.429107120665 -1.623803847259 15.994914619570
C -7.714668709622 -1.107413173569 -3.458323020076 12.000000000000
N -5.602058779193 -0.530859677920 -1.748532611251 14.003074004430
C -3.477289888816 0.998733706800 -2.709237669577 12.000000000000
C -1.661616129427 -0.588920876501 -4.222322023938 12.000000000000
C 0.774990650054 0.069393060078 -4.507503626282 12.000000000000
C 2.523591117736 -1.416139587195 -6.198774083223 12.000000000000
C 1.753638481808 2.330910588681 -3.167045624486 12.000000000000
C 4.349207221659 3.304525699969 -3.830615593074 12.000000000000
C 0.347196131634 3.461232808674 -1.372228404082 12.000000000000
C -2.202648235771 2.462058590642 -0.560323924169 12.000000000000
N -1.823902163252 1.010920301009 1.782181958248 14.003074004430
C -3.323985736622 -0.829327695366 2.198548248961 12.000000000000
C -3.020010431918 -2.318103251900 4.618253256485 12.000000000000
N -5.072754389984 -3.827423545811 5.134016743890 14.003074004430
O -1.177390768764 -2.190787106674 6.005267326243 15.994914619570
C -5.540774432334 -1.502651874243 0.570462071937 12.000000000000
N -7.449138004911 -2.901939606766 1.376857055140 14.003074004430
C -7.329596529593 -4.064744782246 3.690598698822 12.000000000000
O -9.038740459346 -5.347941185702 4.582816420713 15.994914619570
O -16.606945453042 0.299288356371 -13.383944008604 15.994914619570
O -14.067969925413 4.601508492250 -12.867931392921 15.994914619570
O -9.859700089384 -3.583252553519 -14.102128170427 15.994914619570
O -9.342011124153 1.000541685198 -16.051618774216 15.994914619570
H -5.672472396931 1.766849485925 -7.640221275141 1.007825032230
O -2.508232447979 1.313081670433 -9.858419654562 15.994914619570
H 8.381546622604 0.632679646407 -19.516216320030 1.007825032230
H 5.187166071436 -0.054040247083 -19.995228650267 1.007825032230
H 9.012487740617 3.735960150068 -11.616205262394 1.007825032230
H -2.356239353410 0.736873761332 -14.867814935793 1.007825032230
H -0.604596421326 9.144756320060 -10.677346216208 1.007825032230
H -1.871752401895 6.790062906229 -6.344204087988 1.007825032230
H -5.996008046599 3.217637501839 -13.225248229393 1.007825032230
H -8.479798195022 3.368796423119 -10.991001499861 1.007825032230
H -15.987165121338 5.413009668136 -7.432906028536 1.007825032230
H -12.809997625473 4.911352152768 -8.386411939108 1.007825032230
H -16.345112847166 0.461714536183 -5.626895616788 1.007825032230
H -9.437406565437 4.820938059235 -4.423496985242 1.007825032230
H -10.996107010822 -2.345136878973 -0.334657056233 1.007825032230
H -8.072977529776 -3.140720120956 -3.466212509634 1.007825032230
H -7.102259649756 -0.564246216677 -5.341787629494 1.007825032230
H -4.286112558730 2.433472996458 -3.961419307689 1.007825032230
H -2.442245456964 -2.199623948079 -5.226997920923 1.007825032230
H 3.254248296216 -0.256220374279 -7.749873814404 1.007825032230
H 1.542118874995 -3.035188375305 -7.018283616885 1.007825032230
H 4.176292658098 -2.109675704343 -5.156827720054 1.007825032230
H 4.436470222786 3.971687781990 -5.790428319262 1.007825032230
H 5.765573132617 1.802209012061 -3.665962089576 1.007825032230
H 4.901999742540 4.845669604160 -2.568506475034 1.007825032230
H 1.113672410685 5.015016915079 -0.268323250614 1.007825032230
H -3.443258649643 4.040409606276 -0.032627070582 1.007825032230
H -5.044899872249 -4.810599080247 6.781632318363 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00141 B = 0.00061 C = 0.00045 [cm^-1]
Rotational constants: A = 42.23800 B = 18.27457 C = 13.62368 [MHz]
Nuclear repulsion = 8515.921958827362687
Charge = -2
Multiplicity = 1
Electrons = 410
Nalpha = 205
Nbeta = 205
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 388
Number of basis functions: 816
Number of Cartesian functions: 869
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 1720374
Total Blocks = 11629
Max Points = 256
Max Functions = 470
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
==> DiskDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 4
Integrals threads: 4
Memory [MiB]: 4147
Algorithm: Disk
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 1549
Number of basis functions: 4723
Number of Cartesian functions: 5605
Spherical Harmonics?: true
Max angular momentum: 4
Cached 3.3% of DFT collocation blocks in 0.435 [GiB].
Minimum eigenvalue in the overlap matrix is 5.1914992717E-04.
Reciprocal condition number of the overlap matrix is 6.8869974561E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 816 816
-------------------------
Total 816 816
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -3352.76169521623387 -3.35276e+03 0.00000e+00
@DF-RKS iter 1: -3350.02764245026219 2.73405e+00 3.20148e-03 ADIIS/DIIS
@DF-RKS iter 2: -3335.29891608472053 1.47287e+01 5.58042e-03 ADIIS/DIIS
@DF-RKS iter 3: -3302.60070826351921 3.26982e+01 6.99443e-03 ADIIS/DIIS
@DF-RKS iter 4: -3352.67445687396184 -5.00737e+01 1.45314e-03 ADIIS/DIIS
@DF-RKS iter 5: -3353.18435505654816 -5.09898e-01 6.29408e-04 ADIIS/DIIS
@DF-RKS iter 6: -3353.27787580955510 -9.35208e-02 3.76863e-04 ADIIS/DIIS
@DF-RKS iter 7: -3353.30912223961013 -3.12464e-02 2.59901e-04 ADIIS/DIIS
@DF-RKS iter 8: -3353.32891995020964 -1.97977e-02 1.54275e-04 ADIIS/DIIS
@DF-RKS iter 9: -3353.33663725097813 -7.71730e-03 5.48317e-05 DIIS
@DF-RKS iter 10: -3353.33753524693338 -8.97996e-04 1.78135e-05 DIIS
@DF-RKS iter 11: -3353.33761391082999 -7.86639e-05 8.25764e-06 DIIS
@DF-RKS iter 12: -3353.33763198255019 -1.80717e-05 2.90635e-06 DIIS
@DF-RKS iter 13: -3353.33763485950658 -2.87696e-06 1.20501e-06 DIIS
@DF-RKS iter 14: -3353.33763555295263 -6.93446e-07 3.97905e-07 DIIS
@DF-RKS iter 15: -3353.33763596925291 -4.16300e-07 2.06816e-07 DIIS
@DF-RKS iter 16: -3353.33763636101594 -3.91763e-07 1.32347e-07 DIIS
@DF-RKS iter 17: -3353.33763675436239 -3.93346e-07 1.36482e-07 DIIS
@DF-RKS iter 18: -3353.33763762849094 -8.74129e-07 1.66114e-07 DIIS
@DF-RKS iter 19: -3353.33763732574607 3.02745e-07 1.34740e-07 DIIS
@DF-RKS iter 20: -3353.33763752124923 -1.95503e-07 1.53394e-07 DIIS
@DF-RKS iter 21: -3353.33763726749612 2.53753e-07 1.44851e-07 DIIS
@DF-RKS iter 22: -3353.33763732785292 -6.03568e-08 1.52142e-07 DIIS
@DF-RKS iter 23: -3353.33763744759381 -1.19741e-07 1.60332e-07 DIIS
@DF-RKS iter 24: -3353.33763675732007 6.90274e-07 1.53964e-07 DIIS
@DF-RKS iter 25: -3353.33763586323130 8.94089e-07 1.82957e-07 DIIS
@DF-RKS iter 26: -3353.33763635228752 -4.89056e-07 1.66846e-07 DIIS
@DF-RKS iter 27: -3353.33763803005104 -1.67776e-06 2.21146e-07 DIIS
@DF-RKS iter 28: -3353.33763820265085 -1.72600e-07 2.34765e-07 DIIS
@DF-RKS iter 29: -3353.33763343799637 4.76465e-06 6.22329e-07 DIIS
@DF-RKS iter 30: -3353.33763535406206 -1.91607e-06 3.14338e-07 DIIS
@DF-RKS iter 31: -3353.33763793056642 -2.57650e-06 3.70357e-07 DIIS
@DF-RKS iter 32: -3353.33763780805566 1.22511e-07 3.65035e-07 DIIS
@DF-RKS iter 33: -3353.33763684928817 9.58767e-07 2.99081e-07 DIIS
@DF-RKS iter 34: -3353.33763534021182 1.50908e-06 3.22317e-07 DIIS
@DF-RKS iter 35: -3353.33651903328700 1.11631e-03 3.82999e-05 DIIS
@DF-RKS iter 36: -3353.33760921169596 -1.09018e-03 5.90620e-06 DIIS
@DF-RKS iter 37: -3353.33761337302167 -4.16133e-06 5.34150e-06 DIIS
@DF-RKS iter 38: -3353.33758132893672 3.20441e-05 8.59789e-06 DIIS
@DF-RKS iter 39: -3353.33758395152336 -2.62259e-06 8.45410e-06 DIIS
@DF-RKS iter 40: -3353.33758250124993 1.45027e-06 8.55024e-06 DIIS
@DF-RKS iter 41: -3353.33760529023675 -2.27890e-05 6.40159e-06 DIIS
@DF-RKS iter 42: -3353.33763410037272 -2.88101e-05 1.06659e-06 DIIS
@DF-RKS iter 43: -3353.33763478558603 -6.85213e-07 1.47335e-06 DIIS
@DF-RKS iter 44: -3353.33763370959468 1.07599e-06 5.15734e-07 DIIS
@DF-RKS iter 45: -3353.33763170196153 2.00763e-06 1.02276e-06 DIIS
@DF-RKS iter 46: -3353.33763047604998 1.22591e-06 9.83406e-07 DIIS
@DF-RKS iter 47: -3353.33763002760725 4.48443e-07 1.01323e-06 DIIS
@DF-RKS iter 48: -3353.33762840727604 1.62033e-06 1.22228e-06 DIIS
@DF-RKS iter 49: -3353.33762796229576 4.44980e-07 1.30358e-06 DIIS
@DF-RKS iter 50: -3353.33762969682448 -1.73453e-06 9.62836e-07 DIIS
@DF-RKS iter 51: -3353.33763144360091 -1.74678e-06 7.14888e-07 DIIS
@DF-RKS iter 52: -3353.33763183571682 -3.92116e-07 7.58522e-07 DIIS
@DF-RKS iter 53: -3353.33763130250236 5.33214e-07 7.92329e-07 DIIS
@DF-RKS iter 54: -3353.33763209982544 -7.97323e-07 3.79295e-07 DIIS
@DF-RKS iter 55: -3353.33763192851484 1.71311e-07 3.08544e-07 DIIS
@DF-RKS iter 56: -3353.33763188351304 4.50018e-08 3.16465e-07 DIIS
@DF-RKS iter 57: -3353.33763192672950 -4.32165e-08 3.10004e-07 DIIS
@DF-RKS iter 58: -3353.33763213850625 -2.11777e-07 3.16042e-07 DIIS
@DF-RKS iter 59: -3353.33763231096964 -1.72463e-07 3.30923e-07 DIIS
@DF-RKS iter 60: -3353.33763305639013 -7.45420e-07 4.19729e-07 DIIS
@DF-RKS iter 61: -3353.33763097658129 2.07981e-06 1.23644e-07 DIIS
@DF-RKS iter 62: -3353.33762152023564 9.45635e-06 1.97829e-06 DIIS
@DF-RKS iter 63: -3353.33763231287639 -1.07926e-05 2.76205e-07 DIIS
@DF-RKS iter 64: -3353.33763261903914 -3.06163e-07 3.00821e-07 DIIS
@DF-RKS iter 65: -3353.33763073134332 1.88770e-06 4.49857e-07 DIIS
@DF-RKS iter 66: -3353.33763177956735 -1.04822e-06 2.77577e-07 DIIS
@DF-RKS iter 67: -3353.33762959943988 2.18013e-06 7.21537e-07 DIIS
@DF-RKS iter 68: -3353.33763188292687 -2.28349e-06 2.83095e-07 DIIS
@DF-RKS iter 69: -3353.33763010132589 1.78160e-06 5.87075e-07 DIIS
@DF-RKS iter 70: -3353.33762696221720 3.13911e-06 1.26798e-06 DIIS
@DF-RKS iter 71: -3353.33763011793053 -3.15571e-06 5.65968e-07 DIIS
@DF-RKS iter 72: -3353.33763109703341 -9.79103e-07 3.59591e-07 DIIS
@DF-RKS iter 73: -3353.33763110018981 -3.15640e-09 3.65973e-07 DIIS
@DF-RKS iter 74: -3353.33763125511859 -1.54929e-07 3.38658e-07 DIIS
@DF-RKS iter 75: -3353.33763215644876 -9.01330e-07 2.62391e-07 DIIS
@DF-RKS iter 76: -3353.33763187521026 2.81238e-07 2.61467e-07 DIIS
@DF-RKS iter 77: -3353.33763201545480 -1.40245e-07 2.55921e-07 DIIS
@DF-RKS iter 78: -3353.33763164950687 3.65948e-07 2.71279e-07 DIIS
@DF-RKS iter 79: -3353.33763126179565 3.87711e-07 3.15504e-07 DIIS
@DF-RKS iter 80: -3353.33763068323378 5.78562e-07 4.32641e-07 DIIS
@DF-RKS iter 81: -3353.33763059685634 8.63774e-08 4.81723e-07 DIIS
@DF-RKS iter 82: -3353.33763264632125 -2.04946e-06 3.15857e-07 DIIS
@DF-RKS iter 83: -3353.33763002837713 2.61794e-06 6.63635e-07 DIIS
@DF-RKS iter 84: -3353.33763086939143 -8.41014e-07 4.43366e-07 DIIS
@DF-RKS iter 85: -3353.33763100311808 -1.33727e-07 3.53898e-07 DIIS
@DF-RKS iter 86: -3353.33763372497378 -2.72186e-06 4.80942e-07 DIIS
@DF-RKS iter 87: -3353.33763620837362 -2.48340e-06 2.69474e-06 DIIS
@DF-RKS iter 88: -3353.33763613156361 7.68100e-08 1.58761e-06 DIIS
@DF-RKS iter 89: -3353.33763271576117 3.41580e-06 2.59170e-07 DIIS
@DF-RKS iter 90: -3353.33762905834601 3.65742e-06 7.90556e-07 DIIS
@DF-RKS iter 91: -3353.33762584514488 3.21320e-06 1.44590e-06 DIIS
@DF-RKS iter 92: -3353.33761992568998 5.91945e-06 2.31939e-06 DIIS
@DF-RKS iter 93: -3353.33762552060989 -5.59492e-06 1.50388e-06 DIIS
@DF-RKS iter 94: -3353.33762905936783 -3.53876e-06 8.19699e-07 DIIS
@DF-RKS iter 95: -3353.33762832473121 7.34637e-07 9.95791e-07 DIIS
@DF-RKS iter 96: -3353.33762798378484 3.40946e-07 1.08326e-06 DIIS
@DF-RKS iter 97: -3353.33762753418523 4.49600e-07 1.20410e-06 DIIS
@DF-RKS iter 98: -3353.33762787555315 -3.41368e-07 1.15118e-06 DIIS
@DF-RKS iter 99: -3353.33763100061333 -3.12506e-06 9.14559e-08 DIIS
@DF-RKS iter 100: -3353.33763097572273 2.48906e-08 1.39962e-07 DIIS
@DF-RKS iter 101: -3353.33763129063800 -3.14915e-07 1.61312e-07 DIIS
@DF-RKS iter 102: -3353.33763168380801 -3.93170e-07 1.94380e-07 DIIS
@DF-RKS iter 103: -3353.33763359329714 -1.90949e-06 7.35865e-07 DIIS
@DF-RKS iter 104: -3353.33763529219914 -1.69890e-06 1.58587e-06 DIIS
@DF-RKS iter 105: -3353.33763061309264 4.67911e-06 1.81064e-07 DIIS
@DF-RKS iter 106: -3353.33762870421242 1.90888e-06 5.58268e-07 DIIS
@DF-RKS iter 107: -3353.33763360111971 -4.89691e-06 4.75046e-07 DIIS
@DF-RKS iter 108: -3353.33763555830456 -1.95718e-06 2.05636e-06 DIIS
@DF-RKS iter 109: -3353.33763569368466 -1.35380e-07 2.06731e-06 DIIS
@DF-RKS iter 110: -3353.33763568682980 6.85486e-09 2.18981e-06 DIIS
@DF-RKS iter 111: -3353.33763563524008 5.15897e-08 2.11354e-06 DIIS
@DF-RKS iter 112: -3353.33763548134903 1.53891e-07 2.14554e-06 DIIS
@DF-RKS iter 113: -3353.33762978284813 5.69850e-06 5.02154e-06 DIIS
@DF-RKS iter 114: -3353.33750828993698 1.21493e-04 9.27415e-06 DIIS
@DF-RKS iter 115: -3353.33763565686604 -1.27367e-04 1.41996e-06 DIIS
@DF-RKS iter 116: -3353.33763410560186 1.55126e-06 3.79190e-06 DIIS
@DF-RKS iter 117: -3353.33763578920616 -1.68360e-06 1.25775e-06 DIIS
@DF-RKS iter 118: -3353.33763640505549 -6.15849e-07 1.96380e-06 DIIS
@DF-RKS iter 119: -3353.33763634254774 6.25078e-08 1.88057e-06 DIIS
@DF-RKS iter 120: -3353.33763611008499 2.32463e-07 1.80579e-06 DIIS
@DF-RKS iter 121: -3353.33763499861789 1.11147e-06 1.53737e-06 DIIS
@DF-RKS iter 122: -3353.33763171134797 3.28727e-06 1.55596e-06 DIIS
@DF-RKS iter 123: -3353.33763267554878 -9.64201e-07 1.26242e-06 DIIS
@DF-RKS iter 124: -3353.33763202166938 6.53879e-07 1.35014e-06 DIIS
@DF-RKS iter 125: -3353.33762204132108 9.98035e-06 3.87295e-06 DIIS
@DF-RKS iter 126: -3353.33762601645503 -3.97513e-06 2.94535e-06 DIIS
@DF-RKS iter 127: -3353.33762953916403 -3.52271e-06 1.79902e-06 DIIS
@DF-RKS iter 128: -3353.33762925328938 2.85875e-07 1.85035e-06 DIIS
@DF-RKS iter 129: -3353.33762800398563 1.24930e-06 2.17750e-06 DIIS
@DF-RKS iter 130: -3353.33762793360211 7.03835e-08 2.04012e-06 DIIS
@DF-RKS iter 131: -3353.33762742634553 5.07257e-07 1.66918e-06 DIIS
@DF-RKS iter 132: -3353.33762749830203 -7.19565e-08 1.02027e-06 DIIS
@DF-RKS iter 133: -3353.33762740874135 8.95607e-08 1.07132e-06 DIIS
@DF-RKS iter 134: -3353.33762776436015 -3.55619e-07 9.70765e-07 DIIS
@DF-RKS iter 135: -3353.33763141917734 -3.65482e-06 5.80740e-08 DIIS
@DF-RKS iter 136: -3353.33763191948037 -5.00303e-07 1.74116e-07 DIIS
@DF-RKS iter 137: -3353.33763262888351 -7.09403e-07 2.76175e-07 DIIS
@DF-RKS iter 138: -3353.33763323708172 -6.08198e-07 4.37117e-07 DIIS
@DF-RKS iter 139: -3353.33763477466437 -1.53758e-06 9.57429e-07 DIIS
@DF-RKS iter 140: -3353.33763431929219 4.55372e-07 1.00183e-06 DIIS
@DF-RKS iter 141: -3353.33763429686041 2.24318e-08 1.03098e-06 DIIS
@DF-RKS iter 142: -3353.33763414599343 1.50867e-07 9.61977e-07 DIIS
@DF-RKS iter 143: -3353.33763281787833 1.32812e-06 1.14291e-06 DIIS
@DF-RKS iter 144: -3353.33763171541977 1.10246e-06 1.33595e-06 DIIS
@DF-RKS iter 145: -3353.33762374310254 7.97232e-06 2.88827e-06 DIIS
@DF-RKS iter 146: -3353.33763103623369 -7.29313e-06 1.31977e-06 DIIS
@DF-RKS iter 147: -3353.33763109282609 -5.65924e-08 1.09320e-06 DIIS
@DF-RKS iter 148: -3353.33763105739899 3.54271e-08 1.07698e-06 DIIS
@DF-RKS iter 149: -3353.33763083758186 2.19817e-07 2.00389e-07 DIIS
@DF-RKS iter 150: -3353.33762963420213 1.20338e-06 9.02592e-07 DIIS
@DF-RKS iter 151: -3353.33762908961808 5.44584e-07 1.00997e-06 DIIS
@DF-RKS iter 152: -3353.33763078977609 -1.70016e-06 5.82978e-07 DIIS
@DF-RKS iter 153: -3353.33763139523126 -6.05455e-07 4.89879e-07 DIIS
@DF-RKS iter 154: -3353.33763318636284 -1.79113e-06 7.73944e-07 DIIS
@DF-RKS iter 155: -3353.33763500100304 -1.81464e-06 1.50105e-06 DIIS
@DF-RKS iter 156: -3353.33763269060000 2.31040e-06 6.64941e-07 DIIS
@DF-RKS iter 157: -3353.33763259925217 9.13478e-08 8.49336e-07 DIIS
@DF-RKS iter 158: -3353.33763279459617 -1.95344e-07 1.07309e-06 DIIS
@DF-RKS iter 159: -3353.33763336947868 -5.74883e-07 1.64098e-06 DIIS
@DF-RKS iter 160: -3353.33763309328288 2.76196e-07 1.61382e-06 DIIS
@DF-RKS iter 161: -3353.33763291132573 1.81957e-07 1.53251e-06 DIIS
@DF-RKS iter 162: -3353.33757706583947 5.58455e-05 4.36031e-06 DIIS
@DF-RKS iter 163: -3353.33763281092979 -5.57451e-05 6.92169e-07 DIIS
@DF-RKS iter 164: -3353.33763231105104 4.99879e-07 5.83171e-07 DIIS
@DF-RKS iter 165: -3353.33763216710577 1.43945e-07 5.51648e-07 DIIS
@DF-RKS iter 166: -3353.33763102220155 1.14490e-06 5.19688e-07 DIIS
@DF-RKS iter 167: -3353.33763092261825 9.95833e-08 4.95522e-07 DIIS
@DF-RKS iter 168: -3353.33763097195606 -4.93378e-08 3.79012e-07 DIIS
@DF-RKS iter 169: -3353.33763017092451 8.01032e-07 4.91052e-07 DIIS
@DF-RKS iter 170: -3353.33763125719861 -1.08627e-06 3.77064e-07 DIIS
@DF-RKS iter 171: -3353.33763177139917 -5.14201e-07 3.98034e-07 DIIS
@DF-RKS iter 172: -3353.33762887833427 2.89306e-06 7.14086e-07 DIIS
@DF-RKS iter 173: -3353.33763114620888 -2.26787e-06 4.53201e-07 DIIS
@DF-RKS iter 174: -3353.33763102101057 1.25198e-07 4.67653e-07 DIIS
@DF-RKS iter 175: -3353.33763089221065 1.28800e-07 4.79105e-07 DIIS
@DF-RKS iter 176: -3353.33762830463866 2.58757e-06 8.27240e-07 DIIS
@DF-RKS iter 177: -3353.33762669565749 1.60898e-06 1.12113e-06 DIIS
@DF-RKS iter 178: -3353.33762808513438 -1.38948e-06 8.96720e-07 DIIS
@DF-RKS iter 179: -3353.33762779810331 2.87031e-07 9.48000e-07 DIIS
@DF-RKS iter 180: -3353.33763087096850 -3.07287e-06 4.12269e-07 DIIS
@DF-RKS iter 181: -3353.33762777338961 3.09758e-06 8.71892e-07 DIIS
@DF-RKS iter 182: -3353.33763188174407 -4.10835e-06 2.59484e-07 DIIS
@DF-RKS iter 183: -3353.33763320502067 -1.32328e-06 5.90282e-07 DIIS
@DF-RKS iter 184: -3353.33763176096363 1.44406e-06 4.48677e-07 DIIS
@DF-RKS iter 185: -3353.33763087180887 8.89155e-07 5.87907e-07 DIIS
@DF-RKS iter 186: -3353.33763105043863 -1.78630e-07 5.73632e-07 DIIS
@DF-RKS iter 187: -3353.33763091923856 1.31200e-07 6.18396e-07 DIIS
@DF-RKS iter 188: -3353.33763083515396 8.40846e-08 6.27838e-07 DIIS
@DF-RKS iter 189: -3353.33763086419731 -2.90433e-08 6.13154e-07 DIIS
@DF-RKS iter 190: -3353.33763104233913 -1.78142e-07 8.19964e-07 DIIS
@DF-RKS iter 191: -3353.33763111017061 -6.78315e-08 7.53927e-07 DIIS
@DF-RKS iter 192: -3353.33763158979400 -4.79623e-07 7.34087e-07 DIIS
@DF-RKS iter 193: -3353.33762735640175 4.23339e-06 1.60198e-06 DIIS
@DF-RKS iter 194: -3353.33762897903080 -1.62263e-06 6.57092e-07 DIIS
@DF-RKS iter 195: -3353.33763130777834 -2.32875e-06 2.82566e-07 DIIS
@DF-RKS iter 196: -3353.33763156728128 -2.59503e-07 2.75476e-07 DIIS
@DF-RKS iter 197: -3353.33763266305823 -1.09578e-06 4.50587e-07 DIIS
@DF-RKS iter 198: -3353.33763188309513 7.79963e-07 3.30739e-07 DIIS
@DF-RKS iter 199: -3353.33763149664765 3.86447e-07 4.52036e-07 DIIS
@DF-RKS iter 200: -3353.33763100251326 4.94134e-07 5.42198e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176142}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.50.1 |
| openff.toolkit | 0.14.5 |
| basis_set_exchange | v0.9.1 |
| qcelemental | 0.27.1 |
| rdkit | 2023.09.2 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 123 | 184 | 0 | 11 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 11479 | 33 | 638 | 120 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 77
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175784, 137175785, 137175786, 137175790, 137175793, 137175795, 137175797,
137175799, 137175804, 137175826, 137175829, 137175830, 137175836, 137175838,
137175839, 137175917, 137175927, 137175931, 137175933, 137175954, 137175961,
137175962, 137175963, 137175971, 137175973, 137175974, 137175975, 137175977,
137175978, 137175980, 137175994, 137176012, 137176013, 137176020, 137176031,
137176033, 137176034, 137176041, 137176042, 137176043, 137176051, 137176052,
137176054, 137176055, 137176061, 137176072, 137176078, 137176091, 137176092,
137176093, 137176095, 137176096, 137176097, 137176098, 137176107, 137176109,
137176110, 137176127, 137176128, 137176130, 137176132, 137176141, 137176145,
137176156, 137176157, 137176158, 137176166, 137176167, 137176168, 137176169,
137176172, 137176173, 137176174, 137176175, 137176176, 137176178, 137176179}
-------------------------------------
-------------------------------------
count : 32
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175794, 137175796, 137175800, 137175805, 137175820, 137175821, 137175919,
137175920, 137175926, 137175929, 137175934, 137175935, 137175937, 137175938,
137175940, 137175952, 137175953, 137175991, 137175992, 137175995, 137176032,
137176045, 137176063, 137176073, 137176075, 137176076, 137176077, 137176079,
137176108, 137176129, 137532143, 137532144}
-------------------------------------
-------------------------------------
count : 8
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175215, 137175226, 137175242, 137190303, 137230744, 137395301, 137532142,
137539280}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Friday, 02 August 2024 02:34AM
Process ID: 511
Host: openff-qca-qm-lw-standard-7cb547f4c-bs6l2
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 6.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0],
[15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0],
[19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0],
[21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0],
[25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0],
[28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0],
[32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0],
[36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0],
[38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0],
[41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0],
[43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0],
[47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0],
[52, 53, 2.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [6.640808599105957, 0.3022551646886008, -18.808028603123994, 6.097674073417653,
1.2982711778309066, -16.488114878400932, 8.001978682732055, 2.177204227650037,
-15.042222816337198, 7.414492514544036, 3.0678998958611494, -12.728317262505266,
5.151001261491075, 3.245931168152214, -11.619506216527906, 3.2876116126634325,
2.3801507777795528, -13.119048683026385, 3.609344022579051, 1.3781012515960496,
-15.553633334321265, 1.3177051071636052, 0.6211051085244238, -16.568921562624503,
-0.3492226123698756, 1.14800601923727, -14.789797420130045, 0.7309068287902162,
2.235242632400653, -12.655911478541235, -0.6025270566456487, 3.053896752982838,
-10.38181466097303, 0.8143510897229387, 3.1557874169750266, -8.87121065203819,
-1.8809064991498645, 5.659095793130448, -10.620644186325123, -0.13824900034539084,
7.583384365156887, -9.844051236829776, -2.5248552978462397, 5.969089554081943,
-12.558401531718083, -4.164894325750177, 5.366155664170744, -8.852358281848495,
-3.420244339693197, 5.794827787231516, -6.279570385820529, -5.725987712259146,
6.634270238301356, -9.337422322579547, -4.888665375086265, 2.618269333892794,
-9.323382222371889, -6.747087124053842, 2.343957000074812, -11.487914138489772,
-7.232974700748358, -0.23591560252272756, -11.863244538791609, -9.714288749328126,
-0.7720054165857657, -13.864072706041712, -11.920251603152295, 0.2866230862388703,
-11.896355952620324, -14.606361679033341, 1.895569209893808, -12.192113025871311,
-15.274479632705749, 1.9118223625801811, -9.032811213593874, -14.470993922288327,
4.000987839356937, -7.568515524905424, -13.837296080699334, 2.9417610345390752,
-4.940162637729793, -13.689301928321875, 4.509112667654093, -3.5719640861773523,
-15.811769683806284, 1.3471098694008163, -4.09194291426794, -11.2413014593882,
1.6228572707821274, -5.103299909347263, -11.278907285469362, 0.3445635824769639,
-6.729964406559077, -9.357246615148, 3.5120625335569082, -5.708674966349915,
-10.219768928928398, 0.27083652005423275, -2.73093956992731, -9.716124514895753,
1.7866159070611503, -1.3772791262600206, -11.947853782966234, -1.4291071206645276,
-1.6238038472592509, -7.7146687096216775, -1.1074131735690604, -3.4583230200764934,
-5.602058779193037, -0.5308596779197717, -1.7485326112512425, -3.477289888816476,
0.9987337068000967, -2.709237669577188, -1.6616161294269194, -0.5889208765008556,
-4.222322023937918, 0.7749906500543757, 0.0693930600777897, -4.5075036262818395,
2.5235911177355366, -1.4161395871953781, -6.198774083222922, 1.7536384818077244,
2.3309105886807537, -3.1670456244856346, 4.349207221659153, 3.304525699968774,
-3.830615593073991, 0.3471961316342422, 3.461232808673921, -1.3722284040821766,
-2.2026482357706714, 2.4620585906415093, -0.5603239241691066, -1.8239021632524706,
1.010920301009147, 1.7821819582482397, -3.323985736621842, -0.8293276953663301,
2.1985482489608863, -3.0200104319184544, -2.3181032519004843, 4.618253256485033,
-5.072754389983699, -3.8274235458109787, 5.134016743889933, -1.1773907687639784,
-2.1907871066743305, 6.005267326243423, -5.540774432333714, -1.502651874242943,
0.5704620719371054, -7.449138004911097, -2.9019396067655787, 1.3768570551395756,
-7.329596529592735, -4.064744782245587, 3.6905986988216055, -9.038740459346227,
-5.347941185701744, 4.582816420712553, -16.606945453042318, 0.2992883563711127,
-13.383944008604315, -14.067969925413164, 4.601508492250311, -12.86793139292128,
-9.859700089383779, -3.583252553518815, -14.102128170426658, -9.342011124153293,
1.0005416851977444, -16.051618774216255, -5.672472396931226, 1.7668494859252268,
-7.640221275141469, -2.5082324479790303, 1.3130816704329216, -9.858419654561617,
8.381546622604251, 0.6326796464065009, -19.51621632003039, 5.187166071435882,
-0.05404024708322096, -19.99522865026741, 9.012487740616628, 3.735960150068121,
-11.616205262393686, -2.356239353410211, 0.7368737613319144, -14.867814935792984,
-0.6045964213256109, 9.144756320060347, -10.677346216208095, -1.8717524018953609,
6.790062906228513, -6.344204087988077, -5.996008046598558, 3.2176375018386163,
-13.225248229393166, -8.47979819502174, 3.368796423118927, -10.991001499861499,
-15.98716512133835, 5.413009668135769, -7.432906028535535, -12.809997625472734,
4.9113521527682344, -8.386411939107568, -16.34511284716634, 0.46171453618270275,
-5.626895616788347, -9.43740656543724, 4.820938059234601, -4.42349698524241,
-10.99610701082201, -2.345136878973268, -0.3346570562332274, -8.072977529775647,
-3.140720120955881, -3.466212509633998, -7.102259649755588, -0.5642462166773914,
-5.341787629494282, -4.286112558730209, 2.43347299645763, -3.9614193076893516,
-2.442245456964112, -2.1996239480794824, -5.226997920922554, 3.2542482962164603,
-0.25622037427908195, -7.749873814404444, 1.5421188749949264, -3.0351883753049242,
-7.018283616884715, 4.176292658098491, -2.1096757043433843, -5.156827720054233,
4.436470222786272, 3.971687781989715, -5.790428319262076, 5.7655731326174875,
1.8022090120613812, -3.665962089576448, 4.901999742540309, 4.845669604159658,
-2.568506475033603, 1.113672410685344, 5.01501691507889, -0.2683232506141991,
-3.443258649642627, 4.040409606276117, -0.03262707058150612, -5.044899872249311,
-4.810599080247066, 6.781632318363193],
'id': 122268025,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]',
'molecular_formula': 'C27H33N9O15P2',
'molecule_hash': '39ded279fe8d0148987658205a2d53ee395c92b3'},
'molecular_charge': -2.0,
'molecular_multiplicity': 1,
'name': 'C27H33N9O15P2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C',
'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'N', 'C',
'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'O', 'C', 'N', 'C', 'O', 'O', 'O', 'O',
'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpgtbo6r3p_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-bs6l2
*** at Fri Aug 2 02:34:01 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 6144 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N 6.640808599106 0.302255164689 -18.808028603124 14.003074004430
C 6.097674073418 1.298271177831 -16.488114878401 12.000000000000
N 8.001978682732 2.177204227650 -15.042222816337 14.003074004430
C 7.414492514544 3.067899895861 -12.728317262505 12.000000000000
N 5.151001261491 3.245931168152 -11.619506216528 14.003074004430
C 3.287611612663 2.380150777780 -13.119048683026 12.000000000000
C 3.609344022579 1.378101251596 -15.553633334321 12.000000000000
N 1.317705107164 0.621105108524 -16.568921562625 14.003074004430
C -0.349222612370 1.148006019237 -14.789797420130 12.000000000000
N 0.730906828790 2.235242632401 -12.655911478541 14.003074004430
C -0.602527056646 3.053896752983 -10.381814660973 12.000000000000
H 0.814351089723 3.155787416975 -8.871210652038 1.007825032230
C -1.880906499150 5.659095793130 -10.620644186325 12.000000000000
O -0.138249000345 7.583384365157 -9.844051236830 15.994914619570
H -2.524855297846 5.969089554082 -12.558401531718 1.007825032230
C -4.164894325750 5.366155664171 -8.852358281848 12.000000000000
O -3.420244339693 5.794827787232 -6.279570385821 15.994914619570
H -5.725987712259 6.634270238301 -9.337422322580 1.007825032230
C -4.888665375086 2.618269333893 -9.323382222372 12.000000000000
C -6.747087124054 2.343957000075 -11.487914138490 12.000000000000
O -7.232974700748 -0.235915602523 -11.863244538792 15.994914619570
P -9.714288749328 -0.772005416586 -13.864072706042 30.973761998420
O -11.920251603152 0.286623086239 -11.896355952620 15.994914619570
P -14.606361679033 1.895569209894 -12.192113025871 30.973761998420
O -15.274479632706 1.911822362580 -9.032811213594 15.994914619570
C -14.470993922288 4.000987839357 -7.568515524905 12.000000000000
C -13.837296080699 2.941761034539 -4.940162637730 12.000000000000
H -13.689301928322 4.509112667654 -3.571964086177 1.007825032230
O -15.811769683806 1.347109869401 -4.091942914268 15.994914619570
C -11.241301459388 1.622857270782 -5.103299909347 12.000000000000
H -11.278907285469 0.344563582477 -6.729964406559 1.007825032230
O -9.357246615148 3.512062533557 -5.708674966350 15.994914619570
C -10.219768928928 0.270836520054 -2.730939569927 12.000000000000
H -9.716124514896 1.786615907061 -1.377279126260 1.007825032230
O -11.947853782966 -1.429107120665 -1.623803847259 15.994914619570
C -7.714668709622 -1.107413173569 -3.458323020076 12.000000000000
N -5.602058779193 -0.530859677920 -1.748532611251 14.003074004430
C -3.477289888816 0.998733706800 -2.709237669577 12.000000000000
C -1.661616129427 -0.588920876501 -4.222322023938 12.000000000000
C 0.774990650054 0.069393060078 -4.507503626282 12.000000000000
C 2.523591117736 -1.416139587195 -6.198774083223 12.000000000000
C 1.753638481808 2.330910588681 -3.167045624486 12.000000000000
C 4.349207221659 3.304525699969 -3.830615593074 12.000000000000
C 0.347196131634 3.461232808674 -1.372228404082 12.000000000000
C -2.202648235771 2.462058590642 -0.560323924169 12.000000000000
N -1.823902163252 1.010920301009 1.782181958248 14.003074004430
C -3.323985736622 -0.829327695366 2.198548248961 12.000000000000
C -3.020010431918 -2.318103251900 4.618253256485 12.000000000000
N -5.072754389984 -3.827423545811 5.134016743890 14.003074004430
O -1.177390768764 -2.190787106674 6.005267326243 15.994914619570
C -5.540774432334 -1.502651874243 0.570462071937 12.000000000000
N -7.449138004911 -2.901939606766 1.376857055140 14.003074004430
C -7.329596529593 -4.064744782246 3.690598698822 12.000000000000
O -9.038740459346 -5.347941185702 4.582816420713 15.994914619570
O -16.606945453042 0.299288356371 -13.383944008604 15.994914619570
O -14.067969925413 4.601508492250 -12.867931392921 15.994914619570
O -9.859700089384 -3.583252553519 -14.102128170427 15.994914619570
O -9.342011124153 1.000541685198 -16.051618774216 15.994914619570
H -5.672472396931 1.766849485925 -7.640221275141 1.007825032230
O -2.508232447979 1.313081670433 -9.858419654562 15.994914619570
H 8.381546622604 0.632679646407 -19.516216320030 1.007825032230
H 5.187166071436 -0.054040247083 -19.995228650267 1.007825032230
H 9.012487740617 3.735960150068 -11.616205262394 1.007825032230
H -2.356239353410 0.736873761332 -14.867814935793 1.007825032230
H -0.604596421326 9.144756320060 -10.677346216208 1.007825032230
H -1.871752401895 6.790062906229 -6.344204087988 1.007825032230
H -5.996008046599 3.217637501839 -13.225248229393 1.007825032230
H -8.479798195022 3.368796423119 -10.991001499861 1.007825032230
H -15.987165121338 5.413009668136 -7.432906028536 1.007825032230
H -12.809997625473 4.911352152768 -8.386411939108 1.007825032230
H -16.345112847166 0.461714536183 -5.626895616788 1.007825032230
H -9.437406565437 4.820938059235 -4.423496985242 1.007825032230
H -10.996107010822 -2.345136878973 -0.334657056233 1.007825032230
H -8.072977529776 -3.140720120956 -3.466212509634 1.007825032230
H -7.102259649756 -0.564246216677 -5.341787629494 1.007825032230
H -4.286112558730 2.433472996458 -3.961419307689 1.007825032230
H -2.442245456964 -2.199623948079 -5.226997920923 1.007825032230
H 3.254248296216 -0.256220374279 -7.749873814404 1.007825032230
H 1.542118874995 -3.035188375305 -7.018283616885 1.007825032230
H 4.176292658098 -2.109675704343 -5.156827720054 1.007825032230
H 4.436470222786 3.971687781990 -5.790428319262 1.007825032230
H 5.765573132617 1.802209012061 -3.665962089576 1.007825032230
H 4.901999742540 4.845669604160 -2.568506475034 1.007825032230
H 1.113672410685 5.015016915079 -0.268323250614 1.007825032230
H -3.443258649643 4.040409606276 -0.032627070582 1.007825032230
H -5.044899872249 -4.810599080247 6.781632318363 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00141 B = 0.00061 C = 0.00045 [cm^-1]
Rotational constants: A = 42.23800 B = 18.27457 C = 13.62368 [MHz]
Nuclear repulsion = 8515.921958827362687
Charge = -2
Multiplicity = 1
Electrons = 410
Nalpha = 205
Nbeta = 205
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 388
Number of basis functions: 816
Number of Cartesian functions: 869
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 1720374
Total Blocks = 11629
Max Points = 256
Max Functions = 470
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
==> DiskDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 4
Integrals threads: 4
Memory [MiB]: 4147
Algorithm: Disk
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 1549
Number of basis functions: 4723
Number of Cartesian functions: 5605
Spherical Harmonics?: true
Max angular momentum: 4
Cached 3.3% of DFT collocation blocks in 0.435 [GiB].
Minimum eigenvalue in the overlap matrix is 5.1914992717E-04.
Reciprocal condition number of the overlap matrix is 6.8869974561E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 816 816
-------------------------
Total 816 816
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -3352.76169521623387 -3.35276e+03 0.00000e+00
@DF-RKS iter 1: -3350.02764245026219 2.73405e+00 3.20148e-03 ADIIS/DIIS
@DF-RKS iter 2: -3335.29891608472053 1.47287e+01 5.58042e-03 ADIIS/DIIS
@DF-RKS iter 3: -3302.60070826351921 3.26982e+01 6.99443e-03 ADIIS/DIIS
@DF-RKS iter 4: -3352.67445687396184 -5.00737e+01 1.45314e-03 ADIIS/DIIS
@DF-RKS iter 5: -3353.18435505654816 -5.09898e-01 6.29408e-04 ADIIS/DIIS
@DF-RKS iter 6: -3353.27787580955510 -9.35208e-02 3.76863e-04 ADIIS/DIIS
@DF-RKS iter 7: -3353.30912223961013 -3.12464e-02 2.59901e-04 ADIIS/DIIS
@DF-RKS iter 8: -3353.32891995020964 -1.97977e-02 1.54275e-04 ADIIS/DIIS
@DF-RKS iter 9: -3353.33663725097813 -7.71730e-03 5.48317e-05 DIIS
@DF-RKS iter 10: -3353.33753524693338 -8.97996e-04 1.78135e-05 DIIS
@DF-RKS iter 11: -3353.33761391082999 -7.86639e-05 8.25764e-06 DIIS
@DF-RKS iter 12: -3353.33763198255019 -1.80717e-05 2.90635e-06 DIIS
@DF-RKS iter 13: -3353.33763485950658 -2.87696e-06 1.20501e-06 DIIS
@DF-RKS iter 14: -3353.33763555295263 -6.93446e-07 3.97905e-07 DIIS
@DF-RKS iter 15: -3353.33763596925291 -4.16300e-07 2.06816e-07 DIIS
@DF-RKS iter 16: -3353.33763636101594 -3.91763e-07 1.32347e-07 DIIS
@DF-RKS iter 17: -3353.33763675436239 -3.93346e-07 1.36482e-07 DIIS
@DF-RKS iter 18: -3353.33763762849094 -8.74129e-07 1.66114e-07 DIIS
@DF-RKS iter 19: -3353.33763732574607 3.02745e-07 1.34740e-07 DIIS
@DF-RKS iter 20: -3353.33763752124923 -1.95503e-07 1.53394e-07 DIIS
@DF-RKS iter 21: -3353.33763726749612 2.53753e-07 1.44851e-07 DIIS
@DF-RKS iter 22: -3353.33763732785292 -6.03568e-08 1.52142e-07 DIIS
@DF-RKS iter 23: -3353.33763744759381 -1.19741e-07 1.60332e-07 DIIS
@DF-RKS iter 24: -3353.33763675732007 6.90274e-07 1.53964e-07 DIIS
@DF-RKS iter 25: -3353.33763586323130 8.94089e-07 1.82957e-07 DIIS
@DF-RKS iter 26: -3353.33763635228752 -4.89056e-07 1.66846e-07 DIIS
@DF-RKS iter 27: -3353.33763803005104 -1.67776e-06 2.21146e-07 DIIS
@DF-RKS iter 28: -3353.33763820265085 -1.72600e-07 2.34765e-07 DIIS
@DF-RKS iter 29: -3353.33763343799637 4.76465e-06 6.22329e-07 DIIS
@DF-RKS iter 30: -3353.33763535406206 -1.91607e-06 3.14338e-07 DIIS
@DF-RKS iter 31: -3353.33763793056642 -2.57650e-06 3.70357e-07 DIIS
@DF-RKS iter 32: -3353.33763780805566 1.22511e-07 3.65035e-07 DIIS
@DF-RKS iter 33: -3353.33763684928817 9.58767e-07 2.99081e-07 DIIS
@DF-RKS iter 34: -3353.33763534021182 1.50908e-06 3.22317e-07 DIIS
@DF-RKS iter 35: -3353.33651903328700 1.11631e-03 3.82999e-05 DIIS
@DF-RKS iter 36: -3353.33760921169596 -1.09018e-03 5.90620e-06 DIIS
@DF-RKS iter 37: -3353.33761337302167 -4.16133e-06 5.34150e-06 DIIS
@DF-RKS iter 38: -3353.33758132893672 3.20441e-05 8.59789e-06 DIIS
@DF-RKS iter 39: -3353.33758395152336 -2.62259e-06 8.45410e-06 DIIS
@DF-RKS iter 40: -3353.33758250124993 1.45027e-06 8.55024e-06 DIIS
@DF-RKS iter 41: -3353.33760529023675 -2.27890e-05 6.40159e-06 DIIS
@DF-RKS iter 42: -3353.33763410037272 -2.88101e-05 1.06659e-06 DIIS
@DF-RKS iter 43: -3353.33763478558603 -6.85213e-07 1.47335e-06 DIIS
@DF-RKS iter 44: -3353.33763370959468 1.07599e-06 5.15734e-07 DIIS
@DF-RKS iter 45: -3353.33763170196153 2.00763e-06 1.02276e-06 DIIS
@DF-RKS iter 46: -3353.33763047604998 1.22591e-06 9.83406e-07 DIIS
@DF-RKS iter 47: -3353.33763002760725 4.48443e-07 1.01323e-06 DIIS
@DF-RKS iter 48: -3353.33762840727604 1.62033e-06 1.22228e-06 DIIS
@DF-RKS iter 49: -3353.33762796229576 4.44980e-07 1.30358e-06 DIIS
@DF-RKS iter 50: -3353.33762969682448 -1.73453e-06 9.62836e-07 DIIS
@DF-RKS iter 51: -3353.33763144360091 -1.74678e-06 7.14888e-07 DIIS
@DF-RKS iter 52: -3353.33763183571682 -3.92116e-07 7.58522e-07 DIIS
@DF-RKS iter 53: -3353.33763130250236 5.33214e-07 7.92329e-07 DIIS
@DF-RKS iter 54: -3353.33763209982544 -7.97323e-07 3.79295e-07 DIIS
@DF-RKS iter 55: -3353.33763192851484 1.71311e-07 3.08544e-07 DIIS
@DF-RKS iter 56: -3353.33763188351304 4.50018e-08 3.16465e-07 DIIS
@DF-RKS iter 57: -3353.33763192672950 -4.32165e-08 3.10004e-07 DIIS
@DF-RKS iter 58: -3353.33763213850625 -2.11777e-07 3.16042e-07 DIIS
@DF-RKS iter 59: -3353.33763231096964 -1.72463e-07 3.30923e-07 DIIS
@DF-RKS iter 60: -3353.33763305639013 -7.45420e-07 4.19729e-07 DIIS
@DF-RKS iter 61: -3353.33763097658129 2.07981e-06 1.23644e-07 DIIS
@DF-RKS iter 62: -3353.33762152023564 9.45635e-06 1.97829e-06 DIIS
@DF-RKS iter 63: -3353.33763231287639 -1.07926e-05 2.76205e-07 DIIS
@DF-RKS iter 64: -3353.33763261903914 -3.06163e-07 3.00821e-07 DIIS
@DF-RKS iter 65: -3353.33763073134332 1.88770e-06 4.49857e-07 DIIS
@DF-RKS iter 66: -3353.33763177956735 -1.04822e-06 2.77577e-07 DIIS
@DF-RKS iter 67: -3353.33762959943988 2.18013e-06 7.21537e-07 DIIS
@DF-RKS iter 68: -3353.33763188292687 -2.28349e-06 2.83095e-07 DIIS
@DF-RKS iter 69: -3353.33763010132589 1.78160e-06 5.87075e-07 DIIS
@DF-RKS iter 70: -3353.33762696221720 3.13911e-06 1.26798e-06 DIIS
@DF-RKS iter 71: -3353.33763011793053 -3.15571e-06 5.65968e-07 DIIS
@DF-RKS iter 72: -3353.33763109703341 -9.79103e-07 3.59591e-07 DIIS
@DF-RKS iter 73: -3353.33763110018981 -3.15640e-09 3.65973e-07 DIIS
@DF-RKS iter 74: -3353.33763125511859 -1.54929e-07 3.38658e-07 DIIS
@DF-RKS iter 75: -3353.33763215644876 -9.01330e-07 2.62391e-07 DIIS
@DF-RKS iter 76: -3353.33763187521026 2.81238e-07 2.61467e-07 DIIS
@DF-RKS iter 77: -3353.33763201545480 -1.40245e-07 2.55921e-07 DIIS
@DF-RKS iter 78: -3353.33763164950687 3.65948e-07 2.71279e-07 DIIS
@DF-RKS iter 79: -3353.33763126179565 3.87711e-07 3.15504e-07 DIIS
@DF-RKS iter 80: -3353.33763068323378 5.78562e-07 4.32641e-07 DIIS
@DF-RKS iter 81: -3353.33763059685634 8.63774e-08 4.81723e-07 DIIS
@DF-RKS iter 82: -3353.33763264632125 -2.04946e-06 3.15857e-07 DIIS
@DF-RKS iter 83: -3353.33763002837713 2.61794e-06 6.63635e-07 DIIS
@DF-RKS iter 84: -3353.33763086939143 -8.41014e-07 4.43366e-07 DIIS
@DF-RKS iter 85: -3353.33763100311808 -1.33727e-07 3.53898e-07 DIIS
@DF-RKS iter 86: -3353.33763372497378 -2.72186e-06 4.80942e-07 DIIS
@DF-RKS iter 87: -3353.33763620837362 -2.48340e-06 2.69474e-06 DIIS
@DF-RKS iter 88: -3353.33763613156361 7.68100e-08 1.58761e-06 DIIS
@DF-RKS iter 89: -3353.33763271576117 3.41580e-06 2.59170e-07 DIIS
@DF-RKS iter 90: -3353.33762905834601 3.65742e-06 7.90556e-07 DIIS
@DF-RKS iter 91: -3353.33762584514488 3.21320e-06 1.44590e-06 DIIS
@DF-RKS iter 92: -3353.33761992568998 5.91945e-06 2.31939e-06 DIIS
@DF-RKS iter 93: -3353.33762552060989 -5.59492e-06 1.50388e-06 DIIS
@DF-RKS iter 94: -3353.33762905936783 -3.53876e-06 8.19699e-07 DIIS
@DF-RKS iter 95: -3353.33762832473121 7.34637e-07 9.95791e-07 DIIS
@DF-RKS iter 96: -3353.33762798378484 3.40946e-07 1.08326e-06 DIIS
@DF-RKS iter 97: -3353.33762753418523 4.49600e-07 1.20410e-06 DIIS
@DF-RKS iter 98: -3353.33762787555315 -3.41368e-07 1.15118e-06 DIIS
@DF-RKS iter 99: -3353.33763100061333 -3.12506e-06 9.14559e-08 DIIS
@DF-RKS iter 100: -3353.33763097572273 2.48906e-08 1.39962e-07 DIIS
@DF-RKS iter 101: -3353.33763129063800 -3.14915e-07 1.61312e-07 DIIS
@DF-RKS iter 102: -3353.33763168380801 -3.93170e-07 1.94380e-07 DIIS
@DF-RKS iter 103: -3353.33763359329714 -1.90949e-06 7.35865e-07 DIIS
@DF-RKS iter 104: -3353.33763529219914 -1.69890e-06 1.58587e-06 DIIS
@DF-RKS iter 105: -3353.33763061309264 4.67911e-06 1.81064e-07 DIIS
@DF-RKS iter 106: -3353.33762870421242 1.90888e-06 5.58268e-07 DIIS
@DF-RKS iter 107: -3353.33763360111971 -4.89691e-06 4.75046e-07 DIIS
@DF-RKS iter 108: -3353.33763555830456 -1.95718e-06 2.05636e-06 DIIS
@DF-RKS iter 109: -3353.33763569368466 -1.35380e-07 2.06731e-06 DIIS
@DF-RKS iter 110: -3353.33763568682980 6.85486e-09 2.18981e-06 DIIS
@DF-RKS iter 111: -3353.33763563524008 5.15897e-08 2.11354e-06 DIIS
@DF-RKS iter 112: -3353.33763548134903 1.53891e-07 2.14554e-06 DIIS
@DF-RKS iter 113: -3353.33762978284813 5.69850e-06 5.02154e-06 DIIS
@DF-RKS iter 114: -3353.33750828993698 1.21493e-04 9.27415e-06 DIIS
@DF-RKS iter 115: -3353.33763565686604 -1.27367e-04 1.41996e-06 DIIS
@DF-RKS iter 116: -3353.33763410560186 1.55126e-06 3.79190e-06 DIIS
@DF-RKS iter 117: -3353.33763578920616 -1.68360e-06 1.25775e-06 DIIS
@DF-RKS iter 118: -3353.33763640505549 -6.15849e-07 1.96380e-06 DIIS
@DF-RKS iter 119: -3353.33763634254774 6.25078e-08 1.88057e-06 DIIS
@DF-RKS iter 120: -3353.33763611008499 2.32463e-07 1.80579e-06 DIIS
@DF-RKS iter 121: -3353.33763499861789 1.11147e-06 1.53737e-06 DIIS
@DF-RKS iter 122: -3353.33763171134797 3.28727e-06 1.55596e-06 DIIS
@DF-RKS iter 123: -3353.33763267554878 -9.64201e-07 1.26242e-06 DIIS
@DF-RKS iter 124: -3353.33763202166938 6.53879e-07 1.35014e-06 DIIS
@DF-RKS iter 125: -3353.33762204132108 9.98035e-06 3.87295e-06 DIIS
@DF-RKS iter 126: -3353.33762601645503 -3.97513e-06 2.94535e-06 DIIS
@DF-RKS iter 127: -3353.33762953916403 -3.52271e-06 1.79902e-06 DIIS
@DF-RKS iter 128: -3353.33762925328938 2.85875e-07 1.85035e-06 DIIS
@DF-RKS iter 129: -3353.33762800398563 1.24930e-06 2.17750e-06 DIIS
@DF-RKS iter 130: -3353.33762793360211 7.03835e-08 2.04012e-06 DIIS
@DF-RKS iter 131: -3353.33762742634553 5.07257e-07 1.66918e-06 DIIS
@DF-RKS iter 132: -3353.33762749830203 -7.19565e-08 1.02027e-06 DIIS
@DF-RKS iter 133: -3353.33762740874135 8.95607e-08 1.07132e-06 DIIS
@DF-RKS iter 134: -3353.33762776436015 -3.55619e-07 9.70765e-07 DIIS
@DF-RKS iter 135: -3353.33763141917734 -3.65482e-06 5.80740e-08 DIIS
@DF-RKS iter 136: -3353.33763191948037 -5.00303e-07 1.74116e-07 DIIS
@DF-RKS iter 137: -3353.33763262888351 -7.09403e-07 2.76175e-07 DIIS
@DF-RKS iter 138: -3353.33763323708172 -6.08198e-07 4.37117e-07 DIIS
@DF-RKS iter 139: -3353.33763477466437 -1.53758e-06 9.57429e-07 DIIS
@DF-RKS iter 140: -3353.33763431929219 4.55372e-07 1.00183e-06 DIIS
@DF-RKS iter 141: -3353.33763429686041 2.24318e-08 1.03098e-06 DIIS
@DF-RKS iter 142: -3353.33763414599343 1.50867e-07 9.61977e-07 DIIS
@DF-RKS iter 143: -3353.33763281787833 1.32812e-06 1.14291e-06 DIIS
@DF-RKS iter 144: -3353.33763171541977 1.10246e-06 1.33595e-06 DIIS
@DF-RKS iter 145: -3353.33762374310254 7.97232e-06 2.88827e-06 DIIS
@DF-RKS iter 146: -3353.33763103623369 -7.29313e-06 1.31977e-06 DIIS
@DF-RKS iter 147: -3353.33763109282609 -5.65924e-08 1.09320e-06 DIIS
@DF-RKS iter 148: -3353.33763105739899 3.54271e-08 1.07698e-06 DIIS
@DF-RKS iter 149: -3353.33763083758186 2.19817e-07 2.00389e-07 DIIS
@DF-RKS iter 150: -3353.33762963420213 1.20338e-06 9.02592e-07 DIIS
@DF-RKS iter 151: -3353.33762908961808 5.44584e-07 1.00997e-06 DIIS
@DF-RKS iter 152: -3353.33763078977609 -1.70016e-06 5.82978e-07 DIIS
@DF-RKS iter 153: -3353.33763139523126 -6.05455e-07 4.89879e-07 DIIS
@DF-RKS iter 154: -3353.33763318636284 -1.79113e-06 7.73944e-07 DIIS
@DF-RKS iter 155: -3353.33763500100304 -1.81464e-06 1.50105e-06 DIIS
@DF-RKS iter 156: -3353.33763269060000 2.31040e-06 6.64941e-07 DIIS
@DF-RKS iter 157: -3353.33763259925217 9.13478e-08 8.49336e-07 DIIS
@DF-RKS iter 158: -3353.33763279459617 -1.95344e-07 1.07309e-06 DIIS
@DF-RKS iter 159: -3353.33763336947868 -5.74883e-07 1.64098e-06 DIIS
@DF-RKS iter 160: -3353.33763309328288 2.76196e-07 1.61382e-06 DIIS
@DF-RKS iter 161: -3353.33763291132573 1.81957e-07 1.53251e-06 DIIS
@DF-RKS iter 162: -3353.33757706583947 5.58455e-05 4.36031e-06 DIIS
@DF-RKS iter 163: -3353.33763281092979 -5.57451e-05 6.92169e-07 DIIS
@DF-RKS iter 164: -3353.33763231105104 4.99879e-07 5.83171e-07 DIIS
@DF-RKS iter 165: -3353.33763216710577 1.43945e-07 5.51648e-07 DIIS
@DF-RKS iter 166: -3353.33763102220155 1.14490e-06 5.19688e-07 DIIS
@DF-RKS iter 167: -3353.33763092261825 9.95833e-08 4.95522e-07 DIIS
@DF-RKS iter 168: -3353.33763097195606 -4.93378e-08 3.79012e-07 DIIS
@DF-RKS iter 169: -3353.33763017092451 8.01032e-07 4.91052e-07 DIIS
@DF-RKS iter 170: -3353.33763125719861 -1.08627e-06 3.77064e-07 DIIS
@DF-RKS iter 171: -3353.33763177139917 -5.14201e-07 3.98034e-07 DIIS
@DF-RKS iter 172: -3353.33762887833427 2.89306e-06 7.14086e-07 DIIS
@DF-RKS iter 173: -3353.33763114620888 -2.26787e-06 4.53201e-07 DIIS
@DF-RKS iter 174: -3353.33763102101057 1.25198e-07 4.67653e-07 DIIS
@DF-RKS iter 175: -3353.33763089221065 1.28800e-07 4.79105e-07 DIIS
@DF-RKS iter 176: -3353.33762830463866 2.58757e-06 8.27240e-07 DIIS
@DF-RKS iter 177: -3353.33762669565749 1.60898e-06 1.12113e-06 DIIS
@DF-RKS iter 178: -3353.33762808513438 -1.38948e-06 8.96720e-07 DIIS
@DF-RKS iter 179: -3353.33762779810331 2.87031e-07 9.48000e-07 DIIS
@DF-RKS iter 180: -3353.33763087096850 -3.07287e-06 4.12269e-07 DIIS
@DF-RKS iter 181: -3353.33762777338961 3.09758e-06 8.71892e-07 DIIS
@DF-RKS iter 182: -3353.33763188174407 -4.10835e-06 2.59484e-07 DIIS
@DF-RKS iter 183: -3353.33763320502067 -1.32328e-06 5.90282e-07 DIIS
@DF-RKS iter 184: -3353.33763176096363 1.44406e-06 4.48677e-07 DIIS
@DF-RKS iter 185: -3353.33763087180887 8.89155e-07 5.87907e-07 DIIS
@DF-RKS iter 186: -3353.33763105043863 -1.78630e-07 5.73632e-07 DIIS
@DF-RKS iter 187: -3353.33763091923856 1.31200e-07 6.18396e-07 DIIS
@DF-RKS iter 188: -3353.33763083515396 8.40846e-08 6.27838e-07 DIIS
@DF-RKS iter 189: -3353.33763086419731 -2.90433e-08 6.13154e-07 DIIS
@DF-RKS iter 190: -3353.33763104233913 -1.78142e-07 8.19964e-07 DIIS
@DF-RKS iter 191: -3353.33763111017061 -6.78315e-08 7.53927e-07 DIIS
@DF-RKS iter 192: -3353.33763158979400 -4.79623e-07 7.34087e-07 DIIS
@DF-RKS iter 193: -3353.33762735640175 4.23339e-06 1.60198e-06 DIIS
@DF-RKS iter 194: -3353.33762897903080 -1.62263e-06 6.57092e-07 DIIS
@DF-RKS iter 195: -3353.33763130777834 -2.32875e-06 2.82566e-07 DIIS
@DF-RKS iter 196: -3353.33763156728128 -2.59503e-07 2.75476e-07 DIIS
@DF-RKS iter 197: -3353.33763266305823 -1.09578e-06 4.50587e-07 DIIS
@DF-RKS iter 198: -3353.33763188309513 7.79963e-07 3.30739e-07 DIIS
@DF-RKS iter 199: -3353.33763149664765 3.86447e-07 4.52036e-07 DIIS
@DF-RKS iter 200: -3353.33763100251326 4.94134e-07 5.42198e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176142}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 10-11-12 177.41
ids :
{137174839}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137174700}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.50.1 |
| openff.toolkit | 0.14.5 |
| basis_set_exchange | v0.9.1 |
| qcelemental | 0.27.1 |
| rdkit | 2023.09.2 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 127 | 182 | 0 | 9 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 11656 | 48 | 635 | 113 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 75
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175784, 137175785, 137175786, 137175790, 137175793, 137175795, 137175804,
137175826, 137175829, 137175830, 137175836, 137175838, 137175839, 137175917,
137175927, 137175931, 137175933, 137175954, 137175961, 137175962, 137175963,
137175971, 137175973, 137175974, 137175975, 137175977, 137175978, 137175980,
137175994, 137176012, 137176013, 137176020, 137176031, 137176033, 137176034,
137176041, 137176042, 137176043, 137176051, 137176052, 137176054, 137176055,
137176061, 137176072, 137176078, 137176091, 137176092, 137176093, 137176095,
137176096, 137176097, 137176098, 137176107, 137176109, 137176110, 137176127,
137176128, 137176130, 137176132, 137176141, 137176145, 137176156, 137176157,
137176158, 137176166, 137176167, 137176168, 137176169, 137176172, 137176173,
137176174, 137176175, 137176176, 137176178, 137176179}
-------------------------------------
-------------------------------------
count : 28
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175794, 137175805, 137175820, 137175821, 137175919, 137175920, 137175926,
137175929, 137175934, 137175935, 137175937, 137175938, 137175940, 137175952,
137175953, 137175991, 137175992, 137175995, 137176032, 137176045, 137176063,
137176073, 137176075, 137176076, 137176077, 137176079, 137176108, 137176129}
-------------------------------------
-------------------------------------
count : 7
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175236, 137175208, 137539280, 137175249, 137230744, 137175291, 137190303}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Friday, 02 August 2024 02:34AM
Process ID: 511
Host: openff-qca-qm-lw-standard-7cb547f4c-bs6l2
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 6.0 GiB
Threads: 4
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 60, 1.0], [0, 61, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 62, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 63, 1.0], [9, 10, 1.0], [10, 59, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 64, 1.0], [15, 16, 1.0],
[15, 17, 1.0], [15, 18, 1.0], [16, 65, 1.0], [18, 19, 1.0], [18, 58, 1.0], [18, 59, 1.0],
[19, 20, 1.0], [19, 66, 1.0], [19, 67, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 56, 1.0],
[21, 57, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 54, 1.0], [23, 55, 2.0], [24, 25, 1.0],
[25, 26, 1.0], [25, 68, 1.0], [25, 69, 1.0], [26, 27, 1.0], [26, 28, 1.0], [26, 29, 1.0],
[28, 70, 1.0], [29, 30, 1.0], [29, 31, 1.0], [29, 32, 1.0], [31, 71, 1.0], [32, 33, 1.0],
[32, 34, 1.0], [32, 35, 1.0], [34, 72, 1.0], [35, 36, 1.0], [35, 73, 1.0], [35, 74, 1.0],
[36, 50, 1.0], [36, 37, 1.0], [37, 38, 1.0], [37, 44, 1.0], [37, 75, 1.0], [38, 39, 2.0],
[38, 76, 1.0], [39, 40, 1.0], [39, 41, 1.0], [40, 77, 1.0], [40, 78, 1.0], [40, 79, 1.0],
[41, 42, 1.0], [41, 43, 2.0], [42, 80, 1.0], [42, 81, 1.0], [42, 82, 1.0], [43, 44, 1.0],
[43, 83, 1.0], [44, 45, 1.0], [44, 84, 1.0], [45, 46, 2.0], [46, 47, 1.0], [46, 50, 1.0],
[47, 48, 1.0], [47, 49, 2.0], [48, 52, 1.0], [48, 85, 1.0], [50, 51, 2.0], [51, 52, 1.0],
[52, 53, 2.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [6.640808599105957, 0.3022551646886008, -18.808028603123994, 6.097674073417653,
1.2982711778309066, -16.488114878400932, 8.001978682732055, 2.177204227650037,
-15.042222816337198, 7.414492514544036, 3.0678998958611494, -12.728317262505266,
5.151001261491075, 3.245931168152214, -11.619506216527906, 3.2876116126634325,
2.3801507777795528, -13.119048683026385, 3.609344022579051, 1.3781012515960496,
-15.553633334321265, 1.3177051071636052, 0.6211051085244238, -16.568921562624503,
-0.3492226123698756, 1.14800601923727, -14.789797420130045, 0.7309068287902162,
2.235242632400653, -12.655911478541235, -0.6025270566456487, 3.053896752982838,
-10.38181466097303, 0.8143510897229387, 3.1557874169750266, -8.87121065203819,
-1.8809064991498645, 5.659095793130448, -10.620644186325123, -0.13824900034539084,
7.583384365156887, -9.844051236829776, -2.5248552978462397, 5.969089554081943,
-12.558401531718083, -4.164894325750177, 5.366155664170744, -8.852358281848495,
-3.420244339693197, 5.794827787231516, -6.279570385820529, -5.725987712259146,
6.634270238301356, -9.337422322579547, -4.888665375086265, 2.618269333892794,
-9.323382222371889, -6.747087124053842, 2.343957000074812, -11.487914138489772,
-7.232974700748358, -0.23591560252272756, -11.863244538791609, -9.714288749328126,
-0.7720054165857657, -13.864072706041712, -11.920251603152295, 0.2866230862388703,
-11.896355952620324, -14.606361679033341, 1.895569209893808, -12.192113025871311,
-15.274479632705749, 1.9118223625801811, -9.032811213593874, -14.470993922288327,
4.000987839356937, -7.568515524905424, -13.837296080699334, 2.9417610345390752,
-4.940162637729793, -13.689301928321875, 4.509112667654093, -3.5719640861773523,
-15.811769683806284, 1.3471098694008163, -4.09194291426794, -11.2413014593882,
1.6228572707821274, -5.103299909347263, -11.278907285469362, 0.3445635824769639,
-6.729964406559077, -9.357246615148, 3.5120625335569082, -5.708674966349915,
-10.219768928928398, 0.27083652005423275, -2.73093956992731, -9.716124514895753,
1.7866159070611503, -1.3772791262600206, -11.947853782966234, -1.4291071206645276,
-1.6238038472592509, -7.7146687096216775, -1.1074131735690604, -3.4583230200764934,
-5.602058779193037, -0.5308596779197717, -1.7485326112512425, -3.477289888816476,
0.9987337068000967, -2.709237669577188, -1.6616161294269194, -0.5889208765008556,
-4.222322023937918, 0.7749906500543757, 0.0693930600777897, -4.5075036262818395,
2.5235911177355366, -1.4161395871953781, -6.198774083222922, 1.7536384818077244,
2.3309105886807537, -3.1670456244856346, 4.349207221659153, 3.304525699968774,
-3.830615593073991, 0.3471961316342422, 3.461232808673921, -1.3722284040821766,
-2.2026482357706714, 2.4620585906415093, -0.5603239241691066, -1.8239021632524706,
1.010920301009147, 1.7821819582482397, -3.323985736621842, -0.8293276953663301,
2.1985482489608863, -3.0200104319184544, -2.3181032519004843, 4.618253256485033,
-5.072754389983699, -3.8274235458109787, 5.134016743889933, -1.1773907687639784,
-2.1907871066743305, 6.005267326243423, -5.540774432333714, -1.502651874242943,
0.5704620719371054, -7.449138004911097, -2.9019396067655787, 1.3768570551395756,
-7.329596529592735, -4.064744782245587, 3.6905986988216055, -9.038740459346227,
-5.347941185701744, 4.582816420712553, -16.606945453042318, 0.2992883563711127,
-13.383944008604315, -14.067969925413164, 4.601508492250311, -12.86793139292128,
-9.859700089383779, -3.583252553518815, -14.102128170426658, -9.342011124153293,
1.0005416851977444, -16.051618774216255, -5.672472396931226, 1.7668494859252268,
-7.640221275141469, -2.5082324479790303, 1.3130816704329216, -9.858419654561617,
8.381546622604251, 0.6326796464065009, -19.51621632003039, 5.187166071435882,
-0.05404024708322096, -19.99522865026741, 9.012487740616628, 3.735960150068121,
-11.616205262393686, -2.356239353410211, 0.7368737613319144, -14.867814935792984,
-0.6045964213256109, 9.144756320060347, -10.677346216208095, -1.8717524018953609,
6.790062906228513, -6.344204087988077, -5.996008046598558, 3.2176375018386163,
-13.225248229393166, -8.47979819502174, 3.368796423118927, -10.991001499861499,
-15.98716512133835, 5.413009668135769, -7.432906028535535, -12.809997625472734,
4.9113521527682344, -8.386411939107568, -16.34511284716634, 0.46171453618270275,
-5.626895616788347, -9.43740656543724, 4.820938059234601, -4.42349698524241,
-10.99610701082201, -2.345136878973268, -0.3346570562332274, -8.072977529775647,
-3.140720120955881, -3.466212509633998, -7.102259649755588, -0.5642462166773914,
-5.341787629494282, -4.286112558730209, 2.43347299645763, -3.9614193076893516,
-2.442245456964112, -2.1996239480794824, -5.226997920922554, 3.2542482962164603,
-0.25622037427908195, -7.749873814404444, 1.5421188749949264, -3.0351883753049242,
-7.018283616884715, 4.176292658098491, -2.1096757043433843, -5.156827720054233,
4.436470222786272, 3.971687781989715, -5.790428319262076, 5.7655731326174875,
1.8022090120613812, -3.665962089576448, 4.901999742540309, 4.845669604159658,
-2.568506475033603, 1.113672410685344, 5.01501691507889, -0.2683232506141991,
-3.443258649642627, 4.040409606276117, -0.03262707058150612, -5.044899872249311,
-4.810599080247066, 6.781632318363193],
'id': 122268025,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:63][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:61])[H:62])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:60]3)([H:59])[C:20]([H:67])([H:68])[O:21][P:22](=[O:58])([O-:57])[O:23][P:24](=[O:56])([O-:55])[O:25][C:26]([H:69])([H:70])[C@:27]([H:28])([C@:30]([H:31])([C@:33]([H:34])([C:36]([H:74])([H:75])[N:37]4[C:51]5=[N:52][C:53](=[O:54])[N:49]([C:48](=[O:50])[C:47]5=[N:46][C:45]6([C:38]4([C:39](=[C:40]([C:42](=[C:44]6[H:84])[C:43]([H:81])([H:82])[H:83])[C:41]([H:78])([H:79])[H:80])[H:77])[H:76])[H:85])[H:86])[O:35][H:73])[O:32][H:72])[O:29][H:71])([H:18])[O:17][H:66])([H:15])[O:14][H:65])[H:12])[H:64]',
'molecular_formula': 'C27H33N9O15P2',
'molecule_hash': '39ded279fe8d0148987658205a2d53ee395c92b3'},
'molecular_charge': -2.0,
'molecular_multiplicity': 1,
'name': 'C27H33N9O15P2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C',
'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'H', 'O', 'C', 'N', 'C',
'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'O', 'C', 'N', 'C', 'O', 'O', 'O', 'O',
'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpgtbo6r3p_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-lw-standard-7cb547f4c-bs6l2
*** at Fri Aug 2 02:34:01 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
4 Threads, 6144 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -2, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N 6.640808599106 0.302255164689 -18.808028603124 14.003074004430
C 6.097674073418 1.298271177831 -16.488114878401 12.000000000000
N 8.001978682732 2.177204227650 -15.042222816337 14.003074004430
C 7.414492514544 3.067899895861 -12.728317262505 12.000000000000
N 5.151001261491 3.245931168152 -11.619506216528 14.003074004430
C 3.287611612663 2.380150777780 -13.119048683026 12.000000000000
C 3.609344022579 1.378101251596 -15.553633334321 12.000000000000
N 1.317705107164 0.621105108524 -16.568921562625 14.003074004430
C -0.349222612370 1.148006019237 -14.789797420130 12.000000000000
N 0.730906828790 2.235242632401 -12.655911478541 14.003074004430
C -0.602527056646 3.053896752983 -10.381814660973 12.000000000000
H 0.814351089723 3.155787416975 -8.871210652038 1.007825032230
C -1.880906499150 5.659095793130 -10.620644186325 12.000000000000
O -0.138249000345 7.583384365157 -9.844051236830 15.994914619570
H -2.524855297846 5.969089554082 -12.558401531718 1.007825032230
C -4.164894325750 5.366155664171 -8.852358281848 12.000000000000
O -3.420244339693 5.794827787232 -6.279570385821 15.994914619570
H -5.725987712259 6.634270238301 -9.337422322580 1.007825032230
C -4.888665375086 2.618269333893 -9.323382222372 12.000000000000
C -6.747087124054 2.343957000075 -11.487914138490 12.000000000000
O -7.232974700748 -0.235915602523 -11.863244538792 15.994914619570
P -9.714288749328 -0.772005416586 -13.864072706042 30.973761998420
O -11.920251603152 0.286623086239 -11.896355952620 15.994914619570
P -14.606361679033 1.895569209894 -12.192113025871 30.973761998420
O -15.274479632706 1.911822362580 -9.032811213594 15.994914619570
C -14.470993922288 4.000987839357 -7.568515524905 12.000000000000
C -13.837296080699 2.941761034539 -4.940162637730 12.000000000000
H -13.689301928322 4.509112667654 -3.571964086177 1.007825032230
O -15.811769683806 1.347109869401 -4.091942914268 15.994914619570
C -11.241301459388 1.622857270782 -5.103299909347 12.000000000000
H -11.278907285469 0.344563582477 -6.729964406559 1.007825032230
O -9.357246615148 3.512062533557 -5.708674966350 15.994914619570
C -10.219768928928 0.270836520054 -2.730939569927 12.000000000000
H -9.716124514896 1.786615907061 -1.377279126260 1.007825032230
O -11.947853782966 -1.429107120665 -1.623803847259 15.994914619570
C -7.714668709622 -1.107413173569 -3.458323020076 12.000000000000
N -5.602058779193 -0.530859677920 -1.748532611251 14.003074004430
C -3.477289888816 0.998733706800 -2.709237669577 12.000000000000
C -1.661616129427 -0.588920876501 -4.222322023938 12.000000000000
C 0.774990650054 0.069393060078 -4.507503626282 12.000000000000
C 2.523591117736 -1.416139587195 -6.198774083223 12.000000000000
C 1.753638481808 2.330910588681 -3.167045624486 12.000000000000
C 4.349207221659 3.304525699969 -3.830615593074 12.000000000000
C 0.347196131634 3.461232808674 -1.372228404082 12.000000000000
C -2.202648235771 2.462058590642 -0.560323924169 12.000000000000
N -1.823902163252 1.010920301009 1.782181958248 14.003074004430
C -3.323985736622 -0.829327695366 2.198548248961 12.000000000000
C -3.020010431918 -2.318103251900 4.618253256485 12.000000000000
N -5.072754389984 -3.827423545811 5.134016743890 14.003074004430
O -1.177390768764 -2.190787106674 6.005267326243 15.994914619570
C -5.540774432334 -1.502651874243 0.570462071937 12.000000000000
N -7.449138004911 -2.901939606766 1.376857055140 14.003074004430
C -7.329596529593 -4.064744782246 3.690598698822 12.000000000000
O -9.038740459346 -5.347941185702 4.582816420713 15.994914619570
O -16.606945453042 0.299288356371 -13.383944008604 15.994914619570
O -14.067969925413 4.601508492250 -12.867931392921 15.994914619570
O -9.859700089384 -3.583252553519 -14.102128170427 15.994914619570
O -9.342011124153 1.000541685198 -16.051618774216 15.994914619570
H -5.672472396931 1.766849485925 -7.640221275141 1.007825032230
O -2.508232447979 1.313081670433 -9.858419654562 15.994914619570
H 8.381546622604 0.632679646407 -19.516216320030 1.007825032230
H 5.187166071436 -0.054040247083 -19.995228650267 1.007825032230
H 9.012487740617 3.735960150068 -11.616205262394 1.007825032230
H -2.356239353410 0.736873761332 -14.867814935793 1.007825032230
H -0.604596421326 9.144756320060 -10.677346216208 1.007825032230
H -1.871752401895 6.790062906229 -6.344204087988 1.007825032230
H -5.996008046599 3.217637501839 -13.225248229393 1.007825032230
H -8.479798195022 3.368796423119 -10.991001499861 1.007825032230
H -15.987165121338 5.413009668136 -7.432906028536 1.007825032230
H -12.809997625473 4.911352152768 -8.386411939108 1.007825032230
H -16.345112847166 0.461714536183 -5.626895616788 1.007825032230
H -9.437406565437 4.820938059235 -4.423496985242 1.007825032230
H -10.996107010822 -2.345136878973 -0.334657056233 1.007825032230
H -8.072977529776 -3.140720120956 -3.466212509634 1.007825032230
H -7.102259649756 -0.564246216677 -5.341787629494 1.007825032230
H -4.286112558730 2.433472996458 -3.961419307689 1.007825032230
H -2.442245456964 -2.199623948079 -5.226997920923 1.007825032230
H 3.254248296216 -0.256220374279 -7.749873814404 1.007825032230
H 1.542118874995 -3.035188375305 -7.018283616885 1.007825032230
H 4.176292658098 -2.109675704343 -5.156827720054 1.007825032230
H 4.436470222786 3.971687781990 -5.790428319262 1.007825032230
H 5.765573132617 1.802209012061 -3.665962089576 1.007825032230
H 4.901999742540 4.845669604160 -2.568506475034 1.007825032230
H 1.113672410685 5.015016915079 -0.268323250614 1.007825032230
H -3.443258649643 4.040409606276 -0.032627070582 1.007825032230
H -5.044899872249 -4.810599080247 6.781632318363 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00141 B = 0.00061 C = 0.00045 [cm^-1]
Rotational constants: A = 42.23800 B = 18.27457 C = 13.62368 [MHz]
Nuclear repulsion = 8515.921958827362687
Charge = -2
Multiplicity = 1
Electrons = 410
Nalpha = 205
Nbeta = 205
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 388
Number of basis functions: 816
Number of Cartesian functions: 869
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 1720374
Total Blocks = 11629
Max Points = 256
Max Functions = 470
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10, 37, 46, 49, 52 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20, 26-27, 30, 33, 36, 38-45, 47-48, 51, 53 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 18, 28, 31, 34, 59, 61-86 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 21, 23, 25, 29, 32, 35, 50, 54-58, 60 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
==> DiskDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 4
Integrals threads: 4
Memory [MiB]: 4147
Algorithm: Disk
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 1549
Number of basis functions: 4723
Number of Cartesian functions: 5605
Spherical Harmonics?: true
Max angular momentum: 4
Cached 3.3% of DFT collocation blocks in 0.435 [GiB].
Minimum eigenvalue in the overlap matrix is 5.1914992717E-04.
Reciprocal condition number of the overlap matrix is 6.8869974561E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 816 816
-------------------------
Total 816 816
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -3352.76169521623387 -3.35276e+03 0.00000e+00
@DF-RKS iter 1: -3350.02764245026219 2.73405e+00 3.20148e-03 ADIIS/DIIS
@DF-RKS iter 2: -3335.29891608472053 1.47287e+01 5.58042e-03 ADIIS/DIIS
@DF-RKS iter 3: -3302.60070826351921 3.26982e+01 6.99443e-03 ADIIS/DIIS
@DF-RKS iter 4: -3352.67445687396184 -5.00737e+01 1.45314e-03 ADIIS/DIIS
@DF-RKS iter 5: -3353.18435505654816 -5.09898e-01 6.29408e-04 ADIIS/DIIS
@DF-RKS iter 6: -3353.27787580955510 -9.35208e-02 3.76863e-04 ADIIS/DIIS
@DF-RKS iter 7: -3353.30912223961013 -3.12464e-02 2.59901e-04 ADIIS/DIIS
@DF-RKS iter 8: -3353.32891995020964 -1.97977e-02 1.54275e-04 ADIIS/DIIS
@DF-RKS iter 9: -3353.33663725097813 -7.71730e-03 5.48317e-05 DIIS
@DF-RKS iter 10: -3353.33753524693338 -8.97996e-04 1.78135e-05 DIIS
@DF-RKS iter 11: -3353.33761391082999 -7.86639e-05 8.25764e-06 DIIS
@DF-RKS iter 12: -3353.33763198255019 -1.80717e-05 2.90635e-06 DIIS
@DF-RKS iter 13: -3353.33763485950658 -2.87696e-06 1.20501e-06 DIIS
@DF-RKS iter 14: -3353.33763555295263 -6.93446e-07 3.97905e-07 DIIS
@DF-RKS iter 15: -3353.33763596925291 -4.16300e-07 2.06816e-07 DIIS
@DF-RKS iter 16: -3353.33763636101594 -3.91763e-07 1.32347e-07 DIIS
@DF-RKS iter 17: -3353.33763675436239 -3.93346e-07 1.36482e-07 DIIS
@DF-RKS iter 18: -3353.33763762849094 -8.74129e-07 1.66114e-07 DIIS
@DF-RKS iter 19: -3353.33763732574607 3.02745e-07 1.34740e-07 DIIS
@DF-RKS iter 20: -3353.33763752124923 -1.95503e-07 1.53394e-07 DIIS
@DF-RKS iter 21: -3353.33763726749612 2.53753e-07 1.44851e-07 DIIS
@DF-RKS iter 22: -3353.33763732785292 -6.03568e-08 1.52142e-07 DIIS
@DF-RKS iter 23: -3353.33763744759381 -1.19741e-07 1.60332e-07 DIIS
@DF-RKS iter 24: -3353.33763675732007 6.90274e-07 1.53964e-07 DIIS
@DF-RKS iter 25: -3353.33763586323130 8.94089e-07 1.82957e-07 DIIS
@DF-RKS iter 26: -3353.33763635228752 -4.89056e-07 1.66846e-07 DIIS
@DF-RKS iter 27: -3353.33763803005104 -1.67776e-06 2.21146e-07 DIIS
@DF-RKS iter 28: -3353.33763820265085 -1.72600e-07 2.34765e-07 DIIS
@DF-RKS iter 29: -3353.33763343799637 4.76465e-06 6.22329e-07 DIIS
@DF-RKS iter 30: -3353.33763535406206 -1.91607e-06 3.14338e-07 DIIS
@DF-RKS iter 31: -3353.33763793056642 -2.57650e-06 3.70357e-07 DIIS
@DF-RKS iter 32: -3353.33763780805566 1.22511e-07 3.65035e-07 DIIS
@DF-RKS iter 33: -3353.33763684928817 9.58767e-07 2.99081e-07 DIIS
@DF-RKS iter 34: -3353.33763534021182 1.50908e-06 3.22317e-07 DIIS
@DF-RKS iter 35: -3353.33651903328700 1.11631e-03 3.82999e-05 DIIS
@DF-RKS iter 36: -3353.33760921169596 -1.09018e-03 5.90620e-06 DIIS
@DF-RKS iter 37: -3353.33761337302167 -4.16133e-06 5.34150e-06 DIIS
@DF-RKS iter 38: -3353.33758132893672 3.20441e-05 8.59789e-06 DIIS
@DF-RKS iter 39: -3353.33758395152336 -2.62259e-06 8.45410e-06 DIIS
@DF-RKS iter 40: -3353.33758250124993 1.45027e-06 8.55024e-06 DIIS
@DF-RKS iter 41: -3353.33760529023675 -2.27890e-05 6.40159e-06 DIIS
@DF-RKS iter 42: -3353.33763410037272 -2.88101e-05 1.06659e-06 DIIS
@DF-RKS iter 43: -3353.33763478558603 -6.85213e-07 1.47335e-06 DIIS
@DF-RKS iter 44: -3353.33763370959468 1.07599e-06 5.15734e-07 DIIS
@DF-RKS iter 45: -3353.33763170196153 2.00763e-06 1.02276e-06 DIIS
@DF-RKS iter 46: -3353.33763047604998 1.22591e-06 9.83406e-07 DIIS
@DF-RKS iter 47: -3353.33763002760725 4.48443e-07 1.01323e-06 DIIS
@DF-RKS iter 48: -3353.33762840727604 1.62033e-06 1.22228e-06 DIIS
@DF-RKS iter 49: -3353.33762796229576 4.44980e-07 1.30358e-06 DIIS
@DF-RKS iter 50: -3353.33762969682448 -1.73453e-06 9.62836e-07 DIIS
@DF-RKS iter 51: -3353.33763144360091 -1.74678e-06 7.14888e-07 DIIS
@DF-RKS iter 52: -3353.33763183571682 -3.92116e-07 7.58522e-07 DIIS
@DF-RKS iter 53: -3353.33763130250236 5.33214e-07 7.92329e-07 DIIS
@DF-RKS iter 54: -3353.33763209982544 -7.97323e-07 3.79295e-07 DIIS
@DF-RKS iter 55: -3353.33763192851484 1.71311e-07 3.08544e-07 DIIS
@DF-RKS iter 56: -3353.33763188351304 4.50018e-08 3.16465e-07 DIIS
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@DF-RKS iter 197: -3353.33763266305823 -1.09578e-06 4.50587e-07 DIIS
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@DF-RKS iter 199: -3353.33763149664765 3.86447e-07 4.52036e-07 DIIS
@DF-RKS iter 200: -3353.33763100251326 4.94134e-07 5.42198e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176142}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 10-11-12 175.93
ids :
{137174839}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137174700}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.50.1 |
| openff.toolkit | 0.14.5 |
| basis_set_exchange | v0.9.1 |
| qcelemental | 0.27.1 |
| rdkit | 2023.09.2 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 231 | 50 | 0 | 37 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20207 | 80 | 12 | 139 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 67
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175781, 137175785, 137175789, 137175790, 137175791, 137175793, 137175795,
137175796, 137175800, 137175802, 137175804, 137175805, 137175806, 137175807,
137175812, 137175817, 137175821, 137175827, 137175830, 137176017, 137176019,
137176020, 137176023, 137176028, 137176030, 137176031, 137176032, 137176034,
137176035, 137176038, 137176039, 137176040, 137176047, 137176048, 137176049,
137176051, 137176052, 137176055, 137176057, 137176058, 137176060, 137176061,
137176063, 137176065, 137176066, 137176067, 137176068, 137176070, 137176074,
137176082, 137176092, 137176099, 137176100, 137176102, 137176122, 137176125,
137176126, 137176130, 137176131, 137176134, 137176137, 137176138, 137176143,
137176144, 137176145, 137176152, 137176153}
-------------------------------------
-------------------------------------
count : 19
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175484, 137175495, 137175673, 137190303, 137230744, 137589884, 137868191,
137937470, 138112638, 138121478, 138252264, 138306029, 138329292, 138334340,
138334756, 138468944, 138486731, 138495987, 138514648}
-------------------------------------
-------------------------------------
count : 15
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176080, 137176083, 137176085, 137176088, 137176089, 137176090,
137176094, 137176095, 137176098, 137176105, 137176107, 137176109, 137176110,
137176135}
-------------------------------------
-------------------------------------
count : 3
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 22-23-24 175.27
ids :
{137175552, 138491601, 137175546}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 06 October 2024 05:35AM
Process ID: 138
Host: openff-qca-qm-jw-phos-dc7495cbc-c296k
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-10.707368011866086, -4.691985567041414, -1.940388887185609, -9.126737349071664,
-2.987323417513856, -0.7262162971281667, -9.891080051701088, -0.5826542000556374,
-0.4919787546320853, -8.302337290736777, 1.0606088265090328, 0.7008553656824723,
-6.041041794211323, 0.5777604111078778, 1.6932771521447934, -5.341560423000736,
-1.8366185353158424, 1.4327420048414048, -6.773043187989185, -3.7384887322081535,
0.2394589716596815, -5.503330529259828, -6.034598656137042, 0.27030880450102185,
-3.362950886029626, -5.477279900200001, 1.4612294611842813, -3.138784221380494,
-3.0057275558240675, 2.2177983654015767, -0.9608251288683803, -1.8945131034553655,
3.5771535097025455, -0.15970705776340258, -3.4191753226229458, 4.746836333607694,
1.009046063359891, -0.7680883352804171, 1.8298429563724763, 2.664087594569765,
-2.69457468320013, 0.898731673719831, 0.0811900071953352, 0.168164851115556,
0.2237794893168701, 2.295200131836249, 1.2162211477528586, 3.523819202442629,
4.007243267844367, -0.10655901965524232, 5.07163622939669, 6.365092870583022,
1.4424881697631466, 6.697789153347547, 7.693312708134893, -0.797076111543115,
8.00566884568743, 4.958185803002508, 3.27003574923139, 8.44918934391318, 7.892274865328263,
2.6889180876571626, 4.53395935229527, 3.3249404906915547, 2.693607523684271,
2.4906637303995853, -0.04541014947499797, 2.2206107684917926, 4.992783830407959,
-1.401134242722558, 4.396932228539729, 3.6232125401598805, -3.650092231034513,
5.160673047999375, 4.925419426053128, -5.513120009127785, 7.274193228538023,
3.5396469636569923, -4.17876549978559, 10.067761655713593, 4.0339499463453725,
-3.5097784534521907, 11.888090628749117, 6.502691973519526, -2.1756259716782718,
14.20941613964321, 4.810501988564818, -0.018717918664775342, 13.53127134097932,
3.36640897285821, -1.4800257984172456, 10.710033257683722, 8.097828379294135,
-5.868112881928774, 13.010022783087592, 7.636395612723984, -8.025823945235015,
7.170270880810229, 4.873900521238292, -5.343348535832889, 6.857108958417965,
0.7060793336741115, 0.4423942875992956, 2.7190064377969385, 6.9334178809240425,
-1.8179798802392384, 0.07631739284504965, 5.105764929992367, -12.423915802020659,
-4.107411837618201, -2.5242093559340675, -10.216504019426567, -6.528105169587132,
-2.054914114552527, -8.942067417404855, 3.0074216179292113, 0.869130576537273,
-1.865694737947442, -6.816818617505023, 1.8445388702535466, 3.8772285683697563,
-1.8482778291145106, -0.1789611771864869, -1.9871474114963419, 3.6997441825308814,
1.7630167613185415, -0.1272323750046135, 6.012725908801885, 3.3913098316355312,
0.6473297485867046, 15.22591956660416, 2.361127750387863, -0.5023855959352618,
12.050151001538437, 1.9994099192728565, 1.4851405583464263, 12.82571671692021,
4.607637057359955],
'id': 122268032,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpk1th9udk_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-c296k
*** at Sun Oct 6 05:35:16 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -10.707368011866 -4.691985567041 -1.940388887186 14.003074004430
C -9.126737349072 -2.987323417514 -0.726216297128 12.000000000000
N -9.891080051701 -0.582654200056 -0.491978754632 14.003074004430
C -8.302337290737 1.060608826509 0.700855365682 12.000000000000
N -6.041041794211 0.577760411108 1.693277152145 14.003074004430
C -5.341560423001 -1.836618535316 1.432742004841 12.000000000000
C -6.773043187989 -3.738488732208 0.239458971660 12.000000000000
N -5.503330529260 -6.034598656137 0.270308804501 14.003074004430
C -3.362950886030 -5.477279900200 1.461229461184 12.000000000000
N -3.138784221380 -3.005727555824 2.217798365402 14.003074004430
C -0.960825128868 -1.894513103455 3.577153509703 12.000000000000
H -0.159707057763 -3.419175322623 4.746836333608 1.007825032230
C 1.009046063360 -0.768088335280 1.829842956372 12.000000000000
O 2.664087594570 -2.694574683200 0.898731673720 15.994914619570
H 0.081190007195 0.168164851116 0.223779489317 1.007825032230
C 2.295200131836 1.216221147753 3.523819202443 12.000000000000
O 4.007243267844 -0.106559019655 5.071636229397 15.994914619570
P 6.365092870583 1.442488169763 6.697789153348 30.973761998420
O 7.693312708135 -0.797076111543 8.005668845687 15.994914619570
O 4.958185803003 3.270035749231 8.449189343913 15.994914619570
O 7.892274865328 2.688918087657 4.533959352295 15.994914619570
H 3.324940490692 2.693607523684 2.490663730400 1.007825032230
C -0.045410149475 2.220610768492 4.992783830408 12.000000000000
C -1.401134242723 4.396932228540 3.623212540160 12.000000000000
O -3.650092231035 5.160673047999 4.925419426053 15.994914619570
P -5.513120009128 7.274193228538 3.539646963657 30.973761998420
O -4.178765499786 10.067761655714 4.033949946345 15.994914619570
P -3.509778453452 11.888090628749 6.502691973520 30.973761998420
O -2.175625971678 14.209416139643 4.810501988565 15.994914619570
C -0.018717918665 13.531271340979 3.366408972858 12.000000000000
O -1.480025798417 10.710033257684 8.097828379294 15.994914619570
O -5.868112881929 13.010022783088 7.636395612724 15.994914619570
O -8.025823945235 7.170270880810 4.873900521238 15.994914619570
O -5.343348535833 6.857108958418 0.706079333674 15.994914619570
H 0.442394287599 2.719006437797 6.933417880924 1.007825032230
O -1.817979880239 0.076317392845 5.105764929992 15.994914619570
H -12.423915802021 -4.107411837618 -2.524209355934 1.007825032230
H -10.216504019427 -6.528105169587 -2.054914114553 1.007825032230
H -8.942067417405 3.007421617929 0.869130576537 1.007825032230
H -1.865694737947 -6.816818617505 1.844538870254 1.007825032230
H 3.877228568370 -1.848277829115 -0.178961177186 1.007825032230
H -1.987147411496 3.699744182531 1.763016761319 1.007825032230
H -0.127232375005 6.012725908802 3.391309831636 1.007825032230
H 0.647329748587 15.225919566604 2.361127750388 1.007825032230
H -0.502385595935 12.050151001538 1.999409919273 1.007825032230
H 1.485140558346 12.825716716920 4.607637057360 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00311 B = 0.00176 C = 0.00134 [cm^-1]
Rotational constants: A = 93.18329 B = 52.61593 C = 40.14123 [MHz]
Nuclear repulsion = 4165.537409006814414
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 938702
Total Blocks = 6615
Max Points = 256
Max Functions = 314
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.425 GiB; user supplied 18.690 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 19139
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 34.9066
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.310 [GiB].
Minimum eigenvalue in the overlap matrix is 8.9143525256E-04.
Reciprocal condition number of the overlap matrix is 1.2641631220E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2703.06661555652636 -2.70307e+03 0.00000e+00
@DF-RKS iter 1: -2701.14703794671232 1.91958e+00 4.78341e-03 ADIIS/DIIS
@DF-RKS iter 2: -2679.91053080720076 2.12365e+01 9.79700e-03 ADIIS/DIIS
@DF-RKS iter 3: -2669.53237539672045 1.03782e+01 1.01144e-02 ADIIS/DIIS
@DF-RKS iter 4: -2703.14485897054101 -3.36125e+01 2.03270e-03 ADIIS/DIIS
@DF-RKS iter 5: -2703.43097266017912 -2.86114e-01 1.29366e-03 ADIIS/DIIS
@DF-RKS iter 6: -2703.60629059231496 -1.75318e-01 4.89174e-04 ADIIS/DIIS
@DF-RKS iter 7: -2703.62043679856333 -1.41462e-02 4.06005e-04 ADIIS/DIIS
@DF-RKS iter 8: -2703.63972920334481 -1.92924e-02 1.59453e-04 ADIIS/DIIS
@DF-RKS iter 9: -2703.64218515443326 -2.45595e-03 7.22057e-05 DIIS
@DF-RKS iter 10: -2703.64276182346475 -5.76669e-04 2.13110e-05 DIIS
@DF-RKS iter 11: -2703.64280257144128 -4.07480e-05 9.38934e-06 DIIS
@DF-RKS iter 12: -2703.64281132484894 -8.75341e-06 2.52864e-06 DIIS
@DF-RKS iter 13: -2703.64281212978631 -8.04937e-07 9.49704e-07 DIIS
@DF-RKS iter 14: -2703.64281242771358 -2.97927e-07 3.10941e-07 DIIS
@DF-RKS iter 15: -2703.64281267575825 -2.48045e-07 1.83602e-07 DIIS
@DF-RKS iter 16: -2703.64281293342219 -2.57664e-07 1.52250e-07 DIIS
@DF-RKS iter 17: -2703.64281312823960 -1.94817e-07 1.57669e-07 DIIS
@DF-RKS iter 18: -2703.64281336836893 -2.40129e-07 1.70799e-07 DIIS
@DF-RKS iter 19: -2703.64281322947545 1.38893e-07 1.49317e-07 DIIS
@DF-RKS iter 20: -2703.64281315783182 7.16436e-08 1.48940e-07 DIIS
@DF-RKS iter 21: -2703.64281335292799 -1.95096e-07 1.54536e-07 DIIS
@DF-RKS iter 22: -2703.64281356041784 -2.07490e-07 1.68270e-07 DIIS
@DF-RKS iter 23: -2703.64281156195875 1.99846e-06 3.80370e-07 DIIS
@DF-RKS iter 24: -2703.64281130618974 2.55769e-07 4.46136e-07 DIIS
@DF-RKS iter 25: -2703.64281108991736 2.16272e-07 6.71740e-07 DIIS
@DF-RKS iter 26: -2703.64281004885606 1.04106e-06 1.25003e-06 DIIS
@DF-RKS iter 27: -2703.64281033723000 -2.88374e-07 1.21190e-06 DIIS
@DF-RKS iter 28: -2703.64281086649225 -5.29262e-07 6.59304e-07 DIIS
@DF-RKS iter 29: -2703.64280984490142 1.02159e-06 1.51871e-06 DIIS
@DF-RKS iter 30: -2703.64281072778840 -8.82887e-07 1.00225e-06 DIIS
@DF-RKS iter 31: -2703.64280977218232 9.55606e-07 2.24215e-06 DIIS
@DF-RKS iter 32: -2703.64281017028225 -3.98100e-07 1.97374e-06 DIIS
@DF-RKS iter 33: -2703.64281127170761 -1.10143e-06 1.62700e-07 DIIS
@DF-RKS iter 34: -2703.64281106057933 2.11128e-07 1.59617e-07 DIIS
@DF-RKS iter 35: -2703.64280972866482 1.33191e-06 4.83238e-07 DIIS
@DF-RKS iter 36: -2703.64281004264330 -3.13978e-07 1.84739e-07 DIIS
@DF-RKS iter 37: -2703.64280962406474 4.18579e-07 3.25677e-07 DIIS
@DF-RKS iter 38: -2703.64280843191909 1.19215e-06 1.20313e-06 DIIS
@DF-RKS iter 39: -2703.64280989567214 -1.46375e-06 2.12664e-07 DIIS
@DF-RKS iter 40: -2703.64280984534525 5.03269e-08 2.89597e-07 DIIS
@DF-RKS iter 41: -2703.64281003075484 -1.85410e-07 2.19917e-07 DIIS
@DF-RKS iter 42: -2703.64281011317325 -8.24184e-08 2.35614e-07 DIIS
@DF-RKS iter 43: -2703.64281005595603 5.72172e-08 2.29738e-07 DIIS
@DF-RKS iter 44: -2703.64281015075903 -9.48030e-08 2.58847e-07 DIIS
@DF-RKS iter 45: -2703.64281022280193 -7.20429e-08 2.46809e-07 DIIS
@DF-RKS iter 46: -2703.64281032417648 -1.01375e-07 3.07430e-07 DIIS
@DF-RKS iter 47: -2703.64281002295138 3.01225e-07 1.88733e-07 DIIS
@DF-RKS iter 48: -2703.64280975485144 2.68100e-07 2.51900e-07 DIIS
@DF-RKS iter 49: -2703.64280657296285 3.18189e-06 1.82717e-06 DIIS
@DF-RKS iter 50: -2703.64280970297887 -3.13002e-06 3.02316e-07 DIIS
@DF-RKS iter 51: -2703.64280981606953 -1.13091e-07 2.45275e-07 DIIS
@DF-RKS iter 52: -2703.64280939698847 4.19081e-07 4.97428e-07 DIIS
@DF-RKS iter 53: -2703.64280936880095 2.81875e-08 5.12678e-07 DIIS
@DF-RKS iter 54: -2703.64280930497671 6.38242e-08 5.52415e-07 DIIS
@DF-RKS iter 55: -2703.64280932303382 -1.80571e-08 5.36624e-07 DIIS
@DF-RKS iter 56: -2703.64280927543814 4.75957e-08 5.64200e-07 DIIS
@DF-RKS iter 57: -2703.64280994499222 -6.69554e-07 1.74068e-07 DIIS
@DF-RKS iter 58: -2703.64281000388291 -5.88907e-08 1.63513e-07 DIIS
@DF-RKS iter 59: -2703.64281002189546 -1.80125e-08 1.58937e-07 DIIS
@DF-RKS iter 60: -2703.64281002210419 -2.08729e-10 2.21832e-07 DIIS
@DF-RKS iter 61: -2703.64281013751452 -1.15410e-07 2.60157e-07 DIIS
@DF-RKS iter 62: -2703.64281024706224 -1.09548e-07 3.07315e-07 DIIS
@DF-RKS iter 63: -2703.64281042014227 -1.73080e-07 4.04413e-07 DIIS
@DF-RKS iter 64: -2703.64281102300856 -6.02866e-07 8.55077e-07 DIIS
@DF-RKS iter 65: -2703.64281093059162 9.24169e-08 7.40206e-07 DIIS
@DF-RKS iter 66: -2703.64281098533229 -5.47407e-08 7.74173e-07 DIIS
@DF-RKS iter 67: -2703.64280932771317 1.65762e-06 4.91888e-07 DIIS
@DF-RKS iter 68: -2703.64280308885191 6.23886e-06 2.80192e-06 DIIS
@DF-RKS iter 69: -2703.64280989004465 -6.80119e-06 1.97787e-07 DIIS
@DF-RKS iter 70: -2703.64280973696532 1.53079e-07 2.59865e-07 DIIS
@DF-RKS iter 71: -2703.64280932238444 4.14581e-07 5.00377e-07 DIIS
@DF-RKS iter 72: -2703.64280895843604 3.63948e-07 7.12088e-07 DIIS
@DF-RKS iter 73: -2703.64280861332099 3.45115e-07 8.93113e-07 DIIS
@DF-RKS iter 74: -2703.64280866492845 -5.16075e-08 8.69583e-07 DIIS
@DF-RKS iter 75: -2703.64280846324755 2.01681e-07 9.63268e-07 DIIS
@DF-RKS iter 76: -2703.64280854196386 -7.87163e-08 9.25589e-07 DIIS
@DF-RKS iter 77: -2703.64280989864756 -1.35668e-06 2.10527e-07 DIIS
@DF-RKS iter 78: -2703.64280994506134 -4.64138e-08 1.99468e-07 DIIS
@DF-RKS iter 79: -2703.64280994039382 4.66753e-09 1.80367e-07 DIIS
@DF-RKS iter 80: -2703.64280990240650 3.79873e-08 1.80705e-07 DIIS
@DF-RKS iter 81: -2703.64280998136064 -7.89541e-08 1.69702e-07 DIIS
@DF-RKS iter 82: -2703.64281001546487 -3.41042e-08 1.72423e-07 DIIS
@DF-RKS iter 83: -2703.64281009089564 -7.54308e-08 1.97104e-07 DIIS
@DF-RKS iter 84: -2703.64281014958124 -5.86856e-08 2.14298e-07 DIIS
@DF-RKS iter 85: -2703.64281020443923 -5.48580e-08 2.40827e-07 DIIS
@DF-RKS iter 86: -2703.64281032999679 -1.25558e-07 3.22536e-07 DIIS
@DF-RKS iter 87: -2703.64280907568082 1.25432e-06 6.29161e-07 DIIS
@DF-RKS iter 88: -2703.64281051368289 -1.43800e-06 3.79259e-07 DIIS
@DF-RKS iter 89: -2703.64281115093581 -6.37253e-07 8.19524e-07 DIIS
@DF-RKS iter 90: -2703.64281059913765 5.51798e-07 3.37578e-07 DIIS
@DF-RKS iter 91: -2703.64281075346162 -1.54324e-07 7.08658e-07 DIIS
@DF-RKS iter 92: -2703.64281036545708 3.88005e-07 5.20185e-07 DIIS
@DF-RKS iter 93: -2703.64281029098856 7.44685e-08 5.95275e-07 DIIS
@DF-RKS iter 94: -2703.64281048131215 -1.90324e-07 7.65322e-07 DIIS
@DF-RKS iter 95: -2703.64281083435253 -3.53040e-07 1.15660e-06 DIIS
@DF-RKS iter 96: -2703.64281081274748 2.16050e-08 1.14109e-06 DIIS
@DF-RKS iter 97: -2703.64281098977426 -1.77027e-07 1.20261e-06 DIIS
@DF-RKS iter 98: -2703.64280968849016 1.30128e-06 7.67935e-07 DIIS
@DF-RKS iter 99: -2703.64280986442691 -1.75937e-07 7.07644e-07 DIIS
@DF-RKS iter 100: -2703.64280997039532 -1.05968e-07 7.48321e-07 DIIS
@DF-RKS iter 101: -2703.64281033523503 -3.64840e-07 7.18486e-07 DIIS
@DF-RKS iter 102: -2703.64281033602992 -7.94898e-10 7.49032e-07 DIIS
@DF-RKS iter 103: -2703.64281035830254 -2.22726e-08 7.75932e-07 DIIS
@DF-RKS iter 104: -2703.64281052340129 -1.65099e-07 9.53233e-07 DIIS
@DF-RKS iter 105: -2703.64281055639867 -3.29974e-08 9.95242e-07 DIIS
@DF-RKS iter 106: -2703.64281044246400 1.13935e-07 8.74594e-07 DIIS
@DF-RKS iter 107: -2703.64281037186811 7.05959e-08 7.88958e-07 DIIS
@DF-RKS iter 108: -2703.64281017734720 1.94521e-07 6.10964e-07 DIIS
@DF-RKS iter 109: -2703.64280923834895 9.38998e-07 8.86177e-07 DIIS
@DF-RKS iter 110: -2703.64281026519302 -1.02684e-06 5.41442e-07 DIIS
@DF-RKS iter 111: -2703.64281101609185 -7.50899e-07 1.05596e-06 DIIS
@DF-RKS iter 112: -2703.64281084729146 1.68800e-07 9.55010e-07 DIIS
@DF-RKS iter 113: -2703.64281091466501 -6.73735e-08 1.20663e-06 DIIS
@DF-RKS iter 114: -2703.64281087903737 3.56276e-08 1.20526e-06 DIIS
@DF-RKS iter 115: -2703.64281071397318 1.65064e-07 1.08751e-06 DIIS
@DF-RKS iter 116: -2703.64281064944134 6.45318e-08 1.04237e-06 DIIS
@DF-RKS iter 117: -2703.64281064869783 7.43512e-10 1.02652e-06 DIIS
@DF-RKS iter 118: -2703.64281081867784 -1.69980e-07 1.14774e-06 DIIS
@DF-RKS iter 119: -2703.64281114879896 -3.30121e-07 1.61965e-06 DIIS
@DF-RKS iter 120: -2703.64280950056946 1.64823e-06 9.89207e-07 DIIS
@DF-RKS iter 121: -2703.64280974798521 -2.47416e-07 1.40535e-06 DIIS
@DF-RKS iter 122: -2703.64280993967259 -1.91687e-07 1.00275e-06 DIIS
@DF-RKS iter 123: -2703.64280993082366 8.84893e-09 1.13910e-06 DIIS
@DF-RKS iter 124: -2703.64280999438779 -6.35641e-08 1.15964e-06 DIIS
@DF-RKS iter 125: -2703.64281003763926 -4.32515e-08 1.19768e-06 DIIS
@DF-RKS iter 126: -2703.64281022104024 -1.83401e-07 1.34067e-06 DIIS
@DF-RKS iter 127: -2703.64281023706963 -1.60294e-08 1.43523e-06 DIIS
@DF-RKS iter 128: -2703.64281016235236 7.47173e-08 9.38341e-07 DIIS
@DF-RKS iter 129: -2703.64281007599629 8.63561e-08 3.88632e-07 DIIS
@DF-RKS iter 130: -2703.64281008093485 -4.93856e-09 6.37677e-07 DIIS
@DF-RKS iter 131: -2703.64280953213392 5.48801e-07 6.00320e-07 DIIS
@DF-RKS iter 132: -2703.64280959603229 -6.38984e-08 5.52876e-07 DIIS
@DF-RKS iter 133: -2703.64281025191258 -6.55880e-07 4.61876e-07 DIIS
@DF-RKS iter 134: -2703.64281050567070 -2.53758e-07 6.08874e-07 DIIS
@DF-RKS iter 135: -2703.64281027429570 2.31375e-07 4.83870e-07 DIIS
@DF-RKS iter 136: -2703.64281012731999 1.46976e-07 4.25029e-07 DIIS
@DF-RKS iter 137: -2703.64281014866083 -2.13408e-08 4.24106e-07 DIIS
@DF-RKS iter 138: -2703.64281013009941 1.85614e-08 4.21534e-07 DIIS
@DF-RKS iter 139: -2703.64281009635488 3.37445e-08 4.13721e-07 DIIS
@DF-RKS iter 140: -2703.64281006538158 3.09733e-08 3.96665e-07 DIIS
@DF-RKS iter 141: -2703.64281002246798 4.29136e-08 3.86818e-07 DIIS
@DF-RKS iter 142: -2703.64280912351433 8.98954e-07 9.10666e-07 DIIS
@DF-RKS iter 143: -2703.64281010526111 -9.81747e-07 3.92276e-07 DIIS
@DF-RKS iter 144: -2703.64281004039685 6.48643e-08 3.71253e-07 DIIS
@DF-RKS iter 145: -2703.64280986109407 1.79303e-07 3.25024e-07 DIIS
@DF-RKS iter 146: -2703.64280982451373 3.65803e-08 3.14338e-07 DIIS
@DF-RKS iter 147: -2703.64280987909478 -5.45811e-08 2.88989e-07 DIIS
@DF-RKS iter 148: -2703.64281019519831 -3.16104e-07 3.08427e-07 DIIS
@DF-RKS iter 149: -2703.64281043211759 -2.36919e-07 4.49046e-07 DIIS
@DF-RKS iter 150: -2703.64280994067713 4.91440e-07 3.02776e-07 DIIS
@DF-RKS iter 151: -2703.64280988253904 5.81381e-08 3.25318e-07 DIIS
@DF-RKS iter 152: -2703.64280984439938 3.81397e-08 3.37020e-07 DIIS
@DF-RKS iter 153: -2703.64280985683899 -1.24396e-08 4.49138e-07 DIIS
@DF-RKS iter 154: -2703.64281000813480 -1.51296e-07 4.72489e-07 DIIS
@DF-RKS iter 155: -2703.64280902436712 9.83768e-07 8.92626e-07 DIIS
@DF-RKS iter 156: -2703.64280975571774 -7.31351e-07 3.38871e-07 DIIS
@DF-RKS iter 157: -2703.64280972490997 3.08078e-08 3.48388e-07 DIIS
@DF-RKS iter 158: -2703.64280968092908 4.39809e-08 3.73277e-07 DIIS
@DF-RKS iter 159: -2703.64280981117918 -1.30250e-07 3.37912e-07 DIIS
@DF-RKS iter 160: -2703.64281031235805 -5.01179e-07 3.82215e-07 DIIS
@DF-RKS iter 161: -2703.64281033641646 -2.40584e-08 3.98400e-07 DIIS
@DF-RKS iter 162: -2703.64281046822862 -1.31812e-07 5.31130e-07 DIIS
@DF-RKS iter 163: -2703.64280986605127 6.02177e-07 2.57783e-07 DIIS
@DF-RKS iter 164: -2703.64280979940077 6.66505e-08 3.16868e-07 DIIS
@DF-RKS iter 165: -2703.64280980663034 -7.22957e-09 2.66988e-07 DIIS
@DF-RKS iter 166: -2703.64280975773045 4.88999e-08 3.62357e-07 DIIS
@DF-RKS iter 167: -2703.64280979016939 -3.24389e-08 3.55461e-07 DIIS
@DF-RKS iter 168: -2703.64280982128139 -3.11120e-08 3.50287e-07 DIIS
@DF-RKS iter 169: -2703.64280731198369 2.50930e-06 1.58035e-06 DIIS
@DF-RKS iter 170: -2703.64280981689035 -2.50491e-06 2.67497e-07 DIIS
@DF-RKS iter 171: -2703.64280969138554 1.25505e-07 3.11788e-07 DIIS
@DF-RKS iter 172: -2703.64280966262550 2.87600e-08 3.16956e-07 DIIS
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@DF-RKS iter 174: -2703.64281004388749 -3.47618e-07 1.97373e-07 DIIS
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@DF-RKS iter 181: -2703.64280899720870 1.07218e-06 6.08958e-07 DIIS
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@DF-RKS iter 183: -2703.64280924343348 -1.65671e-06 4.82626e-07 DIIS
@DF-RKS iter 184: -2703.64280923841852 5.01495e-09 5.15660e-07 DIIS
@DF-RKS iter 185: -2703.64280912612639 1.12292e-07 5.98398e-07 DIIS
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@DF-RKS iter 190: -2703.64281073411576 -6.05064e-07 8.35820e-07 DIIS
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@DF-RKS iter 195: -2703.64281015040388 -7.98173e-08 3.99719e-07 DIIS
@DF-RKS iter 196: -2703.64281026097706 -1.10573e-07 4.89390e-07 DIIS
@DF-RKS iter 197: -2703.64281030451411 -4.35371e-08 5.30565e-07 DIIS
@DF-RKS iter 198: -2703.64281032715189 -2.26378e-08 5.42853e-07 DIIS
@DF-RKS iter 199: -2703.64281002481766 3.02334e-07 3.92948e-07 DIIS
@DF-RKS iter 200: -2703.64281001585914 8.95852e-09 3.87564e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176166}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Saturday, 14 September 2024 10:55PM
Process ID: 194
Host: openff-qca-qm-jw-phos-659c487567-2zgvz
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 24.0 GiB
Threads: 8
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0],
[14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0],
[22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0],
[30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0],
[33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0],
[38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0],
[42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0],
[45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [2.3449569711658587, 4.107019868876921, -9.433718783073521, 0.19394383247763133,
5.380794808743247, -8.69431640881522, 0.06092413691923672, 7.906582823237071,
-8.951962733960583, -2.1142920196316446, 9.048429645387145, -8.218583972129098,
-4.193832402072509, 8.021450990305445, -7.24480479001611, -3.993124390501638,
5.505388041674674, -6.981214369202178, -1.8708027656979114, 4.063246932029637,
-7.683036090560956, -2.268711136824588, 1.5162350441583972, -7.225863275784265,
-4.575284930262403, 1.4241644045757125, -6.253462169648227, -5.696929344177327,
3.7682960516232122, -6.057353454712751, -8.263272109909062, 4.179446241573247,
-5.058350070118073, -9.06980784262722, 5.808802182206809, -6.045652757659075,
-8.444949025255791, 4.606673506903542, -2.1922357970568482, -8.197620780866394,
7.183547934976274, -1.657932193136673, -7.700197345018007, 8.074842087212904,
1.4267301670263017, -7.469333986078153, 10.944855816093312, 1.208584177905901,
-5.304548428324459, 6.677793636012577, 2.254083794640329, -10.126489744429765,
7.160464279155412, 2.7516096387798714, -7.037966127525687, 3.459902785369151,
-1.183056913327062, -11.09853605545332, 3.5120238051863404, -1.6657607958995293,
-12.967031369427056, 5.338421033124254, -2.386742953811125, -11.347534906963121,
3.0319566749817124, 0.3276043937750689, -11.233856004546007, 1.2583865283780922,
-3.4657930070807743, -10.36946273977386, -1.2613209955755025, -2.3486825155373716,
-10.576862518699121, -3.101905555234572, -4.291355430777926, -10.02844264214699,
-6.163598481009118, -3.704231446267041, -7.068051313738896, -5.710941247675163,
-2.59048072571644, -4.756326958822049, -7.501330771726483, -1.6318968437466228,
-2.8374495783705793, -5.109738669756903, -0.7963333551152701, -1.6801289521108178,
-3.823365076129219, -2.8052193830469814, 0.40855719910773136, -2.199404437108038,
-1.6900674368539037, -0.29379982326995696, -0.8667225535420374, -0.28523273614466294,
1.9925347075685516, -0.8591867816138739, -3.6822136761600013, 3.1962764370470724,
1.2609649526867357, -2.5136487242348564, 0.8477619845356921, -0.2520035467867461,
-5.297223191400318, 3.908229902373436, -2.9370954514558685, -4.355466066552506,
6.238009879322641, -2.1236008808144824, -5.467067802012848, 2.983070067346267,
-4.319647694442353, -5.591536736899869, 4.382952133238039, -4.1598937184719755,
-1.7686092374364952, 5.9597575278602335, -3.2211330904832427, -0.8004452629370363,
5.03036368380704, -6.88523129314533, -1.9646644114816834, 7.537997370725923,
-7.5887032725707915, -2.137678849877348, 8.201566118373206, -10.101916775018443,
-2.3325863616545357, 6.311210342712408, -11.945995140550277, -2.395911621323492,
3.7234983404914077, -11.199794294289584, -2.279970401404407, 1.8138584436162164,
-13.328613713459148, -2.4511925462127278, -0.6867563293818612, -12.90060419921228,
-2.5938303654208235, 2.703820252661863, -15.51232868478829, -2.507011118914986,
3.145638378647379, -8.66878615670638, -2.034399494764279, 2.158689472691364,
-3.9261649529793394, -0.4056859155297768, -3.385651530972024, -8.792702743632848,
-3.823240160278912, -5.287924531602279, -8.936655053466623, 0.7411959230956205,
-9.952041265863127, -7.405428433839236, -6.247295227577349, -11.681033276755464,
-7.039377815255536, -1.5700844238409466, -13.143576650567493, 1.0129374887937024,
-4.214622600620435, -9.624789941891995, 1.9492782780050588, -5.604812705362507,
3.7559229781264354, 5.086936915331372, -10.25734875776599, 2.356177609368715,
2.202210347684133, -9.384094881313123, -2.1503893425168448, 11.092791187753551,
-8.460428956925568, -5.5777675945946035, -0.2640596170435852, -5.680305703774468,
-12.503254966646777, 6.811697215328013, -1.3722244287117422, -11.586640405548149,
-1.7394892932069754, -0.7354183652615834, -8.409252303312964, -1.1603066472100796,
-1.6748840631176902, -0.826029860963484, -5.1796037948128335, -4.129364654313311,
-3.05871874281065, -2.709132047303547, -3.8718871040440117, 4.180437940228148,
2.1343379698514404, -3.786760841874749, 5.817505396443885, -1.3108376902254884,
-7.055842710098595, 8.888426844303059, -6.054162750901746, -2.0936026922653674,
10.190710851294709, -10.604503422362365, -2.4436940545645385, 6.737120020242899,
-13.940220741736958, -2.562893432465376, -1.7882423984738096, -11.262638181078644,
-2.668872369592476, -1.7545374740783193, -14.486276308208543, -2.6854265990763877,
1.2347004109626742, -7.939944057780401, -1.8720176550425336],
'id': 122268015,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]',
'molecular_formula': 'C21H25N7O17P3',
'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'},
'molecular_charge': -3.0,
'molecular_multiplicity': 1,
'name': 'C21H25N7O17P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H',
'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H',
'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp7s10noz3_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-659c487567-2zgvz
*** at Sat Sep 14 22:55:04 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atom
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 231 | 41 | 0 | 46 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20258 | 70 | 0 | 160 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 84
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175781, 137175785, 137175790, 137175791, 137175793, 137175794, 137175795,
137175796, 137175800, 137175802, 137175805, 137175806, 137175807, 137175812,
137175814, 137175817, 137175820, 137175821, 137175826, 137175827, 137175830,
137175832, 137175839, 137176017, 137176019, 137176020, 137176023, 137176028,
137176030, 137176031, 137176032, 137176033, 137176034, 137176035, 137176038,
137176039, 137176040, 137176047, 137176048, 137176049, 137176050, 137176051,
137176052, 137176054, 137176055, 137176057, 137176058, 137176059, 137176060,
137176061, 137176063, 137176065, 137176066, 137176067, 137176070, 137176074,
137176082, 137176084, 137176092, 137176099, 137176100, 137176102, 137176112,
137176114, 137176122, 137176123, 137176125, 137176126, 137176130, 137176131,
137176132, 137176133, 137176134, 137176137, 137176138, 137176143, 137176144,
137176145, 137176148, 137176149, 137176150, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 21
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175484, 137175495, 137175673, 137190303, 137230744, 137589884, 137706489,
137868191, 137937470, 138112638, 138121478, 138136308, 138261902, 138306029,
138306030, 138329292, 138334340, 138334756, 138430410, 138495987, 138514648}
-------------------------------------
-------------------------------------
count : 17
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176128, 137176135}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 06 October 2024 01:16PM
Process ID: 9648
Host: openff-qca-qm-jw-phos-dc7495cbc-c296k
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.24719019874366, -9.64217289509076, 0.3884613361372289, -5.767525120951889,
-8.934801718310869, 0.734071231831207, -3.9013512748689774, -10.420066824790082,
-0.17901589124819609, -1.5043226708449822, -9.561453832331743, 0.09596485240251032,
-0.6784133397690395, -7.442723253940829, 1.1845110774780412, -2.5900266380137973,
-6.034305767994889, 2.1398759728727703, -5.171719158517709, -6.658425154697785,
1.960760880865155, -6.656687351993035, -4.838438793010048, 3.0757023506133914,
-5.017385118751872, -3.1293033563627635, 3.9111095325192795, -2.5119391174907104,
-3.7996190205620666, 3.44003936394746, -0.21579086448518175, -2.33435610054051,
4.157477579655507, 1.085995762016564, -3.6468127335672595, 5.098055969918619,
1.1241685572472895, -1.1067864513694605, 1.8995530708316837, 2.840268387686643,
-2.723919172529635, 0.5944520035297136, -0.361904238864917, -0.4677126142313925,
0.5886636156138106, 2.3728768887561946, 1.1811868875140934, 3.242160994294571,
4.467060561470001, 0.2856938138188763, 4.598350552177123, 7.00450613200892,
2.5277443671800888, 5.187109028754926, 9.152696519584627, 0.7092896473784583,
5.908674434703871, 5.937521352189903, 4.163382887484528, 7.347614758803098,
7.247306115460684, 3.878174138454015, 2.6053082499608666, 2.9310818466558524,
2.656927938570109, 1.8921025946390229, 0.18249405660007867, 1.9993382770753303,
4.996747140624648, -1.851978073403598, 3.6807940481890045, 3.8004028450513156,
-3.9937238006074938, 3.7931446786148846, 5.453505118048628, -6.537997812385767,
5.542241938272847, 4.790441276749586, -8.340465903142844, 3.1415249295548544,
3.720082094529615, -11.22670717348378, 2.7920024791719196, 2.5821544750923584,
-12.29037899470037, 0.8722516727856288, 4.91648371875292, -12.545546993944155,
2.102575804468073, 7.27002686104379, -11.207569742760963, 1.174796117164905,
0.24824882582671687, -12.749093576389733, 5.2075235905857635, 2.7125400966969115,
-5.941018850473519, 7.333100077593423, 2.6561519988923914, -7.548709787031154,
6.389758809378669, 7.308776813102034, 0.9951081415482844, 2.814906525977889,
6.704440015724207, -1.0543445831533884, -0.3995353820886083, 5.727476978672127,
-8.569233840509641, -11.503697047111778, 0.13230106504591038, -9.523345633421336,
-8.616872966105223, 1.3782790922663428, -0.04994474557467289, -10.788543881554531,
-0.699313827325373, -5.490232202845513, -1.3577566308246976, 4.834717877813875,
2.2230269559402713, -4.44730735916376, 0.7524922674414195, -2.4316369044324295,
2.903710441948017, 1.9635872181829288, -1.071476292377035, 5.568483459129263,
3.4769581548501667, -13.412431548557343, 0.7588319257220476, 8.60763298327523,
-13.732121981961905, 3.8029508780749026, 7.1142774515268234, -10.698358635534133,
2.7099150684094035, 8.010670692221213],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpprpq0r66_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-c296k
*** at Sun Oct 6 13:16:21 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.247190198744 -9.642172895091 0.388461336137 14.003074004430
C -5.767525120952 -8.934801718311 0.734071231831 12.000000000000
N -3.901351274869 -10.420066824790 -0.179015891248 14.003074004430
C -1.504322670845 -9.561453832332 0.095964852403 12.000000000000
N -0.678413339769 -7.442723253941 1.184511077478 14.003074004430
C -2.590026638014 -6.034305767995 2.139875972873 12.000000000000
C -5.171719158518 -6.658425154698 1.960760880865 12.000000000000
N -6.656687351993 -4.838438793010 3.075702350613 14.003074004430
C -5.017385118752 -3.129303356363 3.911109532519 12.000000000000
N -2.511939117491 -3.799619020562 3.440039363947 14.003074004430
C -0.215790864485 -2.334356100541 4.157477579656 12.000000000000
H 1.085995762017 -3.646812733567 5.098055969919 1.007825032230
C 1.124168557247 -1.106786451369 1.899553070832 12.000000000000
O 2.840268387687 -2.723919172530 0.594452003530 15.994914619570
H -0.361904238865 -0.467712614231 0.588663615614 1.007825032230
C 2.372876888756 1.181186887514 3.242160994295 12.000000000000
O 4.467060561470 0.285693813819 4.598350552177 15.994914619570
P 7.004506132009 2.527744367180 5.187109028755 30.973761998420
O 9.152696519585 0.709289647378 5.908674434704 15.994914619570
O 5.937521352190 4.163382887485 7.347614758803 15.994914619570
O 7.247306115461 3.878174138454 2.605308249961 15.994914619570
H 2.931081846656 2.656927938570 1.892102594639 1.007825032230
C 0.182494056600 1.999338277075 4.996747140625 12.000000000000
C -1.851978073404 3.680794048189 3.800402845051 12.000000000000
O -3.993723800607 3.793144678615 5.453505118049 15.994914619570
P -6.537997812386 5.542241938273 4.790441276750 30.973761998420
O -8.340465903143 3.141524929555 3.720082094530 15.994914619570
P -11.226707173484 2.792002479172 2.582154475092 30.973761998420
O -12.290378994700 0.872251672786 4.916483718753 15.994914619570
C -12.545546993944 2.102575804468 7.270026861044 12.000000000000
O -11.207569742761 1.174796117165 0.248248825827 15.994914619570
O -12.749093576390 5.207523590586 2.712540096697 15.994914619570
O -5.941018850474 7.333100077593 2.656151998892 15.994914619570
O -7.548709787031 6.389758809379 7.308776813102 15.994914619570
H 0.995108141548 2.814906525978 6.704440015724 1.007825032230
O -1.054344583153 -0.399535382089 5.727476978672 15.994914619570
H -8.569233840510 -11.503697047112 0.132301065046 1.007825032230
H -9.523345633421 -8.616872966105 1.378279092266 1.007825032230
H -0.049944745575 -10.788543881555 -0.699313827325 1.007825032230
H -5.490232202846 -1.357756630825 4.834717877814 1.007825032230
H 2.223026955940 -4.447307359164 0.752492267441 1.007825032230
H -2.431636904432 2.903710441948 1.963587218183 1.007825032230
H -1.071476292377 5.568483459129 3.476958154850 1.007825032230
H -13.412431548557 0.758831925722 8.607632983275 1.007825032230
H -13.732121981962 3.802950878075 7.114277451527 1.007825032230
H -10.698358635534 2.709915068409 8.010670692221 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00302 B = 0.00183 C = 0.00148 [cm^-1]
Rotational constants: A = 90.54628 B = 54.85976 C = 44.36092 [MHz]
Nuclear repulsion = 4134.393893464905887
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 939221
Total Blocks = 6557
Max Points = 256
Max Functions = 318
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.417 GiB; user supplied 18.685 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 19132
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 35.0645
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.315 [GiB].
Minimum eigenvalue in the overlap matrix is 9.4618654648E-04.
Reciprocal condition number of the overlap matrix is 1.3402724108E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2702.94590229570531 -2.70295e+03 0.00000e+00
@DF-RKS iter 1: -2701.22785126529152 1.71805e+00 4.76023e-03 ADIIS/DIIS
@DF-RKS iter 2: -2684.00629318284246 1.72216e+01 9.00427e-03 ADIIS/DIIS
@DF-RKS iter 3: -2658.31116377086346 2.56951e+01 1.11643e-02 ADIIS/DIIS
@DF-RKS iter 4: -2703.22356855121552 -4.49124e+01 1.91858e-03 ADIIS/DIIS
@DF-RKS iter 5: -2703.51243653415077 -2.88868e-01 1.07885e-03 ADIIS/DIIS
@DF-RKS iter 6: -2703.62051032818135 -1.08074e-01 6.49955e-04 ADIIS/DIIS
@DF-RKS iter 7: -2703.65751178870460 -3.70015e-02 4.50347e-04 ADIIS/DIIS
@DF-RKS iter 8: -2703.68228484761221 -2.47731e-02 1.47180e-04 ADIIS/DIIS
@DF-RKS iter 9: -2703.68425879908000 -1.97395e-03 6.90824e-05 DIIS
@DF-RKS iter 10: -2703.68478406132363 -5.25262e-04 2.22790e-05 DIIS
@DF-RKS iter 11: -2703.68483395367866 -4.98924e-05 6.42289e-06 DIIS
@DF-RKS iter 12: -2703.68483775337563 -3.79970e-06 2.65649e-06 DIIS
@DF-RKS iter 13: -2703.68483846737763 -7.14002e-07 8.25606e-07 DIIS
@DF-RKS iter 14: -2703.68483857422689 -1.06849e-07 2.89485e-07 DIIS
@DF-RKS iter 15: -2703.68483862695530 -5.27284e-08 9.86840e-08 DIIS
@DF-RKS iter 16: -2703.68483867263967 -4.56844e-08 6.55899e-08 DIIS
@DF-RKS iter 17: -2703.68483871748640 -4.48467e-08 5.24424e-08 DIIS
@DF-RKS iter 18: -2703.68483878748748 -7.00011e-08 5.56263e-08 DIIS
@DF-RKS iter 19: -2703.68483879200494 -4.51746e-09 5.12417e-08 DIIS
@DF-RKS iter 20: -2703.68483883243971 -4.04348e-08 5.43752e-08 DIIS
@DF-RKS iter 21: -2703.68483886265949 -3.02198e-08 5.42453e-08 DIIS
@DF-RKS iter 22: -2703.68483853552698 3.27133e-07 7.24815e-08 DIIS
@DF-RKS iter 23: -2703.68483841164516 1.23882e-07 9.13211e-08 DIIS
@DF-RKS iter 24: -2703.68483833085884 8.07863e-08 1.58600e-07 DIIS
@DF-RKS iter 25: -2703.68483791921017 4.11649e-07 7.40620e-07 DIIS
@DF-RKS iter 26: -2703.68483792460711 -5.39694e-09 7.40783e-07 DIIS
@DF-RKS iter 27: -2703.68483792073494 3.87217e-09 7.41941e-07 DIIS
@DF-RKS iter 28: -2703.68483795444172 -3.37068e-08 6.49697e-07 DIIS
@DF-RKS iter 29: -2703.68483814091178 -1.86470e-07 2.12159e-07 DIIS
@DF-RKS iter 30: -2703.68483808283327 5.80785e-08 4.07144e-07 DIIS
@DF-RKS iter 31: -2703.68483801079037 7.20429e-08 5.16858e-07 DIIS
@DF-RKS iter 32: -2703.68483830205105 -2.91261e-07 1.18173e-07 DIIS
@DF-RKS iter 33: -2703.68483818033201 1.21719e-07 1.10941e-07 DIIS
@DF-RKS iter 34: -2703.68483816767957 1.26524e-08 3.55282e-08 DIIS
@DF-RKS iter 35: -2703.68483816681464 8.64929e-10 2.97549e-08 DIIS
@DF-RKS iter 36: -2703.68483799508476 1.71730e-07 9.83477e-08 DIIS
@DF-RKS iter 37: -2703.68483795669681 3.83880e-08 1.48709e-07 DIIS
@DF-RKS iter 38: -2703.68483793774294 1.89539e-08 1.44983e-07 DIIS
@DF-RKS iter 39: -2703.68483790616165 3.15813e-08 1.94531e-07 DIIS
@DF-RKS iter 40: -2703.68483781649093 8.96707e-08 3.15807e-07 DIIS
@DF-RKS iter 41: -2703.68483781414170 2.34922e-09 3.20602e-07 DIIS
@DF-RKS iter 42: -2703.68483801140292 -1.97261e-07 1.69439e-07 DIIS
@DF-RKS iter 43: -2703.68483816851767 -1.57115e-07 3.76933e-07 DIIS
@DF-RKS iter 44: -2703.68483825118528 -8.26676e-08 5.06240e-07 DIIS
@DF-RKS iter 45: -2703.68483799670821 2.54477e-07 1.84514e-07 DIIS
@DF-RKS iter 46: -2703.68483800379136 -7.08314e-09 1.95465e-07 DIIS
@DF-RKS iter 47: -2703.68483801775665 -1.39653e-08 2.35418e-07 DIIS
@DF-RKS iter 48: -2703.68483803728941 -1.95328e-08 2.94417e-07 DIIS
@DF-RKS iter 49: -2703.68483803958088 -2.29147e-09 3.03259e-07 DIIS
@DF-RKS iter 50: -2703.68483807961911 -4.00382e-08 4.04841e-07 DIIS
@DF-RKS iter 51: -2703.68483805010783 2.95113e-08 3.52069e-07 DIIS
@DF-RKS iter 52: -2703.68483793778887 1.12319e-07 1.94345e-07 DIIS
@DF-RKS iter 53: -2703.68483790026039 3.75285e-08 1.65494e-07 DIIS
@DF-RKS iter 54: -2703.68483790492201 -4.66162e-09 2.04833e-07 DIIS
@DF-RKS iter 55: -2703.68483785082753 5.40945e-08 2.58165e-07 DIIS
@DF-RKS iter 56: -2703.68483794819394 -9.73664e-08 1.17471e-07 DIIS
@DF-RKS iter 57: -2703.68483795874545 -1.05515e-08 1.16834e-07 DIIS
@DF-RKS iter 58: -2703.68483796257124 -3.82579e-09 1.11734e-07 DIIS
@DF-RKS iter 59: -2703.68483795885186 3.71938e-09 1.09185e-07 DIIS
@DF-RKS iter 60: -2703.68483796116880 -2.31694e-09 1.09026e-07 DIIS
@DF-RKS iter 61: -2703.68483797597401 -1.48052e-08 1.14564e-07 DIIS
@DF-RKS iter 62: -2703.68483803079107 -5.48171e-08 1.75763e-07 DIIS
@DF-RKS iter 63: -2703.68483796955161 6.12395e-08 1.09421e-07 DIIS
@DF-RKS iter 64: -2703.68483795988050 9.67111e-09 1.05841e-07 DIIS
@DF-RKS iter 65: -2703.68483795760403 2.27647e-09 1.05868e-07 DIIS
@DF-RKS iter 66: -2703.68483789953734 5.80667e-08 1.61677e-07 DIIS
@DF-RKS iter 67: -2703.68483795194152 -5.24042e-08 1.12779e-07 DIIS
@DF-RKS iter 68: -2703.68483797362251 -2.16810e-08 1.27222e-07 DIIS
@DF-RKS iter 69: -2703.68483796829105 5.33146e-09 1.21001e-07 DIIS
@DF-RKS iter 70: -2703.68483795583506 1.24560e-08 1.08263e-07 DIIS
@DF-RKS iter 71: -2703.68483795836119 -2.52612e-09 1.08781e-07 DIIS
@DF-RKS iter 72: -2703.68483794881877 9.54242e-09 1.02499e-07 DIIS
@DF-RKS iter 73: -2703.68483793666519 1.21536e-08 9.41291e-08 DIIS
@DF-RKS iter 74: -2703.68483793611540 5.49790e-10 9.34232e-08 DIIS
@DF-RKS iter 75: -2703.68483793643918 -3.23780e-10 9.38013e-08 DIIS
@DF-RKS iter 76: -2703.68483793789255 -1.45337e-09 9.36802e-08 DIIS
@DF-RKS iter 77: -2703.68483783162492 1.06268e-07 2.41358e-07 DIIS
@DF-RKS iter 78: -2703.68483791727385 -8.56489e-08 1.06468e-07 DIIS
@DF-RKS iter 79: -2703.68483792021652 -2.94267e-09 9.51953e-08 DIIS
@DF-RKS iter 80: -2703.68483793699761 -1.67811e-08 7.22924e-08 DIIS
@DF-RKS iter 81: -2703.68483794511212 -8.11451e-09 7.12172e-08 DIIS
@DF-RKS iter 82: -2703.68483788436561 6.07465e-08 1.24327e-07 DIIS
@DF-RKS iter 83: -2703.68483795459588 -7.02303e-08 6.79178e-08 DIIS
@DF-RKS iter 84: -2703.68483795908651 -4.49063e-09 7.09943e-08 DIIS
@DF-RKS iter 85: -2703.68483778408563 1.75001e-07 2.63993e-07 DIIS
@DF-RKS iter 86: -2703.68483776382436 2.02613e-08 2.88290e-07 DIIS
@DF-RKS iter 87: -2703.68483788770709 -1.23883e-07 1.17639e-07 DIIS
@DF-RKS iter 88: -2703.68483774570905 1.41998e-07 2.99610e-07 DIIS
@DF-RKS iter 89: -2703.68483770298189 4.27272e-08 3.47846e-07 DIIS
@DF-RKS iter 90: -2703.68483791175458 -2.08773e-07 8.69334e-08 DIIS
@DF-RKS iter 91: -2703.68483787720106 3.45535e-08 1.35237e-07 DIIS
@DF-RKS iter 92: -2703.68483768166652 1.95535e-07 3.65511e-07 DIIS
@DF-RKS iter 93: -2703.68483767856787 3.09865e-09 3.70135e-07 DIIS
@DF-RKS iter 94: -2703.68483780236829 -1.23800e-07 2.34782e-07 DIIS
@DF-RKS iter 95: -2703.68483794446047 -1.42092e-07 6.24583e-08 DIIS
@DF-RKS iter 96: -2703.68483795540351 -1.09430e-08 6.79542e-08 DIIS
@DF-RKS iter 97: -2703.68483794922986 6.17365e-09 6.42702e-08 DIIS
@DF-RKS iter 98: -2703.68483761910602 3.30124e-07 4.26891e-07 DIIS
@DF-RKS iter 99: -2703.68483749031611 1.28790e-07 5.37437e-07 DIIS
@DF-RKS iter 100: -2703.68483769357408 -2.03258e-07 3.54717e-07 DIIS
@DF-RKS iter 101: -2703.68483759946866 9.41054e-08 4.43266e-07 DIIS
@DF-RKS iter 102: -2703.68483777287884 -1.73410e-07 2.61915e-07 DIIS
@DF-RKS iter 103: -2703.68483741500495 3.57874e-07 5.85793e-07 DIIS
@DF-RKS iter 104: -2703.68483781618852 -4.01184e-07 2.04211e-07 DIIS
@DF-RKS iter 105: -2703.68483714636295 6.69826e-07 7.64069e-07 DIIS
@DF-RKS iter 106: -2703.68483792700590 -7.80643e-07 6.35832e-08 DIIS
@DF-RKS iter 107: -2703.68483799024716 -6.32413e-08 1.14138e-07 DIIS
@DF-RKS iter 108: -2703.68483811395163 -1.23704e-07 3.37488e-07 DIIS
@DF-RKS iter 109: -2703.68483795164184 1.62310e-07 8.67185e-08 DIIS
@DF-RKS iter 110: -2703.68483791555309 3.60887e-08 9.87310e-08 DIIS
@DF-RKS iter 111: -2703.68483792236657 -6.81348e-09 9.44194e-08 DIIS
@DF-RKS iter 112: -2703.68483792978213 -7.41557e-09 9.00206e-08 DIIS
@DF-RKS iter 113: -2703.68483793196901 -2.18688e-09 9.08411e-08 DIIS
@DF-RKS iter 114: -2703.68483793010500 1.86401e-09 9.07074e-08 DIIS
@DF-RKS iter 115: -2703.68483792544475 4.66025e-09 9.26724e-08 DIIS
@DF-RKS iter 116: -2703.68483804483321 -1.19388e-07 2.56881e-07 DIIS
@DF-RKS iter 117: -2703.68483805857841 -1.37452e-08 2.87280e-07 DIIS
@DF-RKS iter 118: -2703.68483802691117 3.16672e-08 2.23785e-07 DIIS
@DF-RKS iter 119: -2703.68483807228858 -4.53774e-08 3.18531e-07 DIIS
@DF-RKS iter 120: -2703.68483807222992 5.86624e-11 3.17919e-07 DIIS
@DF-RKS iter 121: -2703.68483806957784 2.65209e-09 3.11766e-07 DIIS
@DF-RKS iter 122: -2703.68483802370019 4.58776e-08 2.19129e-07 DIIS
@DF-RKS iter 123: -2703.68483803939853 -1.56983e-08 2.50758e-07 DIIS
@DF-RKS iter 124: -2703.68483742875605 6.10642e-07 5.88671e-07 DIIS
@DF-RKS iter 125: -2703.68483794163149 -5.12875e-07 8.50425e-08 DIIS
@DF-RKS iter 126: -2703.68483796470991 -2.30784e-08 1.01033e-07 DIIS
@DF-RKS iter 127: -2703.68483796113424 3.57568e-09 9.59424e-08 DIIS
@DF-RKS iter 128: -2703.68483795763814 3.49610e-09 9.32388e-08 DIIS
@DF-RKS iter 129: -2703.68483794692793 1.07102e-08 8.49519e-08 DIIS
@DF-RKS iter 130: -2703.68483793503265 1.18953e-08 8.48974e-08 DIIS
@DF-RKS iter 131: -2703.68483791744893 1.75837e-08 9.42500e-08 DIIS
@DF-RKS iter 132: -2703.68483789442735 2.30216e-08 1.20838e-07 DIIS
@DF-RKS iter 133: -2703.68483787417745 2.02499e-08 1.46553e-07 DIIS
@DF-RKS iter 134: -2703.68483841944135 -5.45264e-07 1.07321e-06 DIIS
@DF-RKS iter 135: -2703.68483795456632 4.64875e-07 9.56303e-08 DIIS
@DF-RKS iter 136: -2703.68483802552691 -7.09606e-08 2.16625e-07 DIIS
@DF-RKS iter 137: -2703.68483809383906 -6.83121e-08 3.54053e-07 DIIS
@DF-RKS iter 138: -2703.68483800966533 8.41737e-08 1.84565e-07 DIIS
@DF-RKS iter 139: -2703.68483799616160 1.35037e-08 1.58648e-07 DIIS
@DF-RKS iter 140: -2703.68483799532669 8.34916e-10 1.56724e-07 DIIS
@DF-RKS iter 141: -2703.68483799483192 4.94765e-10 1.55709e-07 DIIS
@DF-RKS iter 142: -2703.68483799378873 1.04319e-09 1.53759e-07 DIIS
@DF-RKS iter 143: -2703.68483799430624 -5.17502e-10 1.54623e-07 DIIS
@DF-RKS iter 144: -2703.68483792214829 7.21579e-08 9.18107e-08 DIIS
@DF-RKS iter 145: -2703.68483791396466 8.18363e-09 1.03242e-07 DIIS
@DF-RKS iter 146: -2703.68343575850713 1.40216e-03 7.32788e-05 DIIS
@DF-RKS iter 147: -2703.68483860163678 -1.40284e-03 1.68643e-06 DIIS
@DF-RKS iter 148: -2703.68483578924770 2.81239e-06 1.43064e-06 DIIS
@DF-RKS iter 149: -2703.68483797640329 -2.18716e-06 1.23715e-07 DIIS
@DF-RKS iter 150: -2703.68483799258320 -1.61799e-08 1.51673e-07 DIIS
@DF-RKS iter 151: -2703.68483800384502 -1.12618e-08 1.72823e-07 DIIS
@DF-RKS iter 152: -2703.68483801774937 -1.39044e-08 1.99981e-07 DIIS
@DF-RKS iter 153: -2703.68483801428010 3.46927e-09 1.93303e-07 DIIS
@DF-RKS iter 154: -2703.68483800375043 1.05297e-08 1.73038e-07 DIIS
@DF-RKS iter 155: -2703.68483800209469 1.65574e-09 1.69925e-07 DIIS
@DF-RKS iter 156: -2703.68483800021022 1.88447e-09 1.66390e-07 DIIS
@DF-RKS iter 157: -2703.68483794132771 5.88825e-08 8.84157e-08 DIIS
@DF-RKS iter 158: -2703.68483794350823 -2.18051e-09 8.88887e-08 DIIS
@DF-RKS iter 159: -2703.68482891517260 9.02834e-06 3.37167e-06 DIIS
@DF-RKS iter 160: -2703.68483790046548 -8.98529e-06 1.13494e-07 DIIS
@DF-RKS iter 161: -2703.68483792250481 -2.20393e-08 9.26327e-08 DIIS
@DF-RKS iter 162: -2703.68483795154043 -2.90356e-08 9.39840e-08 DIIS
@DF-RKS iter 163: -2703.68483796992768 -1.83873e-08 1.15441e-07 DIIS
@DF-RKS iter 164: -2703.68483795652128 1.34064e-08 9.81081e-08 DIIS
@DF-RKS iter 165: -2703.68483796290047 -6.37920e-09 1.05121e-07 DIIS
@DF-RKS iter 166: -2703.68483796778082 -4.88035e-09 1.11579e-07 DIIS
@DF-RKS iter 167: -2703.68483795147176 1.63091e-08 9.34082e-08 DIIS
@DF-RKS iter 168: -2703.68483795683596 -5.36420e-09 9.83090e-08 DIIS
@DF-RKS iter 169: -2703.68483796010651 -3.27054e-09 1.01512e-07 DIIS
@DF-RKS iter 170: -2703.68483794942722 1.06793e-08 9.18990e-08 DIIS
@DF-RKS iter 171: -2703.68483798032912 -3.09019e-08 1.30306e-07 DIIS
@DF-RKS iter 172: -2703.68483810877251 -1.28443e-07 3.84416e-07 DIIS
@DF-RKS iter 173: -2703.68483790132541 2.07447e-07 1.13713e-07 DIIS
@DF-RKS iter 174: -2703.68483794877238 -4.74470e-08 9.08685e-08 DIIS
@DF-RKS iter 175: -2703.68483795408201 -5.30963e-09 9.45890e-08 DIIS
@DF-RKS iter 176: -2703.68483795383872 2.43290e-10 9.40825e-08 DIIS
@DF-RKS iter 177: -2703.68483795569273 -1.85400e-09 9.68588e-08 DIIS
@DF-RKS iter 178: -2703.68483795760721 -1.91449e-09 9.84756e-08 DIIS
@DF-RKS iter 179: -2703.68483796073679 -3.12957e-09 1.01884e-07 DIIS
@DF-RKS iter 180: -2703.68483797273120 -1.19944e-08 1.18760e-07 DIIS
@DF-RKS iter 181: -2703.68483808541123 -1.12680e-07 3.37679e-07 DIIS
@DF-RKS iter 182: -2703.68483806751647 1.78948e-08 3.01665e-07 DIIS
@DF-RKS iter 183: -2703.68483806417544 3.34103e-09 2.94640e-07 DIIS
@DF-RKS iter 184: -2703.68483790635764 1.57818e-07 1.11618e-07 DIIS
@DF-RKS iter 185: -2703.68483762337928 2.82978e-07 4.17542e-07 DIIS
@DF-RKS iter 186: -2703.68483795084967 -3.27470e-07 9.29565e-08 DIIS
@DF-RKS iter 187: -2703.68483794709846 3.75121e-09 9.02640e-08 DIIS
@DF-RKS iter 188: -2703.68483794261465 4.48381e-09 8.83520e-08 DIIS
@DF-RKS iter 189: -2703.68483794120630 1.40835e-09 8.79832e-08 DIIS
@DF-RKS iter 190: -2703.68483794094163 2.64663e-10 8.79163e-08 DIIS
@DF-RKS iter 191: -2703.68483794078111 1.60526e-10 8.78825e-08 DIIS
@DF-RKS iter 192: -2703.68483793950736 1.27375e-09 8.76509e-08 DIIS
@DF-RKS iter 193: -2703.68483793503628 4.47108e-09 8.75835e-08 DIIS
@DF-RKS iter 194: -2703.68483781975146 1.15285e-07 2.14438e-07 DIIS
@DF-RKS iter 195: -2703.68483773640082 8.33506e-08 3.07668e-07 DIIS
@DF-RKS iter 196: -2703.68483780338920 -6.69884e-08 2.34040e-07 DIIS
@DF-RKS iter 197: -2703.68483783912916 -3.57400e-08 1.90839e-07 DIIS
@DF-RKS iter 198: -2703.68483790542905 -6.62999e-08 1.07162e-07 DIIS
@DF-RKS iter 199: -2703.68483792052393 -1.50949e-08 9.24421e-08 DIIS
@DF-RKS iter 200: -2703.68483813536068 -2.14837e-07 4.35122e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176187}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Saturday, 14 September 2024 10:55PM
Process ID: 194
Host: openff-qca-qm-jw-phos-659c487567-2zgvz
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 24.0 GiB
Threads: 8
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 56, 1.0], [0, 57, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 58, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 59, 1.0], [9, 10, 1.0], [10, 55, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 18, 1.0], [12, 19, 1.0], [13, 14, 1.0], [14, 15, 1.0],
[14, 16, 1.0], [14, 17, 2.0], [19, 20, 1.0], [19, 21, 1.0], [19, 22, 1.0], [20, 60, 1.0],
[22, 23, 1.0], [22, 54, 1.0], [22, 55, 1.0], [23, 24, 1.0], [23, 61, 1.0], [23, 62, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 52, 1.0], [25, 53, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 50, 1.0], [27, 51, 2.0], [28, 29, 1.0], [29, 30, 1.0], [29, 63, 1.0], [29, 64, 1.0],
[30, 49, 1.0], [30, 31, 1.0], [30, 32, 1.0], [32, 33, 1.0], [32, 34, 1.0], [32, 35, 1.0],
[33, 65, 1.0], [35, 36, 1.0], [35, 37, 1.0], [35, 38, 1.0], [36, 66, 1.0], [38, 39, 1.0],
[38, 40, 1.0], [38, 49, 1.0], [40, 48, 1.0], [40, 41, 2.0], [41, 42, 1.0], [41, 67, 1.0],
[42, 43, 2.0], [42, 68, 1.0], [43, 44, 1.0], [43, 69, 1.0], [44, 45, 1.0], [44, 48, 2.0],
[45, 46, 1.0], [45, 47, 2.0], [46, 70, 1.0], [46, 71, 1.0], [48, 72, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [2.3449569711658587, 4.107019868876921, -9.433718783073521, 0.19394383247763133,
5.380794808743247, -8.69431640881522, 0.06092413691923672, 7.906582823237071,
-8.951962733960583, -2.1142920196316446, 9.048429645387145, -8.218583972129098,
-4.193832402072509, 8.021450990305445, -7.24480479001611, -3.993124390501638,
5.505388041674674, -6.981214369202178, -1.8708027656979114, 4.063246932029637,
-7.683036090560956, -2.268711136824588, 1.5162350441583972, -7.225863275784265,
-4.575284930262403, 1.4241644045757125, -6.253462169648227, -5.696929344177327,
3.7682960516232122, -6.057353454712751, -8.263272109909062, 4.179446241573247,
-5.058350070118073, -9.06980784262722, 5.808802182206809, -6.045652757659075,
-8.444949025255791, 4.606673506903542, -2.1922357970568482, -8.197620780866394,
7.183547934976274, -1.657932193136673, -7.700197345018007, 8.074842087212904,
1.4267301670263017, -7.469333986078153, 10.944855816093312, 1.208584177905901,
-5.304548428324459, 6.677793636012577, 2.254083794640329, -10.126489744429765,
7.160464279155412, 2.7516096387798714, -7.037966127525687, 3.459902785369151,
-1.183056913327062, -11.09853605545332, 3.5120238051863404, -1.6657607958995293,
-12.967031369427056, 5.338421033124254, -2.386742953811125, -11.347534906963121,
3.0319566749817124, 0.3276043937750689, -11.233856004546007, 1.2583865283780922,
-3.4657930070807743, -10.36946273977386, -1.2613209955755025, -2.3486825155373716,
-10.576862518699121, -3.101905555234572, -4.291355430777926, -10.02844264214699,
-6.163598481009118, -3.704231446267041, -7.068051313738896, -5.710941247675163,
-2.59048072571644, -4.756326958822049, -7.501330771726483, -1.6318968437466228,
-2.8374495783705793, -5.109738669756903, -0.7963333551152701, -1.6801289521108178,
-3.823365076129219, -2.8052193830469814, 0.40855719910773136, -2.199404437108038,
-1.6900674368539037, -0.29379982326995696, -0.8667225535420374, -0.28523273614466294,
1.9925347075685516, -0.8591867816138739, -3.6822136761600013, 3.1962764370470724,
1.2609649526867357, -2.5136487242348564, 0.8477619845356921, -0.2520035467867461,
-5.297223191400318, 3.908229902373436, -2.9370954514558685, -4.355466066552506,
6.238009879322641, -2.1236008808144824, -5.467067802012848, 2.983070067346267,
-4.319647694442353, -5.591536736899869, 4.382952133238039, -4.1598937184719755,
-1.7686092374364952, 5.9597575278602335, -3.2211330904832427, -0.8004452629370363,
5.03036368380704, -6.88523129314533, -1.9646644114816834, 7.537997370725923,
-7.5887032725707915, -2.137678849877348, 8.201566118373206, -10.101916775018443,
-2.3325863616545357, 6.311210342712408, -11.945995140550277, -2.395911621323492,
3.7234983404914077, -11.199794294289584, -2.279970401404407, 1.8138584436162164,
-13.328613713459148, -2.4511925462127278, -0.6867563293818612, -12.90060419921228,
-2.5938303654208235, 2.703820252661863, -15.51232868478829, -2.507011118914986,
3.145638378647379, -8.66878615670638, -2.034399494764279, 2.158689472691364,
-3.9261649529793394, -0.4056859155297768, -3.385651530972024, -8.792702743632848,
-3.823240160278912, -5.287924531602279, -8.936655053466623, 0.7411959230956205,
-9.952041265863127, -7.405428433839236, -6.247295227577349, -11.681033276755464,
-7.039377815255536, -1.5700844238409466, -13.143576650567493, 1.0129374887937024,
-4.214622600620435, -9.624789941891995, 1.9492782780050588, -5.604812705362507,
3.7559229781264354, 5.086936915331372, -10.25734875776599, 2.356177609368715,
2.202210347684133, -9.384094881313123, -2.1503893425168448, 11.092791187753551,
-8.460428956925568, -5.5777675945946035, -0.2640596170435852, -5.680305703774468,
-12.503254966646777, 6.811697215328013, -1.3722244287117422, -11.586640405548149,
-1.7394892932069754, -0.7354183652615834, -8.409252303312964, -1.1603066472100796,
-1.6748840631176902, -0.826029860963484, -5.1796037948128335, -4.129364654313311,
-3.05871874281065, -2.709132047303547, -3.8718871040440117, 4.180437940228148,
2.1343379698514404, -3.786760841874749, 5.817505396443885, -1.3108376902254884,
-7.055842710098595, 8.888426844303059, -6.054162750901746, -2.0936026922653674,
10.190710851294709, -10.604503422362365, -2.4436940545645385, 6.737120020242899,
-13.940220741736958, -2.562893432465376, -1.7882423984738096, -11.262638181078644,
-2.668872369592476, -1.7545374740783193, -14.486276308208543, -2.6854265990763877,
1.2347004109626742, -7.939944057780401, -1.8720176550425336],
'id': 122268015,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:69][c:43]1[c:44]([c:45]([c:49]([n+:41]([c:42]1[H:68])[C@:39]2([C@:36]([C@:33]([C@@:31]([O:50]2)([H:32])[C:30]([H:64])([H:65])[O:29][P:28](=[O:52])([O-:51])[O:27][P:26](=[O:54])([O-:53])[O:25][C:24]([H:62])([H:63])[C@:23]3([C@:20]([C@:13]([C@@:11]([O:56]3)([H:12])[N:10]4[c:6]5[c:7]([c:2]([n:3][c:4]([n:5]5)[H:59])[N:1]([H:57])[H:58])[N:8]=[C:9]4[H:60])([H:19])[O:14][P:15](=[O:18])([O-:16])[O-:17])([H:22])[O:21][H:61])[H:55])([H:35])[O:34][H:66])([H:38])[O:37][H:67])[H:40])[H:73])[C:46](=[O:48])[N:47]([H:71])[H:72])[H:70]',
'molecular_formula': 'C21H25N7O17P3',
'molecule_hash': 'b705a2caac949c5cef055dd7adc97bb037d45c1b'},
'molecular_charge': -3.0,
'molecular_multiplicity': 1,
'name': 'C21H25N7O17P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'P', 'O', 'O', 'O', 'H',
'C', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H',
'C', 'H', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp7s10noz3_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-659c487567-2zgvz
*** at Sat Sep 14 22:55:04 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10, 41, 47 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 20, 23-24, 30-31, 33, 36, 39, 42-46, 49 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 19, 22, 32, 35, 38, 40, 55, 57-73 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 16-18, 21, 25, 27, 29, 34, 37, 48, 50-54, 56 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 15, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
8 Threads, 24576 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -3, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N 2.344956971166 4.107019868877 -9.433718783074 14.003074004430
C 0.193943832478 5.380794808743 -8.694316408815 12.000000000000
N 0.060924136919 7.906582823237 -8.951962733961 14.003074004430
C -2.114292019632 9.048429645387 -8.218583972129 12.000000000000
N -4.193832402073 8.021450990305 -7.244804790016 14.003074004430
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 233 | 51 | 0 | 34 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20294 | 78 | 30 | 128 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 62
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175781, 137175785, 137175790, 137175793, 137175794, 137175795, 137175796,
137175800, 137175802, 137175804, 137175805, 137175806, 137175807, 137175808,
137175821, 137175826, 137175827, 137175830, 137175832, 137175839, 137176017,
137176019, 137176020, 137176023, 137176028, 137176030, 137176038, 137176039,
137176040, 137176061, 137176062, 137176063, 137176065, 137176066, 137176067,
137176070, 137176074, 137176082, 137176084, 137176092, 137176099, 137176100,
137176102, 137176112, 137176114, 137176122, 137176123, 137176125, 137176126,
137176130, 137176136, 137176137, 137176138, 137176143, 137176144, 137176145,
137176148, 137176149, 137176150, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 16
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176128}
-------------------------------------
-------------------------------------
count : 13
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175495, 137175673, 137190303, 137230744, 137589884, 137868191, 137937470,
138112638, 138252264, 138306030, 138486731, 138495987, 138514648}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 22-23-24 175.27
ids :
{137175545, 137175546}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Tuesday, 08 October 2024 12:33AM
Process ID: 9738
Host: openff-qca-qm-jw-phos-dc7495cbc-5n9vh
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.050858168761625, -8.258203484392126, -2.162293189604225, -6.206096749548728,
-7.896325652857605, -0.3548499067514378, -5.4755516340062735, -9.907713028475051,
1.0178269718394881, -3.6859309470100663, -9.45443253729158, 2.80238781832201,
-2.494627307676851, -7.316899356575008, 3.3735301451731554, -3.22396208599148,
-5.340767351923137, 1.931373838005281, -5.1294130320396345, -5.514217141084359,
0.07063888007355078, -5.566917829875527, -3.1948457813091173, -1.0352106809650605,
-3.945842694600801, -1.6817548946718075, 0.13603688449986395, -2.4720882570193967,
-2.853692423966091, 1.9503388964109731, -0.5433210137800653, -1.6465595482992577,
3.6299400710352945, -0.13525660031608625, -3.038067332193693, 5.099898018758698,
1.9463587514143252, -0.9553012579875623, 2.298470983864781, 3.464955512522619,
-3.1616774455549432, 1.9876505153657902, 1.5684317727302872, -0.0727452323354435,
0.4591466515201517, 2.900664030852645, 1.0531938519136226, 4.199222377803915,
3.5500681210682163, -0.2374321742850803, 6.370462760998016, 5.670782347572053,
1.1568155604800534, 8.685869114865556, 5.859607447097395, -1.0370906339481507,
10.576460861294663, 4.200819700437578, 3.5008805149218682, 9.583905073604951,
8.053978184474426, 1.6771438731370896, 7.100623209369271, 4.430795558469871,
2.229643881558093, 3.414688675309935, 0.4364229968808689, 2.628575763685679,
4.466548883725656, -0.5771223259298441, 4.318079859967658, 2.3038029636215076,
1.0188214102115238, 6.338545325732191, 1.565330589521133, -0.2764756723546115,
8.524030985881888, -0.3750568530987626, -0.8123384882417648, 6.584812279846252,
-2.810341455370928, -1.9589512532351128, 6.46478573515726, -5.705965037536728,
-1.154605140600274, 3.3920952795312918, -6.202358858513271, 1.458861368880675,
2.8331844720636594, -6.0100061989754865, -0.4168984350215966, 8.069056795750845,
-7.49440592215467, -4.8000832269489315, 6.485243992962825, -5.77181817695633,
1.8007534604246636, 10.36241501263193, -0.9710121316327368, -2.7716962206569904,
9.368711465259258, 0.7127095813154449, 0.5024537595187146, 3.577769891224903,
6.298319684711085, -1.5503326550318792, 0.6003185368035542, 4.622077199146689,
-8.447211386974518, -10.049650335073682, -2.678187868142322, -8.265532692869682,
-6.835113496671368, -3.417101056849008, -3.1554965928605863, -11.104933504765684,
3.9198531473076184, -3.7242757371359674, 0.3103819093382768, -0.26381442116155934,
5.180699048382568, -2.6196396821918424, 2.3402432172730028, -2.409177270933296,
5.051088983534138, 2.954913471982662, -0.9871385647058325, 3.157269303270496,
0.6381338952984194, 1.6889792139276132, 0.7912624569576998, -6.32368991765623,
2.1948013852399764, 3.307451918426954, -4.12900357169148, 2.564577305387475,
3.8860712199634744, -7.423887832757383],
'id': 122268031,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmprc0r_3ub_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-5n9vh
*** at Tue Oct 8 00:33:37 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.050858168762 -8.258203484392 -2.162293189604 14.003074004430
C -6.206096749549 -7.896325652858 -0.354849906751 12.000000000000
N -5.475551634006 -9.907713028475 1.017826971839 14.003074004430
C -3.685930947010 -9.454432537292 2.802387818322 12.000000000000
N -2.494627307677 -7.316899356575 3.373530145173 14.003074004430
C -3.223962085991 -5.340767351923 1.931373838005 12.000000000000
C -5.129413032040 -5.514217141084 0.070638880074 12.000000000000
N -5.566917829876 -3.194845781309 -1.035210680965 14.003074004430
C -3.945842694601 -1.681754894672 0.136036884500 12.000000000000
N -2.472088257019 -2.853692423966 1.950338896411 14.003074004430
C -0.543321013780 -1.646559548299 3.629940071035 12.000000000000
H -0.135256600316 -3.038067332194 5.099898018759 1.007825032230
C 1.946358751414 -0.955301257988 2.298470983865 12.000000000000
O 3.464955512523 -3.161677445555 1.987650515366 15.994914619570
H 1.568431772730 -0.072745232335 0.459146651520 1.007825032230
C 2.900664030853 1.053193851914 4.199222377804 12.000000000000
O 3.550068121068 -0.237432174285 6.370462760998 15.994914619570
P 5.670782347572 1.156815560480 8.685869114866 30.973761998420
O 5.859607447097 -1.037090633948 10.576460861295 15.994914619570
O 4.200819700438 3.500880514922 9.583905073605 15.994914619570
O 8.053978184474 1.677143873137 7.100623209369 15.994914619570
H 4.430795558470 2.229643881558 3.414688675310 1.007825032230
C 0.436422996881 2.628575763686 4.466548883726 12.000000000000
C -0.577122325930 4.318079859968 2.303802963622 12.000000000000
O 1.018821410212 6.338545325732 1.565330589521 15.994914619570
P -0.276475672355 8.524030985882 -0.375056853099 30.973761998420
O -0.812338488242 6.584812279846 -2.810341455371 15.994914619570
P -1.958951253235 6.464785735157 -5.705965037537 30.973761998420
O -1.154605140600 3.392095279531 -6.202358858513 15.994914619570
C 1.458861368881 2.833184472064 -6.010006198975 12.000000000000
O -0.416898435022 8.069056795751 -7.494405922155 15.994914619570
O -4.800083226949 6.485243992963 -5.771818176956 15.994914619570
O 1.800753460425 10.362415012632 -0.971012131633 15.994914619570
O -2.771696220657 9.368711465259 0.712709581315 15.994914619570
H 0.502453759519 3.577769891225 6.298319684711 1.007825032230
O -1.550332655032 0.600318536804 4.622077199147 15.994914619570
H -8.447211386975 -10.049650335074 -2.678187868142 1.007825032230
H -8.265532692870 -6.835113496671 -3.417101056849 1.007825032230
H -3.155496592861 -11.104933504766 3.919853147308 1.007825032230
H -3.724275737136 0.310381909338 -0.263814421162 1.007825032230
H 5.180699048383 -2.619639682192 2.340243217273 1.007825032230
H -2.409177270933 5.051088983534 2.954913471983 1.007825032230
H -0.987138564706 3.157269303270 0.638133895298 1.007825032230
H 1.688979213928 0.791262456958 -6.323689917656 1.007825032230
H 2.194801385240 3.307451918427 -4.129003571691 1.007825032230
H 2.564577305387 3.886071219963 -7.423887832757 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00326 B = 0.00279 C = 0.00174 [cm^-1]
Rotational constants: A = 97.79967 B = 83.77263 C = 52.23342 [MHz]
Nuclear repulsion = 4103.408066467448407
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 939246
Total Blocks = 6530
Max Points = 256
Max Functions = 332
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.398 GiB; user supplied 18.672 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 19120
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 35.4458
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.328 [GiB].
Minimum eigenvalue in the overlap matrix is 9.2199671626E-04.
Reciprocal condition number of the overlap matrix is 1.2940260139E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2702.91143725562597 -2.70291e+03 0.00000e+00
@DF-RKS iter 1: -2701.21570147575494 1.69574e+00 4.76630e-03 ADIIS/DIIS
@DF-RKS iter 2: -2683.93997937079621 1.72757e+01 8.91953e-03 ADIIS/DIIS
@DF-RKS iter 3: -2659.22280692119693 2.47172e+01 1.14136e-02 ADIIS/DIIS
@DF-RKS iter 4: -2700.53255491401069 -4.13097e+01 3.27850e-03 ADIIS/DIIS
@DF-RKS iter 5: -2703.51422184279545 -2.98167e+00 1.10710e-03 ADIIS/DIIS
@DF-RKS iter 6: -2703.59139620037422 -7.71744e-02 8.20815e-04 ADIIS/DIIS
@DF-RKS iter 7: -2703.65707085453823 -6.56747e-02 3.97397e-04 ADIIS/DIIS
@DF-RKS iter 8: -2703.66853299564400 -1.14621e-02 2.69776e-04 ADIIS/DIIS
@DF-RKS iter 9: -2703.67635582869525 -7.82283e-03 1.68135e-04 ADIIS/DIIS
@DF-RKS iter 10: -2703.68003636197454 -3.68053e-03 6.03726e-05 DIIS
@DF-RKS iter 11: -2703.68042723162171 -3.90870e-04 1.47887e-05 DIIS
@DF-RKS iter 12: -2703.68044647113356 -1.92395e-05 8.92692e-06 DIIS
@DF-RKS iter 13: -2703.68045481781382 -8.34668e-06 1.49497e-06 DIIS
@DF-RKS iter 14: -2703.68045506547924 -2.47665e-07 7.63063e-07 DIIS
@DF-RKS iter 15: -2703.68045517666906 -1.11190e-07 2.38218e-07 DIIS
@DF-RKS iter 16: -2703.68045522999728 -5.33282e-08 1.60652e-07 DIIS
@DF-RKS iter 17: -2703.68045527872709 -4.87298e-08 6.34586e-08 DIIS
@DF-RKS iter 18: -2703.68045533064287 -5.19158e-08 5.34667e-08 DIIS
@DF-RKS iter 19: -2703.68045539680179 -6.61589e-08 5.62788e-08 DIIS
@DF-RKS iter 20: -2703.68045541138326 -1.45815e-08 5.43066e-08 DIIS
@DF-RKS iter 21: -2703.68045535677811 5.46052e-08 5.19279e-08 DIIS
@DF-RKS iter 22: -2703.68045531595862 4.08195e-08 5.50210e-08 DIIS
@DF-RKS iter 23: -2703.68045509841249 2.17546e-07 7.12024e-08 DIIS
@DF-RKS iter 24: -2703.68045480231694 2.96096e-07 1.58135e-07 DIIS
@DF-RKS iter 25: -2703.68045479175271 1.05642e-08 1.85868e-07 DIIS
@DF-RKS iter 26: -2703.68045462018654 1.71566e-07 2.36572e-07 DIIS
@DF-RKS iter 27: -2703.68045448705334 1.33133e-07 6.90408e-07 DIIS
@DF-RKS iter 28: -2703.68045421900160 2.68052e-07 7.94217e-07 DIIS
@DF-RKS iter 29: -2703.68045405895327 1.60048e-07 5.03247e-07 DIIS
@DF-RKS iter 30: -2703.68045280177057 1.25718e-06 1.48483e-06 DIIS
@DF-RKS iter 31: -2703.68045439497973 -1.59321e-06 2.26605e-07 DIIS
@DF-RKS iter 32: -2703.68045440104288 -6.06315e-09 2.50313e-07 DIIS
@DF-RKS iter 33: -2703.68045445967118 -5.86283e-08 2.52934e-07 DIIS
@DF-RKS iter 34: -2703.68045455909760 -9.94264e-08 2.68232e-07 DIIS
@DF-RKS iter 35: -2703.68045431325163 2.45846e-07 2.42208e-07 DIIS
@DF-RKS iter 36: -2703.68045407341288 2.39839e-07 4.25445e-07 DIIS
@DF-RKS iter 37: -2703.68045422936711 -1.55954e-07 3.05577e-07 DIIS
@DF-RKS iter 38: -2703.68045415566894 7.36982e-08 3.79464e-07 DIIS
@DF-RKS iter 39: -2703.68045429760059 -1.41932e-07 3.04110e-07 DIIS
@DF-RKS iter 40: -2703.68045433894804 -4.13474e-08 3.80878e-07 DIIS
@DF-RKS iter 41: -2703.68045420786211 1.31086e-07 3.86458e-07 DIIS
@DF-RKS iter 42: -2703.68045428772257 -7.98605e-08 3.38613e-07 DIIS
@DF-RKS iter 43: -2703.68045432875351 -4.10309e-08 3.20231e-07 DIIS
@DF-RKS iter 44: -2703.68045441943332 -9.06798e-08 2.97419e-07 DIIS
@DF-RKS iter 45: -2703.68045453307786 -1.13645e-07 3.46720e-07 DIIS
@DF-RKS iter 46: -2703.68045448241764 5.06602e-08 3.19386e-07 DIIS
@DF-RKS iter 47: -2703.68045422617934 2.56238e-07 4.10567e-07 DIIS
@DF-RKS iter 48: -2703.68045418787779 3.83016e-08 4.46641e-07 DIIS
@DF-RKS iter 49: -2703.68045400303708 1.84841e-07 5.92403e-07 DIIS
@DF-RKS iter 50: -2703.68045402864573 -2.56086e-08 5.05266e-07 DIIS
@DF-RKS iter 51: -2703.68045384969810 1.78948e-07 6.57669e-07 DIIS
@DF-RKS iter 52: -2703.68045415591678 -3.06219e-07 4.00034e-07 DIIS
@DF-RKS iter 53: -2703.68045426842218 -1.12505e-07 3.06552e-07 DIIS
@DF-RKS iter 54: -2703.68045423611966 3.23025e-08 3.07217e-07 DIIS
@DF-RKS iter 55: -2703.68045427534025 -3.92206e-08 2.59730e-07 DIIS
@DF-RKS iter 56: -2703.68045444207110 -1.66731e-07 2.45587e-07 DIIS
@DF-RKS iter 57: -2703.68045449927695 -5.72059e-08 2.72656e-07 DIIS
@DF-RKS iter 58: -2703.68045399003131 5.09246e-07 4.72389e-07 DIIS
@DF-RKS iter 59: -2703.68045386089671 1.29135e-07 5.76803e-07 DIIS
@DF-RKS iter 60: -2703.68045408734315 -2.26446e-07 3.75676e-07 DIIS
@DF-RKS iter 61: -2703.68045378955912 2.97784e-07 6.16292e-07 DIIS
@DF-RKS iter 62: -2703.68045445256348 -6.63004e-07 2.82277e-07 DIIS
@DF-RKS iter 63: -2703.68045438480885 6.77546e-08 2.77827e-07 DIIS
@DF-RKS iter 64: -2703.68045423960803 1.45201e-07 3.38807e-07 DIIS
@DF-RKS iter 65: -2703.68045425143100 -1.18230e-08 3.48435e-07 DIIS
@DF-RKS iter 66: -2703.68045440050946 -1.49078e-07 3.24202e-07 DIIS
@DF-RKS iter 67: -2703.68045490244640 -5.01937e-07 6.57859e-07 DIIS
@DF-RKS iter 68: -2703.68045449164902 4.10797e-07 3.86766e-07 DIIS
@DF-RKS iter 69: -2703.68045442520588 6.64431e-08 4.06335e-07 DIIS
@DF-RKS iter 70: -2703.68045437700312 4.82028e-08 4.42657e-07 DIIS
@DF-RKS iter 71: -2703.68045439451953 -1.75164e-08 4.49246e-07 DIIS
@DF-RKS iter 72: -2703.68045455727543 -1.62756e-07 7.91397e-07 DIIS
@DF-RKS iter 73: -2703.68045412256060 4.34715e-07 7.75092e-07 DIIS
@DF-RKS iter 74: -2703.68045398394452 1.38616e-07 8.60447e-07 DIIS
@DF-RKS iter 75: -2703.68045414442258 -1.60478e-07 5.99328e-07 DIIS
@DF-RKS iter 76: -2703.68045421965462 -7.52320e-08 4.95751e-07 DIIS
@DF-RKS iter 77: -2703.68045423980539 -2.01508e-08 4.05211e-07 DIIS
@DF-RKS iter 78: -2703.68045424604679 -6.24141e-09 3.10088e-07 DIIS
@DF-RKS iter 79: -2703.68045408647504 1.59572e-07 4.02785e-07 DIIS
@DF-RKS iter 80: -2703.68045402779353 5.86815e-08 4.45238e-07 DIIS
@DF-RKS iter 81: -2703.68045404892700 -2.11335e-08 4.29142e-07 DIIS
@DF-RKS iter 82: -2703.68045439892740 -3.50000e-07 3.00052e-07 DIIS
@DF-RKS iter 83: -2703.68045453250988 -1.33582e-07 3.59866e-07 DIIS
@DF-RKS iter 84: -2703.68045422122441 3.11285e-07 2.93079e-07 DIIS
@DF-RKS iter 85: -2703.68045413240407 8.88203e-08 3.42494e-07 DIIS
@DF-RKS iter 86: -2703.68045410197556 3.04285e-08 3.64508e-07 DIIS
@DF-RKS iter 87: -2703.68045403666883 6.53067e-08 4.15231e-07 DIIS
@DF-RKS iter 88: -2703.68045402886810 7.80074e-09 4.20051e-07 DIIS
@DF-RKS iter 89: -2703.68045399943958 2.94285e-08 4.39081e-07 DIIS
@DF-RKS iter 90: -2703.68045411776893 -1.18329e-07 3.65868e-07 DIIS
@DF-RKS iter 91: -2703.68045412597576 -8.20683e-09 3.64668e-07 DIIS
@DF-RKS iter 92: -2703.68045412335368 2.62207e-09 3.64528e-07 DIIS
@DF-RKS iter 93: -2703.68045404207851 8.12752e-08 4.22423e-07 DIIS
@DF-RKS iter 94: -2703.68045449320471 -4.51126e-07 3.04503e-07 DIIS
@DF-RKS iter 95: -2703.68045466230114 -1.69096e-07 4.27747e-07 DIIS
@DF-RKS iter 96: -2703.68045424494721 4.17354e-07 3.29874e-07 DIIS
@DF-RKS iter 97: -2703.68045422490104 2.00462e-08 3.71658e-07 DIIS
@DF-RKS iter 98: -2703.68045418588008 3.90210e-08 4.11862e-07 DIIS
@DF-RKS iter 99: -2703.68045416554287 2.03372e-08 4.08231e-07 DIIS
@DF-RKS iter 100: -2703.68045418272231 -1.71794e-08 3.96121e-07 DIIS
@DF-RKS iter 101: -2703.68045420147973 -1.87574e-08 3.80856e-07 DIIS
@DF-RKS iter 102: -2703.68045421283205 -1.13523e-08 3.73769e-07 DIIS
@DF-RKS iter 103: -2703.68045426347499 -5.06429e-08 3.62753e-07 DIIS
@DF-RKS iter 104: -2703.68045313713674 1.12634e-06 1.22703e-06 DIIS
@DF-RKS iter 105: -2703.68045389854251 -7.61406e-07 4.94451e-07 DIIS
@DF-RKS iter 106: -2703.68045419735927 -2.98817e-07 1.57621e-07 DIIS
@DF-RKS iter 107: -2703.68045421235365 -1.49944e-08 1.52958e-07 DIIS
@DF-RKS iter 108: -2703.68045418226984 3.00838e-08 1.64045e-07 DIIS
@DF-RKS iter 109: -2703.68045424759202 -6.53222e-08 1.45460e-07 DIIS
@DF-RKS iter 110: -2703.68045432454210 -7.69501e-08 1.48017e-07 DIIS
@DF-RKS iter 111: -2703.68045440305195 -7.85099e-08 1.75904e-07 DIIS
@DF-RKS iter 112: -2703.68045445194639 -4.88944e-08 1.99865e-07 DIIS
@DF-RKS iter 113: -2703.68045448428029 -3.23339e-08 2.10427e-07 DIIS
@DF-RKS iter 114: -2703.68045509647754 -6.12197e-07 8.64701e-07 DIIS
@DF-RKS iter 115: -2703.68045530568179 -2.09204e-07 1.21585e-06 DIIS
@DF-RKS iter 116: -2703.68045296926630 2.33642e-06 9.28383e-07 DIIS
@DF-RKS iter 117: -2703.68045518043846 -2.21117e-06 1.14206e-06 DIIS
@DF-RKS iter 118: -2703.68045466671038 5.13728e-07 4.06752e-07 DIIS
@DF-RKS iter 119: -2703.68045500452945 -3.37819e-07 8.80664e-07 DIIS
@DF-RKS iter 120: -2703.68045520455007 -2.00021e-07 1.43188e-06 DIIS
@DF-RKS iter 121: -2703.68045489141832 3.13132e-07 1.14099e-06 DIIS
@DF-RKS iter 122: -2703.68045468359287 2.07825e-07 9.55610e-07 DIIS
@DF-RKS iter 123: -2703.68045471948381 -3.58909e-08 8.66198e-07 DIIS
@DF-RKS iter 124: -2703.68045473513530 -1.56515e-08 9.27914e-07 DIIS
@DF-RKS iter 125: -2703.68045481978152 -8.46462e-08 1.06674e-06 DIIS
@DF-RKS iter 126: -2703.68045483250262 -1.27211e-08 1.09346e-06 DIIS
@DF-RKS iter 127: -2703.68045410985314 7.22649e-07 6.61927e-07 DIIS
@DF-RKS iter 128: -2703.68045348810756 6.21746e-07 9.66055e-07 DIIS
@DF-RKS iter 129: -2703.68045417285657 -6.84749e-07 8.32939e-07 DIIS
@DF-RKS iter 130: -2703.68045450467343 -3.31817e-07 1.16506e-06 DIIS
@DF-RKS iter 131: -2703.68045459700443 -9.23310e-08 7.13628e-07 DIIS
@DF-RKS iter 132: -2703.68045481170884 -2.14704e-07 5.80045e-07 DIIS
@DF-RKS iter 133: -2703.68045476021871 5.14901e-08 6.75165e-07 DIIS
@DF-RKS iter 134: -2703.68045482602611 -6.58074e-08 7.02632e-07 DIIS
@DF-RKS iter 135: -2703.68045491319299 -8.71669e-08 7.43746e-07 DIIS
@DF-RKS iter 136: -2703.68045504076326 -1.27570e-07 7.44871e-07 DIIS
@DF-RKS iter 137: -2703.68045512312983 -8.23666e-08 7.33366e-07 DIIS
@DF-RKS iter 138: -2703.68045520876058 -8.56307e-08 8.61810e-07 DIIS
@DF-RKS iter 139: -2703.68045409840806 1.11035e-06 8.62274e-07 DIIS
@DF-RKS iter 140: -2703.68045288721169 1.21120e-06 1.97835e-06 DIIS
@DF-RKS iter 141: -2703.68045445238067 -1.56517e-06 6.98958e-07 DIIS
@DF-RKS iter 142: -2703.68045439150183 6.08788e-08 6.46822e-07 DIIS
@DF-RKS iter 143: -2703.68045468350147 -2.92000e-07 5.01588e-07 DIIS
@DF-RKS iter 144: -2703.68045448131397 2.02187e-07 4.78036e-07 DIIS
@DF-RKS iter 145: -2703.68045431989276 1.61421e-07 5.67265e-07 DIIS
@DF-RKS iter 146: -2703.68045427394327 4.59495e-08 5.78368e-07 DIIS
@DF-RKS iter 147: -2703.68045427638708 -2.44381e-09 5.66094e-07 DIIS
@DF-RKS iter 148: -2703.68045423631884 4.00682e-08 5.65638e-07 DIIS
@DF-RKS iter 149: -2703.68045426823801 -3.19192e-08 1.92222e-07 DIIS
@DF-RKS iter 150: -2703.68045425353012 1.47079e-08 1.99845e-07 DIIS
@DF-RKS iter 151: -2703.68045403374663 2.19783e-07 3.63529e-07 DIIS
@DF-RKS iter 152: -2703.68045408383205 -5.00854e-08 4.37169e-07 DIIS
@DF-RKS iter 153: -2703.68045402209918 6.17329e-08 4.59193e-07 DIIS
@DF-RKS iter 154: -2703.68045427969992 -2.57601e-07 2.11951e-07 DIIS
@DF-RKS iter 155: -2703.68045474178689 -4.62087e-07 4.32808e-07 DIIS
@DF-RKS iter 156: -2703.68045556464585 -8.22859e-07 1.96087e-06 DIIS
@DF-RKS iter 157: -2703.68045546602070 9.86252e-08 1.69372e-06 DIIS
@DF-RKS iter 158: -2703.68045508872456 3.77296e-07 6.93248e-07 DIIS
@DF-RKS iter 159: -2703.68045430768143 7.81043e-07 1.92240e-07 DIIS
@DF-RKS iter 160: -2703.68045371597827 5.91703e-07 7.97448e-07 DIIS
@DF-RKS iter 161: -2703.68045159896747 2.11701e-06 1.95425e-06 DIIS
@DF-RKS iter 162: -2703.68045385615551 -2.25719e-06 5.95942e-07 DIIS
@DF-RKS iter 163: -2703.68045411920275 -2.63047e-07 3.41348e-07 DIIS
@DF-RKS iter 164: -2703.68045409719753 2.20052e-08 3.84718e-07 DIIS
@DF-RKS iter 165: -2703.68045405926250 3.79350e-08 4.38129e-07 DIIS
@DF-RKS iter 166: -2703.68045406572583 -6.46332e-09 4.22320e-07 DIIS
@DF-RKS iter 167: -2703.68045406959300 -3.86717e-09 3.85141e-07 DIIS
@DF-RKS iter 168: -2703.68045385220967 2.17383e-07 5.51100e-07 DIIS
@DF-RKS iter 169: -2703.68045438174704 -5.29537e-07 2.13254e-07 DIIS
@DF-RKS iter 170: -2703.68045451940270 -1.37656e-07 3.28562e-07 DIIS
@DF-RKS iter 171: -2703.68045416822088 3.51182e-07 2.58758e-07 DIIS
@DF-RKS iter 172: -2703.68045418777638 -1.95555e-08 2.68272e-07 DIIS
@DF-RKS iter 173: -2703.68045406724787 1.20529e-07 3.66087e-07 DIIS
@DF-RKS iter 174: -2703.68045394310093 1.24147e-07 4.69208e-07 DIIS
@DF-RKS iter 175: -2703.68045398778941 -4.46885e-08 4.32834e-07 DIIS
@DF-RKS iter 176: -2703.68045400854317 -2.07538e-08 4.13462e-07 DIIS
@DF-RKS iter 177: -2703.68045412859738 -1.20054e-07 3.23913e-07 DIIS
@DF-RKS iter 178: -2703.68045362729390 5.01303e-07 6.91869e-07 DIIS
@DF-RKS iter 179: -2703.68045397190554 -3.44612e-07 4.33201e-07 DIIS
@DF-RKS iter 180: -2703.68045399818220 -2.62767e-08 4.07673e-07 DIIS
@DF-RKS iter 181: -2703.68045440109336 -4.02911e-07 2.36244e-07 DIIS
@DF-RKS iter 182: -2703.68045445098596 -4.98926e-08 2.37893e-07 DIIS
@DF-RKS iter 183: -2703.68045448774501 -3.67590e-08 2.52299e-07 DIIS
@DF-RKS iter 184: -2703.68045454953290 -6.17879e-08 2.85516e-07 DIIS
@DF-RKS iter 185: -2703.68045423468311 3.14850e-07 2.66240e-07 DIIS
@DF-RKS iter 186: -2703.68045401487507 2.19808e-07 4.50068e-07 DIIS
@DF-RKS iter 187: -2703.68045401748532 -2.61025e-09 4.49073e-07 DIIS
@DF-RKS iter 188: -2703.68045406834790 -5.08626e-08 4.07442e-07 DIIS
@DF-RKS iter 189: -2703.68045418741758 -1.19070e-07 3.92497e-07 DIIS
@DF-RKS iter 190: -2703.68045424970524 -6.22877e-08 3.52247e-07 DIIS
@DF-RKS iter 191: -2703.68045424352249 6.18274e-09 3.58539e-07 DIIS
@DF-RKS iter 192: -2703.68045453932609 -2.95804e-07 3.90341e-07 DIIS
@DF-RKS iter 193: -2703.68045474247810 -2.03152e-07 5.62492e-07 DIIS
@DF-RKS iter 194: -2703.68045502114137 -2.78663e-07 9.23147e-07 DIIS
@DF-RKS iter 195: -2703.68045447315808 5.47983e-07 5.09597e-07 DIIS
@DF-RKS iter 196: -2703.68045460128178 -1.28124e-07 6.98047e-07 DIIS
@DF-RKS iter 197: -2703.68045471883488 -1.17553e-07 8.94481e-07 DIIS
@DF-RKS iter 198: -2703.68045485448374 -1.35649e-07 1.30653e-06 DIIS
@DF-RKS iter 199: -2703.68045427589550 5.78588e-07 3.76402e-07 DIIS
@DF-RKS iter 200: -2703.68044200935901 1.22665e-05 3.86434e-06 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176189}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Tuesday, 08 October 2024 12:19AM
Process ID: 9498
Host: openff-qca-qm-jw-phos-dc7495cbc-5n9vh
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.247039151995871, -9.642372121480491, 0.3885525229589066, -5.767377649470404,
-8.934948352102793, 0.7340921811334458, -3.9011858503966446, -10.420172974259845,
-0.1790204732972698, -1.5041763164273085, -9.561491533518463, 0.09590376109581723,
-0.6782988857782903, -7.4427266042485005, 1.1844067586363494, -2.589927043647356,
-6.034350826162615, 2.1397970108395548, -5.171604183342461, -6.65854488213309,
1.9607441521462374, -6.656605331815639, -4.838585731026741, 3.0756854055665572,
-5.017330903385186, -3.1294043388840733, 3.911057592739766, -2.511876799186532,
-3.7996482709903545, 3.4399372928413587, -0.21577330667112896, -2.3343340619777564,
4.157393280003081, 1.0860736730132927, -3.6467752084690837, 5.097895283056636,
1.1241039743017422, -1.1066324287174778, 1.8995003872048029, 2.840187274505414,
-2.7236767276046185, 0.5942644510210743, -0.3620135935333838, -0.46751508562733995,
0.5886875074190436, 2.3728031415778292, 1.1812933255687221, 3.2421944247688304,
4.467028947768117, 0.2857515123427418, 4.598287516191757, 7.004487766006946,
2.5277747150160073, 5.187059645179631, 9.152714545990646, 0.7092902044653406,
5.908443746456529, 5.9375965925350185, 4.163300021062284, 7.347696600973327,
7.24717607512321, 3.878342018692158, 2.6053209784057536, 2.9309563863429835,
2.6571000425478952, 1.8921912029163797, 0.18244077352576818, 1.9993283549099252,
4.996862011936342, -1.8520596282893953, 3.68083612625198, 3.8006309191091803,
-3.993802011645408, 3.7930716234861426, 5.4537416479776395, -6.538077398781218,
5.542227084963348, 4.790815881131405, -8.34055297756304, 3.141619551047012,
3.7202340028239287, -11.22678526175603, 2.792196877026281, 2.582261740484168,
-12.29049542813137, 0.8722598829789828, 4.916417829938141, -12.545683304510536,
2.10238524647979, 7.270057653728976, -11.207631072776493, 1.1751798332205516,
0.24822341334996093, -12.7491565843846, 5.2077189061546685, 2.7128230329567513,
-5.941085717926418, 7.3332833702970515, 2.656696356558953, -7.5487917111999145,
6.3895266190125675, 7.309224613557113, 0.9950729368440714, 2.8148078731550625,
6.704586622029782, -1.0543619200691725, -0.39959081216148934, 5.727474761347673,
-8.569104638967444, -11.503893168065485, 0.13240611855637258, -9.523174218427156,
-8.617070194218796, 1.3783930009900216, -0.04978674747238248, -10.78855663177681,
-0.6993866925075258, -5.490213959515249, -1.3578808851565844, 4.834683819127411,
2.222991588417439, -4.44708393506821, 0.7522567958296905, -2.431708201684274,
2.903864248663882, 1.9637678008805648, -1.0715788621046205, 5.568550717714199,
3.477298492078148, -13.412599140752826, 0.7585417051898987, 8.607540055495514,
-13.732238568779838, 3.802785953955264, 7.114436076226961, -10.698501485439273,
2.7096400371510785, 8.010782748396188],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp2nll8m5v_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-5n9vh
*** at Tue Oct 8 00:19:26 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.247039151996 -9.642372121480 0.388552522959 14.003074004430
C -5.767377649470 -8.934948352103 0.734092181133 12.000000000000
N -3.901185850397 -10.420172974260 -0.179020473297 14.003074004430
C -1.504176316427 -9.561491533518 0.095903761096 12.000000000000
N -0.678298885778 -7.442726604249 1.184406758636 14.003074004430
C -2.589927043647 -6.034350826163 2.139797010840 12.000000000000
C -5.171604183342 -6.658544882133 1.960744152146 12.000000000000
N -6.656605331816 -4.838585731027 3.075685405567 14.003074004430
C -5.017330903385 -3.129404338884 3.911057592740 12.000000000000
N -2.511876799187 -3.799648270990 3.439937292841 14.003074004430
C -0.215773306671 -2.334334061978 4.157393280003 12.000000000000
H 1.086073673013 -3.646775208469 5.097895283057 1.007825032230
C 1.124103974302 -1.106632428717 1.899500387205 12.000000000000
O 2.840187274505 -2.723676727605 0.594264451021 15.994914619570
H -0.362013593533 -0.467515085627 0.588687507419 1.007825032230
C 2.372803141578 1.181293325569 3.242194424769 12.000000000000
O 4.467028947768 0.285751512343 4.598287516192 15.994914619570
P 7.004487766007 2.527774715016 5.187059645180 30.973761998420
O 9.152714545991 0.709290204465 5.908443746457 15.994914619570
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 233 | 57 | 0 | 28 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20312 | 105 | 11 | 112 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 49
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175781, 137175785, 137175790, 137175793, 137175794, 137175795, 137175796,
137175800, 137175821, 137175826, 137175827, 137175830, 137175832, 137175839,
137176017, 137176019, 137176020, 137176023, 137176028, 137176030, 137176038,
137176039, 137176040, 137176066, 137176067, 137176070, 137176074, 137176082,
137176084, 137176092, 137176099, 137176100, 137176102, 137176112, 137176114,
137176122, 137176123, 137176125, 137176126, 137176130, 137176143, 137176144,
137176145, 137176148, 137176149, 137176150, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 16
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176128}
-------------------------------------
-------------------------------------
count : 14
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137190303, 137230744, 137589884, 137706489, 137868191, 138121478, 138306029,
138306030, 138329292, 138334340, 138334756, 138430410, 138495987, 138514648}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Tuesday, 08 October 2024 08:46AM
Process ID: 1098
Host: openff-qca-qm-jw-phos-dc7495cbc-5n9vh
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.647038411647445, -9.063971793484946, -0.18341637958888993, -6.238425326239485,
-8.62230276867667, 0.669965928059778, -4.468861027259991, -10.458822388467299,
0.5529382333458542, -2.1239056190377794, -9.879608267074328, 1.4069127272617301,
-1.284315380752154, -7.71770800655534, 2.3921691984249516, -3.1040240067035945,
-5.923115710620562, 2.496876593712519, -5.604115330977896, -6.240252475649035,
1.6481902905765125, -6.993992819509604, -4.066190227165561, 1.9701869485345302,
-5.3865323186002625, -2.4492844147832566, 3.0166965521187477, -3.0076990739470664,
-3.4999299118473326, 3.412126179915364, -0.7224647229018892, -2.178267211369144,
4.399561598479564, 0.30274757696718096, -3.544462426751803, 5.568722597737608,
1.0065539178599365, -1.1976501493574423, 2.288374530545239, 2.719807504015372,
-3.032462563706672, 1.3221734392817979, -0.22686816420427064, -0.5052241937596973,
0.7582373106000311, 2.284510852654424, 1.0520866883406126, 3.6576039235884594,
4.10627170691265, 0.12662148796625147, 5.320731134633606, 6.952502063232027,
2.0605574994952174, 5.7315346630295, 8.70357391957247, 0.13969216397804862,
7.0236716995200315, 6.004424853152267, 4.254166918853642, 7.388618075116957,
7.606097773981556, 2.784282460229955, 2.9815775143405756, 3.1251654723318243,
2.392333546574835, 2.311022498364858, -0.05257025000066057, 2.1545320965633437,
5.055103108245484, -1.7409973045522575, 3.9182794337279314, 3.4991228054102046,
-3.8964970213786456, 4.674872076567639, 4.945527929415405, -6.25345941148672,
6.135938973881893, 3.409086694893886, -8.329285455565474, 3.7301145354621594,
3.5460555671327394, -11.42081892603946, 3.367903004945629, 3.908349612651931,
-11.30724233052135, 0.23378785234771393, 4.502089684591205, -10.426489458961575,
-0.43655252075103207, 6.9403442196032925, -12.786030917091198, 3.607076026913299,
1.4199621577391928, -12.411580211218936, 4.636043051954417, 6.268077987644561,
-5.4547611195258705, 6.452600555479597, 0.6859875476413064, -7.127031862828335,
8.320394563022912, 4.9903022937751, 0.5822752636009344, 3.035464982911611, 6.804082195608509,
-1.568199965726764, -0.0865940325018701, 5.765005097616195, -9.133336370032843,
-10.869960865466494, -0.5366555502130698, -9.969474196268033, -7.717733059665991,
0.11979223660470742, -0.7421527603469041, -11.404888220535899, 1.2697632456843906,
-5.830353000579956, -0.5134332986556519, 3.5255228639206035, 1.8219228868803663,
-4.630834488277243, 1.2336408799536858, -2.3569567624545003, 2.984191262715404,
1.7524073262170254, -0.6266083413222514, 5.578584063533699, 2.955526402483674,
-10.464640794440271, -2.5104203216372336, 7.0626861849170846, -11.622826159235366,
0.3961945025959157, 8.422044592336313, -8.481459900621575, 0.21297018576385354,
7.271352338013039],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpg4v0g6_3_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-5n9vh
*** at Tue Oct 8 08:46:07 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.647038411647 -9.063971793485 -0.183416379589 14.003074004430
C -6.238425326239 -8.622302768677 0.669965928060 12.000000000000
N -4.468861027260 -10.458822388467 0.552938233346 14.003074004430
C -2.123905619038 -9.879608267074 1.406912727262 12.000000000000
N -1.284315380752 -7.717708006555 2.392169198425 14.003074004430
C -3.104024006704 -5.923115710621 2.496876593713 12.000000000000
C -5.604115330978 -6.240252475649 1.648190290577 12.000000000000
N -6.993992819510 -4.066190227166 1.970186948535 14.003074004430
C -5.386532318600 -2.449284414783 3.016696552119 12.000000000000
N -3.007699073947 -3.499929911847 3.412126179915 14.003074004430
C -0.722464722902 -2.178267211369 4.399561598480 12.000000000000
H 0.302747576967 -3.544462426752 5.568722597738 1.007825032230
C 1.006553917860 -1.197650149357 2.288374530545 12.000000000000
O 2.719807504015 -3.032462563707 1.322173439282 15.994914619570
H -0.226868164204 -0.505224193760 0.758237310600 1.007825032230
C 2.284510852654 1.052086688341 3.657603923588 12.000000000000
O 4.106271706913 0.126621487966 5.320731134634 15.994914619570
P 6.952502063232 2.060557499495 5.731534663029 30.973761998420
O 8.703573919572 0.139692163978 7.023671699520 15.994914619570
O 6.004424853152 4.254166918854 7.388618075117 15.994914619570
O 7.606097773982 2.784282460230 2.981577514341 15.994914619570
H 3.125165472332 2.392333546575 2.311022498365 1.007825032230
C -0.052570250001 2.154532096563 5.055103108245 12.000000000000
C -1.740997304552 3.918279433728 3.499122805410 12.000000000000
O -3.896497021379 4.674872076568 4.945527929415 15.994914619570
P -6.253459411487 6.135938973882 3.409086694894 30.973761998420
O -8.329285455565 3.730114535462 3.546055567133 15.994914619570
P -11.420818926039 3.367903004946 3.908349612652 30.973761998420
O -11.307242330521 0.233787852348 4.502089684591 15.994914619570
C -10.426489458962 -0.436552520751 6.940344219603 12.000000000000
O -12.786030917091 3.607076026913 1.419962157739 15.994914619570
O -12.411580211219 4.636043051954 6.268077987645 15.994914619570
O -5.454761119526 6.452600555480 0.685987547641 15.994914619570
O -7.127031862828 8.320394563023 4.990302293775 15.994914619570
H 0.582275263601 3.035464982912 6.804082195609 1.007825032230
O -1.568199965727 -0.086594032502 5.765005097616 15.994914619570
H -9.133336370033 -10.869960865466 -0.536655550213 1.007825032230
H -9.969474196268 -7.717733059666 0.119792236605 1.007825032230
H -0.742152760347 -11.404888220536 1.269763245684 1.007825032230
H -5.830353000580 -0.513433298656 3.525522863921 1.007825032230
H 1.821922886880 -4.630834488277 1.233640879954 1.007825032230
H -2.356956762455 2.984191262715 1.752407326217 1.007825032230
H -0.626608341322 5.578584063534 2.955526402484 1.007825032230
H -10.464640794440 -2.510420321637 7.062686184917 1.007825032230
H -11.622826159235 0.396194502596 8.422044592336 1.007825032230
H -8.481459900622 0.212970185764 7.271352338013 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00293 B = 0.00181 C = 0.00150 [cm^-1]
Rotational constants: A = 87.91631 B = 54.30327 C = 45.03613 [MHz]
Nuclear repulsion = 4155.345896863520466
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 937827
Total Blocks = 6556
Max Points = 256
Max Functions = 317
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.477 GiB; user supplied 18.538 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 18982
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 33.8820
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.462 [GiB].
Minimum eigenvalue in the overlap matrix is 8.6969199135E-04.
Reciprocal condition number of the overlap matrix is 1.2294206288E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2702.94351187438724 -2.70294e+03 0.00000e+00
@DF-RKS iter 1: -2701.21631029467335 1.72720e+00 4.76663e-03 ADIIS/DIIS
@DF-RKS iter 2: -2683.95728658677081 1.72590e+01 9.01607e-03 ADIIS/DIIS
@DF-RKS iter 3: -2658.55708241034426 2.54002e+01 1.11136e-02 ADIIS/DIIS
@DF-RKS iter 4: -2703.22625933653171 -4.46692e+01 1.90467e-03 ADIIS/DIIS
@DF-RKS iter 5: -2703.51086861356089 -2.84609e-01 1.07382e-03 ADIIS/DIIS
@DF-RKS iter 6: -2703.61754709111574 -1.06678e-01 6.43506e-04 ADIIS/DIIS
@DF-RKS iter 7: -2703.65530524852784 -3.77582e-02 4.40005e-04 ADIIS/DIIS
@DF-RKS iter 8: -2703.67895689935358 -2.36517e-02 1.44468e-04 ADIIS/DIIS
@DF-RKS iter 9: -2703.68082439975706 -1.86750e-03 6.79192e-05 DIIS
@DF-RKS iter 10: -2703.68133874988462 -5.14350e-04 2.29296e-05 DIIS
@DF-RKS iter 11: -2703.68139254982316 -5.37999e-05 6.47796e-06 DIIS
@DF-RKS iter 12: -2703.68139669271068 -4.14289e-06 2.64778e-06 DIIS
@DF-RKS iter 13: -2703.68139761512521 -9.22415e-07 8.51125e-07 DIIS
@DF-RKS iter 14: -2703.68139796385185 -3.48727e-07 3.47718e-07 DIIS
@DF-RKS iter 15: -2703.68139828969697 -3.25845e-07 1.90464e-07 DIIS
@DF-RKS iter 16: -2703.68139861634108 -3.26644e-07 1.94286e-07 DIIS
@DF-RKS iter 17: -2703.68139889563327 -2.79292e-07 1.96785e-07 DIIS
@DF-RKS iter 18: -2703.68139877455314 1.21080e-07 1.90261e-07 DIIS
@DF-RKS iter 19: -2703.68139805667442 7.17879e-07 1.86609e-07 DIIS
@DF-RKS iter 20: -2703.68139624270498 1.81397e-06 5.33724e-07 DIIS
@DF-RKS iter 21: -2703.68139666859088 -4.25886e-07 4.10104e-07 DIIS
@DF-RKS iter 22: -2703.68139535890396 1.30969e-06 1.13202e-06 DIIS
@DF-RKS iter 23: -2703.68139544271571 -8.38118e-08 1.02351e-06 DIIS
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PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176200}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Tuesday, 08 October 2024 08:27AM
Process ID: 708
Host: openff-qca-qm-jw-phos-dc7495cbc-5n9vh
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.050825635295109, -8.258308402695352, -2.1622576870939088, -6.206070006504037,
-7.896379197255825, -0.3548236333786192, -5.475484642489764, -9.907764352832306,
1.0178341620372637, -3.6858587706892303, -9.454469014632934, 2.802387440511789,
-2.4945874424333265, -7.316915189577067, 3.373527503033155, -3.2239717455200383,
-5.3407890091372465, 1.9313858132187272, -5.1294358087145575, -5.514246497446861,
0.070663171037663, -5.566992962811328, -3.194876208384647, -1.035171691948215,
-3.9459267774276223, -1.6817717900256048, 0.13607286151050466, -2.4721346872801777,
-2.853702208935427, 1.9503528102034609, -0.5433589595878907, -1.6465491706416155,
3.6299349539784673, -0.13527183315749763, -3.0380539557868813, 5.099891756496334,
1.9462989909012947, -0.9552878870878209, 2.298426995246474, 3.4648821730577897,
-3.1616724327399943, 1.987590295838701, 1.5683435593318853, -0.07273832059904602,
0.4591049168780249, 2.900629046199056, 1.0532077136692504, 4.199158565164189,
3.550052685350055, -0.23742681320365466, 6.370388203678597, 5.670798755978656,
1.1567728156481323, 8.685791328695835, 5.8595927818432445, -1.037158187270225,
10.576359819902112, 4.200870750811131, 3.5008490101571343, 9.583856117086997,
8.053998767134301, 1.6770798728297391, 7.100543485046939, 4.430749531604727,
2.229656837969245, 3.414603365814036, 0.4363924825209209, 2.628581732270698,
4.466528079832092, -0.5771814983038334, 4.318113029229328, 2.30381595936577,
1.0187324549988686, 6.338603826809012, 1.5653573775501908, -0.27659870351329796,
8.52405160446145, -0.3750506067406964, -0.8123656076852964, 6.584829797565257,
-2.810353254318222, -1.9589291393798125, 6.464789657951063, -5.705995859928476,
-1.1545363588435074, 3.3921122615095265, -6.202395997141894, 1.458932167594789,
2.833224358175032, -6.009996368926693, -0.4168676912879845, 8.069098554938561,
-7.494395083004342, -4.800061085575642, 6.485218462967267, -5.771897788259361,
1.8005766339818308, 10.36250808117788, -0.9709677729891811, -2.7718655941985073,
9.368650999851127, 0.7126730579341749, 0.5024497200881977, 3.5777604368403972,
6.298305871314372, -1.5503615232763674, 0.600331834372644, 4.622077944466363,
-8.447138624150947, -10.049769595668467, -2.6781340978511725, -8.265552402871302,
-6.835222514029779, -3.417063344653008, -3.1553872752112686, -11.104966221335852,
3.9198415632914623, -3.7243869439411577, 0.3103707882676552, -0.26376621133203276,
5.180639360121737, -2.6196354866809033, 2.3401217582527183, -2.4092322115067883,
5.051104010419903, 2.9549600959595597, -0.9872125923470109, 3.1573291923365687,
0.6381311577277176, 1.6890763388907102, 0.791305307335379, -6.323684868077711,
2.1948319291493372, 3.3074894564909427, -4.128976766577871, 2.5646664989944,
3.8861279656509438, -7.423851678697529],
'id': 122268031,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpg672rcwc_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-5n9vh
*** at Tue Oct 8 08:27:53 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.050825635295 -8.258308402695 -2.162257687094 14.003074004430
C -6.206070006504 -7.896379197256 -0.354823633379 12.000000000000
N -5.475484642490 -9.907764352832 1.017834162037 14.003074004430
C -3.685858770689 -9.454469014633 2.802387440512 12.000000000000
N -2.494587442433 -7.316915189577 3.373527503033 14.003074004430
C -3.223971745520 -5.340789009137 1.931385813219 12.000000000000
C -5.129435808715 -5.514246497447 0.070663171038 12.000000000000
N -5.566992962811 -3.194876208385 -1.035171691948 14.003074004430
C -3.945926777428 -1.681771790026 0.136072861511 12.000000000000
N -2.472134687280 -2.853702208935 1.950352810203 14.003074004430
C -0.543358959588 -1.646549170642 3.629934953978 12.000000000000
H -0.135271833157 -3.038053955787 5.099891756496 1.007825032230
C 1.946298990901 -0.955287887088 2.298426995246 12.000000000000
O 3.464882173058 -3.161672432740 1.987590295839 15.994914619570
H 1.568343559332 -0.072738320599 0.459104916878 1.007825032230
C 2.900629046199 1.053207713669 4.199158565164 12.000000000000
O 3.550052685350 -0.237426813204 6.370388203679 15.994914619570
P 5.670798755979 1.156772815648 8.685791328696 30.973761998420
O 5.859592781843 -1.037158187270 10.576359819902 15.994914619570
O 4.200870750811 3.500849010157 9.583856117087 15.994914619570
O 8.053998767134 1.677079872830 7.100543485047 15.994914619570
H 4.430749531605 2.229656837969 3.414603365814 1.007825032230
C 0.436392482521 2.628581732271 4.466528079832 12.000000000000
C -0.577181498304 4.318113029229 2.303815959366 12.000000000000
O 1.018732454999 6.338603826809 1.565357377550 15.994914619570
P -0.276598703513 8.524051604461 -0.375050606741 30.973761998420
O -0.812365607685 6.584829797565 -2.810353254318 15.994914619570
P -1.958929139380 6.464789657951 -5.705995859928 30.973761998420
O -1.154536358844 3.392112261510 -6.202395997142 15.994914619570
C 1.458932167595 2.833224358175 -6.009996368927 12.000000000000
O -0.416867691288 8.069098554939 -7.494395083004 15.994914619570
O -4.800061085576 6.485218462967 -5.771897788259 15.994914619570
O 1.800576633982 10.362508081178 -0.970967772989 15.994914619570
O -2.771865594199 9.368650999851 0.712673057934 15.994914619570
H 0.502449720088 3.577760436840 6.298305871314 1.007825032230
O -1.550361523276 0.600331834373 4.622077944466 15.994914619570
H -8.447138624151 -10.049769595668 -2.678134097851 1.007825032230
H -8.265552402871 -6.835222514030 -3.417063344653 1.007825032230
H -3.155387275211 -11.104966221336 3.919841563291 1.007825032230
H -3.724386943941 0.310370788268 -0.263766211332 1.007825032230
H 5.180639360122 -2.619635486681 2.340121758253 1.007825032230
H -2.409232211507 5.051104010420 2.954960095960 1.007825032230
H -0.987212592347 3.157329192337 0.638131157728 1.007825032230
H 1.689076338891 0.791305307335 -6.323684868078 1.007825032230
H 2.194831929149 3.307489456491 -4.128976766578 1.007825032230
H 2.564666498994 3.886127965651 -7.423851678698 1.007825032230
Running in c1 symmetry.
Rotational constants: A =
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 235 | 47 | 0 | 36 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20347 | 92 | 6 | 127 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 56
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175781, 137175785, 137175790, 137175793, 137175794, 137175795, 137175796,
137175800, 137175808, 137175821, 137175826, 137175827, 137175830, 137175832,
137175839, 137176017, 137176019, 137176020, 137176023, 137176028, 137176030,
137176038, 137176039, 137176040, 137176060, 137176062, 137176066, 137176067,
137176070, 137176071, 137176074, 137176082, 137176084, 137176092, 137176099,
137176100, 137176102, 137176112, 137176114, 137176121, 137176122, 137176123,
137176125, 137176126, 137176130, 137176134, 137176138, 137176143, 137176144,
137176145, 137176148, 137176149, 137176150, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175495, 137175673, 137190303, 137230744, 137589884, 137706489, 137868191,
138112638, 138121478, 138252264, 138261902, 138306029, 138329292, 138334340,
138334756, 138495987, 138514648, 138526455}
-------------------------------------
-------------------------------------
count : 17
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176120, 137176128}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 09 October 2024 12:26AM
Process ID: 378
Host: openff-qca-qm-jw-phos-dc7495cbc-8wwhq
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.647901611712005, -9.062854272951558, -0.1831149048669723, -6.239177394474763,
-8.621588269030592, 0.6701383856690026, -4.4699267464745, -10.458413844629574,
0.553104441661138, -2.124795106330209, -9.879642861627916, 1.4069004386913433,
-1.2847489040029592, -7.717819310564443, 2.391929744498051, -3.104114238566335,
-5.922878038002079, 2.496575639454342, -5.604361854067147, -6.23959398679005,
1.6481951968399402, -6.993813955809245, -4.065254681270725, 1.9702584968972106,
-5.3860040556436894, -2.4486850609272683, 3.0167327394498495, -3.0073051118144134,
-3.499695525489338, 3.4117604379926467, -0.7219358884012019, -2.1783446320491193,
4.399187928928126, 0.30319089800797444, -3.544492339200045, 5.568467594553038,
1.0071082958150581, -1.1976308801972755, 2.2880988711437436, 2.7206031773951738,
-3.032234123512218, 1.3219821293338097, -0.2262850018002264, -0.5052729114500347,
0.7579003639445658, 2.284952015279915, 1.052130912086761, 3.657410240378512,
4.106663836378068, 0.12656070552038903, 5.320589345699714, 6.952962371920647,
2.06029020224099, 5.731576854638603, 8.70402108025648, 0.13920033333500179,
7.023409983347185, 6.005083010183584, 4.253775569700721, 7.388945180542971,
7.606504226977862, 2.7843331230971207, 2.9816818682825788, 3.1258341559700473,
2.3924070680777763, 2.3109883528198667, -0.05207676285711557, 2.154495834640319,
5.054971069252951, -1.7405288512745083, 3.918259242509656, 3.4990785841987004,
-3.8963016668228336, 4.674341272263438, 4.945380029392816, -6.2531021762172525,
6.135544943560578, 3.40881929826743, -8.328937264782425, 3.7297169907096603,
3.5456801128675233, -11.420479536326532, 3.3676494397005534, 3.9081241392772084,
-11.307130596556812, 0.23352967495796945, 4.5017776434272125, -10.426309029955119,
-0.43682410926944326, 6.940012062807046, -12.785943562743745, 3.607079126999194,
1.419896686389096, -12.411029493871135, 4.635637009627029, 6.268033230148619,
-5.454048335401729, 6.452017273270837, 0.6857928132078037, -7.126786161789797,
8.320055033036342, 4.989891374533518, 0.5827148914598005, 3.035325636095447,
6.804020122783391, -1.5678096592354893, -0.08663309249499948, 5.764597747245641,
-9.134480074681534, -10.868861577899223, -0.5358974220827136, -9.970140366502186,
-7.716378507351309, 0.11990752062077194, -0.7433524865438742, -11.405214665090902,
1.2698186193427337, -5.8293262691299, -0.512651236561168, 3.5253212628695527,
1.8230060678501063, -4.630767400655742, 1.2335466311808452, -2.3563216786545085,
2.9841553515847052, 1.7523021851746967, -0.6263614725819401, 5.578767303355954,
2.9556730427293116, -10.464434656352179, -2.5106860201123036, 7.062347066846875,
-11.622611655439323, 0.3959411283285695, 8.42173266033154, -8.481309664303778,
0.21277566686136395, 7.271043223016632],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp46mrn007_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-8wwhq
*** at Wed Oct 9 00:26:15 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.647901611712 -9.062854272952 -0.183114904867 14.003074004430
C -6.239177394475 -8.621588269031 0.670138385669 12.000000000000
N -4.469926746475 -10.458413844630 0.553104441661 14.003074004430
C -2.124795106330 -9.879642861628 1.406900438691 12.000000000000
N -1.284748904003 -7.717819310564 2.391929744498 14.003074004430
C -3.104114238566 -5.922878038002 2.496575639454 12.000000000000
C -5.604361854067 -6.239593986790 1.648195196840 12.000000000000
N -6.993813955809 -4.065254681271 1.970258496897 14.003074004430
C -5.386004055644 -2.448685060927 3.016732739450 12.000000000000
N -3.007305111814 -3.499695525489 3.411760437993 14.003074004430
C -0.721935888401 -2.178344632049 4.399187928928 12.000000000000
H 0.303190898008 -3.544492339200 5.568467594553 1.007825032230
C 1.007108295815 -1.197630880197 2.288098871144 12.000000000000
O 2.720603177395 -3.032234123512 1.321982129334 15.994914619570
H -0.226285001800 -0.505272911450 0.757900363945 1.007825032230
C 2.284952015280 1.052130912087 3.657410240379 12.000000000000
O 4.106663836378 0.126560705520 5.320589345700 15.994914619570
P 6.952962371921 2.060290202241 5.731576854639 30.973761998420
O 8.704021080256 0.139200333335 7.023409983347 15.994914619570
O 6.005083010184 4.253775569701 7.388945180543 15.994914619570
O 7.606504226978 2.784333123097 2.981681868283 15.994914619570
H 3.125834155970 2.392407068078 2.310988352820 1.007825032230
C -0.052076762857 2.154495834640 5.054971069253 12.000000000000
C -1.740528851275 3.918259242510 3.499078584199 12.000000000000
O -3.896301666823 4.674341272263 4.945380029393 15.994914619570
P -6.253102176217 6.135544943561 3.408819298267 30.973761998420
O -8.328937264782 3.729716990710 3.545680112868 15.994914619570
P -11.420479536327 3.367649439701 3.908124139277 30.973761998420
O -11.307130596557 0.233529674958 4.501777643427 15.994914619570
C -10.426309029955 -0.436824109269 6.940012062807 12.000000000000
O -12.785943562744 3.607079126999 1.419896686389 15.994914619570
O -12.411029493871 4.635637009627 6.268033230149 15.994914619570
O -5.454048335402 6.452017273271 0.685792813208 15.994914619570
O -7.126786161790 8.320055033036 4.989891374534 15.994914619570
H 0.582714891460 3.035325636095 6.804020122783 1.007825032230
O -1.567809659235 -0.086633092495 5.764597747246 15.994914619570
H -9.134480074682 -10.868861577899 -0.535897422083 1.007825032230
H -9.970140366502 -7.716378507351 0.119907520621 1.007825032230
H -0.743352486544 -11.405214665091 1.269818619343 1.007825032230
H -5.829326269130 -0.512651236561 3.525321262870 1.007825032230
H 1.823006067850 -4.630767400656 1.233546631181 1.007825032230
H -2.356321678655 2.984155351585 1.752302185175 1.007825032230
H -0.626361472582 5.578767303356 2.955673042729 1.007825032230
H -10.464434656352 -2.510686020112 7.062347066847 1.007825032230
H -11.622611655439 0.395941128329 8.421732660332 1.007825032230
H -8.481309664304 0.212775666861 7.271043223017 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00293 B = 0.00181 C = 0.00150 [cm^-1]
Rotational constants: A = 87.92224 B = 54.30464 C = 45.03829 [MHz]
Nuclear repulsion = 4155.388847203082150
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 937826
Total Blocks = 6560
Max Points = 256
Max Functions = 317
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.477 GiB; user supplied 18.538 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 18982
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 33.8812
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.462 [GiB].
Minimum eigenvalue in the overlap matrix is 8.6958545747E-04.
Reciprocal condition number of the overlap matrix is 1.2292592063E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2702.94357918434298 -2.70294e+03 0.00000e+00
@DF-RKS iter 1: -2701.21629785340792 1.72728e+00 4.76664e-03 DIIS/ADIIS
@DF-RKS iter 2: -2683.95696561619025 1.72593e+01 9.01616e-03 DIIS/ADIIS
@DF-RKS iter 3: -2658.55691468682335 2.54001e+01 1.11136e-02 DIIS/ADIIS
@DF-RKS iter 4: -2703.22626292800487 -4.46693e+01 1.90465e-03 DIIS/ADIIS
@DF-RKS iter 5: -2703.51087096241827 -2.84608e-01 1.07381e-03 DIIS/ADIIS
@DF-RKS iter 6: -2703.61754576554540 -1.06675e-01 6.43496e-04 DIIS/ADIIS
@DF-RKS iter 7: -2703.65530432335345 -3.77586e-02 4.39982e-04 DIIS/ADIIS
@DF-RKS iter 8: -2703.67895347856120 -2.36492e-02 1.44462e-04 DIIS/ADIIS
@DF-RKS iter 9: -2703.68082083841227 -1.86736e-03 6.79159e-05 DIIS
@DF-RKS iter 10: -2703.68133512396207 -5.14286e-04 2.29294e-05 DIIS
@DF-RKS iter 11: -2703.68138892280058 -5.37988e-05 6.47799e-06 DIIS
@DF-RKS iter 12: -2703.68139306479816 -4.14200e-06 2.64754e-06 DIIS
@DF-RKS iter 13: -2703.68139398591347 -9.21115e-07 8.51078e-07 DIIS
@DF-RKS iter 14: -2703.68139433304941 -3.47136e-07 3.47426e-07 DIIS
@DF-RKS iter 15: -2703.68139465687591 -3.23826e-07 1.89847e-07 DIIS
@DF-RKS iter 16: -2703.68139498142637 -3.24550e-07 1.93428e-07 DIIS
@DF-RKS iter 17: -2703.68139526000823 -2.78582e-07 1.95834e-07 DIIS
@DF-RKS iter 18: -2703.68139515827033 1.01738e-07 1.89979e-07 DIIS
@DF-RKS iter 19: -2703.68139444754843 7.10722e-07 1.84399e-07 DIIS
@DF-RKS iter 20: -2703.68139271841437 1.72913e-06 4.93857e-07 DIIS
@DF-RKS iter 21: -2703.68139292478008 -2.06366e-07 4.33880e-07 DIIS
@DF-RKS iter 22: -2703.68139174063617 1.18414e-06 1.12010e-06 DIIS
@DF-RKS iter 23: -2703.68139184378242 -1.03146e-07 1.00479e-06 DIIS
@DF-RKS iter 24: -2703.68139219450086 -3.50718e-07 6.44695e-07 DIIS
@DF-RKS iter 25: -2703.68139069252220 1.50198e-06 1.63781e-06 DIIS
@DF-RKS iter 26: -2703.68139136915079 -6.76629e-07 2.91078e-07 DIIS
@DF-RKS iter 27: -2703.68139070410325 6.65048e-07 5.05588e-07 DIIS
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PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176200}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 09 October 2024 04:03AM
Process ID: 228
Host: openff-qca-qm-jw-phos-dc7495cbc-8wwhq
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.024086307538509, -8.29231074803741, -2.1736576714852576, -6.194780846495184,
-7.919776542293578, -0.35171897804028235, -5.485695177422979, -9.91726663730897,
1.052140524485207, -3.7136761481220986, -9.45012613073773, 2.8508376741635035,
-2.521644192376128, -7.310521662035682, 3.4116058370511895, -3.228564173930866,
-5.349168730819062, 1.9391134711819304, -5.112075251782018, -5.537484140951583,
0.0568222093655001, -5.524934501887448, -3.2300281588104505, -1.0840266342858582,
-3.911613552325648, -1.7091116950708674, 0.08801506414077986, -2.4668468655972755,
-2.8652453953195973, 1.9349163839966947, -0.5577830043730603, -1.6393274578533779,
3.612013619923147, -0.13272358761002026, -2.9992433250678854, 5.10708563907405,
1.9427207699785194, -0.9579275869820618, 2.2935144546100266, 3.4594853471401095,
-3.168810538998087, 2.0026033549945064, 1.5851710368779484, -0.0784770495532485,
0.44881281964517994, 2.886896478852231, 1.0485841228278316, 4.20251039409873,
3.5162494413978105, -0.24597597423431983, 6.3787528069571255, 5.642585604646973,
1.1297233244803828, 8.699717342248771, 5.796911272440003, -1.0630771748403307,
10.594569879665698, 4.19597540749194, 3.492889320884712, 9.585057388793333,
8.036776544819784, 1.6172671346362446, 7.120442934797942, 4.430878048507754,
2.218055862811948, 3.4353763075462624, 0.42651305582789656, 2.6324767495229446,
4.452604230231209, -0.5500333014900657, 4.3388071057830855, 2.2852765719828834,
1.074249147694798, 6.345906512155367, 1.5685722417046177, -0.16881466093915734,
8.550445531627602, -0.3831524915148849, -0.7448257373668337, 6.619328423428109,
-2.8163648039840674, -1.9831582545093864, 6.498755233056572, -5.672858046807881,
-1.1756218358929138, 3.4327186992803274, -6.203359557966024, 1.4426971811408853,
2.880475179125727, -6.069367543742465, -0.5063939702796671, 8.116670296731783,
-7.503978821038574, -4.8249686973889725, 6.499436090271, -5.650635954543836,
1.9528374397617438, 10.337160821259356, -0.9830203205607232, -2.6443593344933216,
9.459813774346845, 0.6947713062859239, 0.47494207572995284, 3.5727620422865223,
6.289189799158386, -1.5796168933049524, 0.620749230895885, 4.558794790175784,
-8.406801861654014, -10.091845185978016, -2.6714749600045056, -8.217598085755814,
-6.886423985712792, -3.451253837124676, -3.2008566806765155, -11.089617860630801,
3.992296000873181, -3.672463917818813, 0.2769899064068578, -0.3353076819924777,
5.1710629514745055, -2.633776828157555, 2.385240224277756, -2.381580156374408,
5.087218820857027, 2.920540466616998, -0.9549602899762003, 3.1847420518249034,
0.6127263139568131, 1.673744191386461, 0.8432327450809155, -6.411879783436025,
2.214699661925644, 3.336222291256873, -4.198478939715315, 2.516140297501914,
3.9533646435405214, -7.493267436930736],
'id': 122268031,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpsb6_2kjf_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-8wwhq
*** at Wed Oct 9 04:03:33 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.024086307539 -8.292310748037 -2.173657671485 14.003074004430
C -6.194780846495 -7.919776542294 -0.351718978040 12.000000000000
N -5.485695177423 -9.917266637309 1.052140524485 14.003074004430
C -3.713676148122 -9.450126130738 2.850837674164 12.000000000000
N -2.521644192376 -7.310521662036 3.411605837051 14.003074004430
C -3.228564173931 -5.349168730819 1.939113471182 12.000000000000
C -5.112075251782 -5.537484140952 0.056822209366 12.000000000000
N -5.524934501887 -3.230028158810 -1.084026634286 14.003074004430
C -3.911613552326 -1.709111695071 0.088015064141 12.000000000000
N -2.466846865597 -2.865245395320 1.934916383997 14.003074004430
C -0.557783004373 -1.639327457853 3.612013619923 12.000000000000
H -0.132723587610 -2.999243325068 5.107085639074 1.007825032230
C 1.942720769979 -0.957927586982 2.293514454610 12.000000000000
O 3.459485347140 -3.168810538998 2.002603354995 15.994914619570
H 1.585171036878 -0.078477049553 0.448812819645 1.007825032230
C 2.886896478852 1.048584122828 4.202510394099 12.000000000000
O 3.516249441398 -0.245975974234 6.378752806957 15.994914619570
P 5.642585604647 1.129723324480 8.699717342249 30.973761998420
O 5.796911272440 -1.063077174840 10.594569879666 15.994914619570
O 4.195975407492 3.492889320885 9.585057388793 15.994914619570
O 8.036776544820 1.617267134636 7.120442934798 15.994914619570
H 4.430878048508 2.218055862812 3.435376307546 1.007825032230
C 0.426513055828 2.632476749523 4.452604230231 12.000000000000
C -0.550033301490 4.338807105783 2.285276571983 12.000000000000
O 1.074249147695 6.345906512155 1.568572241705 15.994914619570
P -0.168814660939 8.550445531628 -0.383152491515 30.973761998420
O -0.744825737367 6.619328423428 -2.816364803984 15.994914619570
P -1.983158254509 6.498755233057 -5.672858046808 30.973761998420
O -1.175621835893 3.432718699280 -6.203359557966 15.994914619570
C 1.442697181141 2.880475179126 -6.069367543742 12.000000000000
O -0.506393970280 8.116670296732 -7.503978821039 15.994914619570
O -4.824968697389 6.499436090271 -5.650635954544 15.994914619570
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 236 | 40 | 0 | 42 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20373 | 90 | 0 | 131 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 61
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175781, 137175783, 137175785, 137175788, 137175790, 137175793, 137175794,
137175795, 137175796, 137175800, 137175808, 137175821, 137175823, 137175826,
137175827, 137175829, 137175830, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176023, 137176024, 137176027, 137176028, 137176030,
137176038, 137176039, 137176040, 137176060, 137176062, 137176066, 137176067,
137176070, 137176071, 137176074, 137176082, 137176084, 137176092, 137176099,
137176100, 137176102, 137176108, 137176112, 137176114, 137176126, 137176130,
137176134, 137176138, 137176143, 137176144, 137176145, 137176147, 137176148,
137176149, 137176150, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 20
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175495, 137175673, 137190303, 137230744, 137589884, 137706489, 137868191,
138121478, 138136308, 138261902, 138306029, 138306030, 138329292, 138334340,
138334756, 138430410, 138486731, 138495987, 138514648, 138528271}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 09 October 2024 09:30PM
Process ID: 618
Host: openff-qca-qm-jw-phos-dc7495cbc-8pn5x
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.04988031471861, -8.258332975658567, -2.162972317506641, -6.205558017941659,
-7.896374987635239, -0.3550624748874256, -5.475552126119662, -9.907533966319685,
1.0182411779519418, -3.686398360175734, -9.454031436921161, 2.8032061804235786,
-2.4950353135717833, -7.316528612710318, 3.3743019186806413, -3.223794724656134,
-5.340636045306524, 1.9315351268868355, -5.12872444244299, -5.5143021509290335,
0.0702650230469332, -5.565597798938764, -3.195152813791065, -1.0362872071572093,
-3.9447174664398297, -1.682022371301056, 0.13516490280887367, -2.4715966319640557,
-2.853663364852912, 1.9501764333053928, -0.5431586632284582, -1.6464404127951793,
3.630079765050861, -0.13541062490867203, -3.0378110765215136, 5.1002288494823285,
1.9468017232218364, -0.9554935394585427, 2.298969305302028, 3.465335546399435,
-3.161982146063652, 1.9885615296421189, 1.5692374426415963, -0.07305632761105031,
0.4595190432469807, 2.9009082192437936, 1.0531075556741019, 4.199689705216507,
3.549921104516662, -0.23736873184603766, 6.371127000879234, 5.670524657165261,
1.1571084505238622, 8.686528734159898, 5.859228209613261, -1.0365467747797474,
10.577406832204652, 4.200589932330921, 3.501325754814686, 9.584180844682237,
8.05379768962598, 1.6771716151182496, 7.101327084083387, 4.431287876808756, 2.22937154168656,
3.415376837377788, 0.43669987738159366, 2.628690791564444, 4.466439406187605,
-0.5763883163877196, 4.3179675976821414, 2.3033394162403544, 1.0199446807775763,
6.338102325340916, 1.5648195802263687, -0.275129799620026, 8.524233638204274,
-0.37496678155935015, -0.8122354889540327, 6.5852900984702485, -2.810186712230582,
-1.9596009370527567, 6.465610643207551, -5.705513265600592, -1.1561720662604116,
3.3927148167733274, -6.202109239287997, 1.4571827209731563, 2.833139230842667,
-6.010320635472247, -0.417608319314583, 8.069459839797874, -7.494382825539195,
-4.800738390555349, 6.48675828501586, -5.770647734781638, 1.8025894753795904,
10.361929253333019, -0.9713257279929708, -2.769789523765155, 9.3696302584806,
0.7135092109021385, 0.5024790920057741, 3.578170405727573, 6.298055611353292,
-1.550205394947508, 0.6005719056675142, 4.621869818455949, -8.446129730207616,
-10.04980221984341, -2.6788818766825577, -8.263814258561473, -6.83545803667689,
-3.4181458637941917, -3.1564316645398587, -11.104356390527466, 3.921144197199755,
-3.7228423949004643, 0.3099984885318922, -0.26506928976663763, 5.180888237070144,
-2.62029590376102, 2.3426163040124184, -2.4084705052834487, 5.051248112581028,
2.954046718572392, -0.9862635372756933, 3.1569781388730624, 0.6377564885877011,
1.6866947819408216, 0.7911580879038429, -6.3240558947174685, 2.1936493386068543,
3.307217618951088, -4.129480964778315, 2.5628653101571928, 3.885732737764653,
-7.424445622505712],
'id': 122268031,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpcnkc5gmt_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-8pn5x
*** at Wed Oct 9 21:30:11 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.049880314719 -8.258332975659 -2.162972317507 14.003074004430
C -6.205558017942 -7.896374987635 -0.355062474887 12.000000000000
N -5.475552126120 -9.907533966320 1.018241177952 14.003074004430
C -3.686398360176 -9.454031436921 2.803206180424 12.000000000000
N -2.495035313572 -7.316528612710 3.374301918681 14.003074004430
C -3.223794724656 -5.340636045307 1.931535126887 12.000000000000
C -5.128724442443 -5.514302150929 0.070265023047 12.000000000000
N -5.565597798939 -3.195152813791 -1.036287207157 14.003074004430
C -3.944717466440 -1.682022371301 0.135164902809 12.000000000000
N -2.471596631964 -2.853663364853 1.950176433305 14.003074004430
C -0.543158663228 -1.646440412795 3.630079765051 12.000000000000
H -0.135410624909 -3.037811076522 5.100228849482 1.007825032230
C 1.946801723222 -0.955493539459 2.298969305302 12.000000000000
O 3.465335546399 -3.161982146064 1.988561529642 15.994914619570
H 1.569237442642 -0.073056327611 0.459519043247 1.007825032230
C 2.900908219244 1.053107555674 4.199689705217 12.000000000000
O 3.549921104517 -0.237368731846 6.371127000879 15.994914619570
P 5.670524657165 1.157108450524 8.686528734160 30.973761998420
O 5.859228209613 -1.036546774780 10.577406832205 15.994914619570
O 4.200589932331 3.501325754815 9.584180844682 15.994914619570
O 8.053797689626 1.677171615118 7.101327084083 15.994914619570
H 4.431287876809 2.229371541687 3.415376837378 1.007825032230
C 0.436699877382 2.628690791564 4.466439406188 12.000000000000
C -0.576388316388 4.317967597682 2.303339416240 12.000000000000
O 1.019944680778 6.338102325341 1.564819580226 15.994914619570
P -0.275129799620 8.524233638204 -0.374966781559 30.973761998420
O -0.812235488954 6.585290098470 -2.810186712231 15.994914619570
P -1.959600937053 6.465610643208 -5.705513265601 30.973761998420
O -1.156172066260 3.392714816773 -6.202109239288 15.994914619570
C 1.457182720973 2.833139230843 -6.010320635472 12.000000000000
O -0.417608319315 8.069459839798 -7.494382825539 15.994914619570
O -4.800738390555 6.486758285016 -5.770647734782 15.994914619570
O 1.802589475380 10.361929253333 -0.971325727993 15.994914619570
O -2.769789523765 9.369630258481 0.713509210902 15.994914619570
H 0.502479092006 3.578170405728 6.298055611353 1.007825032230
O -1.550205394948 0.600571905668 4.621869818456 15.994914619570
H -8.446129730208 -10.049802219843 -2.678881876683 1.007825032230
H -8.263814258561 -6.835458036677 -3.418145863794 1.007825032230
H -3.156431664540 -11.104356390527 3.921144197200 1.007825032230
H -3.722842394900 0.309998488532 -0.265069289767 1.007825032230
H 5.180888237070 -2.620295903761 2.342616304012 1.007825032230
H -2.408470505283 5.051248112581 2.954046718572 1.007825032230
H -0.986263537276 3.156978138873 0.637756488588 1.007825032230
H 1.686694781941 0.791158087904 -6.324055894717 1.007825032230
H 2.193649338607 3.307217618951 -4.129480964778 1.007825032230
H 2.562865310157 3.885732737765 -7.424445622506 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00326 B = 0.00279 C = 0.00174 [cm^-1]
Rotational constants: A = 97.79825 B = 83.77269 C = 52.23028 [MHz]
Nuclear repulsion = 4103.405377664628759
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 939239
Total Blocks = 6531
Max Points = 256
Max Functions = 332
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.398 GiB; user supplied 18.672 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 19119
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 35.4466
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.328 [GiB].
Minimum eigenvalue in the overlap matrix is 9.2195702089E-04.
Reciprocal condition number of the overlap matrix is 1.2939638004E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2702.91155225068997 -2.70291e+03 0.00000e+00
@DF-RKS iter 1: -2701.21573614235967 1.69582e+00 4.76629e-03 DIIS/ADIIS
@DF-RKS iter 2: -2683.93999204631382 1.72757e+01 8.91950e-03 DIIS/ADIIS
@DF-RKS iter 3: -2659.22244592699508 2.47175e+01 1.14136e-02 DIIS/ADIIS
@DF-RKS iter 4: -2700.53259979822542 -4.13102e+01 3.27850e-03 DIIS/ADIIS
@DF-RKS iter 5: -2703.51423539800044 -2.98164e+00 1.10710e-03 DIIS/ADIIS
@DF-RKS iter 6: -2703.59140889582159 -7.71735e-02 8.20824e-04 DIIS/ADIIS
@DF-RKS iter 7: -2703.65708375713530 -6.56749e-02 3.97405e-04 DIIS/ADIIS
@DF-RKS iter 8: -2703.66854698664611 -1.14632e-02 2.69775e-04 DIIS/ADIIS
@DF-RKS iter 9: -2703.67636967197177 -7.82269e-03 1.68137e-04 DIIS/ADIIS
@DF-RKS iter 10: -2703.68005040870594 -3.68074e-03 6.03710e-05 DIIS
@DF-RKS iter 11: -2703.68044123806294 -3.90829e-04 1.47892e-05 DIIS
@DF-RKS iter 12: -2703.68046048034421 -1.92423e-05 8.92751e-06 DIIS
@DF-RKS iter 13: -2703.68046882903036 -8.34869e-06 1.49537e-06 DIIS
@DF-RKS iter 14: -2703.68046907686085 -2.47830e-07 7.63691e-07 DIIS
@DF-RKS iter 15: -2703.68046918825530 -1.11394e-07 2.38745e-07 DIIS
@DF-RKS iter 16: -2703.68046924170949 -5.34542e-08 1.60651e-07 DIIS
@DF-RKS iter 17: -2703.68046929059028 -4.88808e-08 6.35341e-08 DIIS
@DF-RKS iter 18: -2703.68046934264339 -5.20531e-08 5.35364e-08 DIIS
@DF-RKS iter 19: -2703.68046940901604 -6.63726e-08 5.63586e-08 DIIS
@DF-RKS iter 20: -2703.68046942371438 -1.46983e-08 5.43805e-08 DIIS
@DF-RKS iter 21: -2703.68046936881865 5.48957e-08 5.19879e-08 DIIS
@DF-RKS iter 22: -2703.68046932810557 4.07131e-08 5.50990e-08 DIIS
@DF-RKS iter 23: -2703.68046911096553 2.17140e-07 7.11638e-08 DIIS
@DF-RKS iter 24: -2703.68046881352939 2.97436e-07 1.58142e-07 DIIS
@DF-RKS iter 25: -2703.68046880343763 1.00918e-08 1.85492e-07 DIIS
@DF-RKS iter 26: -2703.68046863440713 1.69030e-07 2.33008e-07 DIIS
@DF-RKS iter 27: -2703.68046851449162 1.19916e-07 6.68103e-07 DIIS
@DF-RKS iter 28: -2703.68046822578117 2.88710e-07 7.94344e-07 DIIS
@DF-RKS iter 29: -2703.68046807867631 1.47105e-07 4.96849e-07 DIIS
@DF-RKS iter 30: -2703.68046675495407 1.32372e-06 1.54151e-06 DIIS
@DF-RKS iter 31: -2703.68046838918326 -1.63423e-06 2.37565e-07 DIIS
@DF-RKS iter 32: -2703.68046840027364 -1.10904e-08 2.54399e-07 DIIS
@DF-RKS iter 33: -2703.68046845778235 -5.75087e-08 2.51401e-07 DIIS
@DF-RKS iter 34: -2703.68046855873718 -1.00955e-07 2.62953e-07 DIIS
@DF-RKS iter 35: -2703.68046830748563 2.51252e-07 2.42235e-07 DIIS
@DF-RKS iter 36: -2703.68046805347149 2.54014e-07 4.39042e-07 DIIS
@DF-RKS iter 37: -2703.68046825139800 -1.97927e-07 2.90313e-07 DIIS
@DF-RKS iter 38: -2703.68046815539719 9.60008e-08 3.79725e-07 DIIS
@DF-RKS iter 39: -2703.68046833100334 -1.75606e-07 2.88730e-07 DIIS
@DF-RKS iter 40: -2703.68046836210124 -3.10979e-08 3.73194e-07 DIIS
@DF-RKS iter 41: -2703.68046822922042 1.32881e-07 3.72195e-07 DIIS
@DF-RKS iter 42: -2703.68046827903663 -4.98162e-08 3.36459e-07 DIIS
@DF-RKS iter 43: -2703.68046829870809 -1.96715e-08 3.17153e-07 DIIS
@DF-RKS iter 44: -2703.68046830953745 -1.08294e-08 2.84782e-07 DIIS
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@DF-RKS iter 189: -2703.68046909964096 -3.37385e-07 1.36663e-06 DIIS
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@DF-RKS iter 200: -2703.68046751311022 -6.38679e-07 7.10706e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176189}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 09 October 2024 08:56PM
Process ID: 378
Host: openff-qca-qm-jw-phos-dc7495cbc-8pn5x
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-10.707362846359542, -4.691973258269477, -1.9403935438535471, -9.126724171902607,
-2.9873203599909717, -0.7262220257961066, -9.891065149275688, -0.5826531825469619,
-0.4920051849260896, -8.302326333362869, 1.0606120232438436, 0.7008228585556291,
-6.041039746638914, 0.5777681235913305, 1.693255351073595, -5.341567335977643,
-1.8366117846403158, 1.4327371469345846, -6.773042939993338, -3.738487412481628,
0.2394632277962573, -5.503337424290449, -6.034598888172762, 0.2703301842466187,
-3.3629655255332316, -5.477271938540648, 1.4612534521670293, -3.138794238546786,
-3.005717485776541, 2.217809515530369, -0.9608293511787802, -1.89450557067787,
3.577165777509133, -0.1597177634791803, -3.419168755708063, 4.74685315854823,
1.009049314546035, -0.7681004357586695, 1.829848496169529, 2.6640741730215565,
-2.6946056148586357, 0.8987425881845741, 0.08119726691568858, 0.16815212817404096,
0.22378253874022627, 2.2952156424495427, 1.2162070015787056, 3.523816906265523,
4.0072503393771015, -0.1065750794598091, 5.071636576099847, 6.365110529628479,
1.4424690730173346, 6.697783021672242, 7.693320862238474, -0.7970986264661383,
8.005666548442298, 4.958212532717406, 3.270027739252544, 8.449177638812262,
7.892293291550176, 2.6888824113323446, 4.533943321825584, 3.324962125005112,
2.6935818496153083, 2.490653093045001, -0.04538647490117447, 2.220614879157472,
4.992777387450724, -1.40110742722139, 4.396935468625837, 3.6232053908658006,
-3.650059818024201, 5.1606692275307005, 4.925425453708179, -5.513112675439568,
7.274177110175562, 3.539667221678194, -4.178782371046036, 10.067759286202746,
4.03396270784829, -3.5098030869513144, 11.888102218817584, 6.502698424657612,
-2.17567126290922, 14.209432792584037, 4.810495593744365, -0.01875985109390056,
13.531296247195034, 3.3664037432746228, -1.4800377472328663, 10.710069975931162,
8.097836623681635, -5.868142260573879, 13.010026498203947, 7.6364007023958695,
-8.025806720278371, 7.170226027068914, 4.8739369208537475, -5.343358428271291,
6.857096939374399, 0.7060985533316538, 0.4424256892521347, 2.719013178463583,
6.933406036434515, -1.8179693359018672, 0.07633569860042183, 5.105771612651409,
-12.423902774734843, -4.107387828892257, -2.524219902751006, -10.216514835716966,
-6.528095856832427, -2.054912403908371, -8.942052223418626, 3.007426949429115,
0.8690823509148626, -1.8657102847310802, -6.816807021317889, 1.8445771127735513,
3.8772219585397867, -1.8483207228152072, -0.1789511255952993, -1.9871287862601654,
3.6997450638499205, 1.7630148913009371, -0.1272042991036027, 6.012724904199094,
3.3912933785361026, 0.6472725182855952, 15.225945786284818, 2.3611145750146934,
-0.5024165122624012, 12.050167108979853, 1.9994113557807687, 1.4851063556536719,
12.825758703178215, 4.607631430301384],
'id': 122268032,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpm4ca4nxy_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-8pn5x
*** at Wed Oct 9 20:56:42 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -10.707362846360 -4.691973258269 -1.940393543854 14.003074004430
C -9.126724171903 -2.987320359991 -0.726222025796 12.000000000000
N -9.891065149276 -0.582653182547 -0.492005184926 14.003074004430
C -8.302326333363 1.060612023244 0.700822858556 12.000000000000
N -6.041039746639 0.577768123591 1.693255351074 14.003074004430
C -5.341567335978 -1.836611784640 1.432737146935 12.000000000000
C -6.773042939993 -3.738487412482 0.239463227796 12.000000000000
N -5.503337424290 -6.034598888173 0.270330184247 14.003074004430
C -3.362965525533 -5.477271938541 1.461253452167 12.000000000000
N -3.138794238547 -3.005717485777 2.217809515530 14.003074004430
C -0.960829351179 -1.894505570678 3.577165777509 12.000000000000
H -0.159717763479 -3.419168755708 4.746853158548 1.007825032230
C 1.009049314546 -0.768100435759 1.829848496170 12.000000000000
O 2.664074173022 -2.694605614859 0.898742588185 15.994914619570
H 0.081197266916 0.168152128174 0.223782538740 1.007825032230
C 2.295215642450 1.216207001579 3.523816906266 12.000000000000
O 4.007250339377 -0.106575079460 5.071636576100 15.994914619570
P 6.365110529628 1.442469073017 6.697783021672 30.973761998420
O 7.693320862238 -0.797098626466 8.005666548442 15.994914619570
O 4.958212532717 3.270027739253 8.449177638812 15.994914619570
O 7.892293291550 2.688882411332 4.533943321826 15.994914619570
H 3.324962125005 2.693581849615 2.490653093045 1.007825032230
C -0.045386474901 2.220614879157 4.992777387451 12.000000000000
C -1.401107427221 4.396935468626 3.623205390866 12.000000000000
O -3.650059818024 5.160669227531 4.925425453708 15.994914619570
P -5.513112675440 7.274177110176 3.539667221678 30.973761998420
O -4.178782371046 10.067759286203 4.033962707848 15.994914619570
P -3.509803086951 11.888102218818 6.502698424658 30.973761998420
O -2.175671262909 14.209432792584 4.810495593744 15.994914619570
C -0.018759851094 13.531296247195 3.366403743275 12.000000000000
O -1.480037747233 10.710069975931 8.097836623682 15.994914619570
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 237 | 44 | 0 | 37 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20376 | 106 | 0 | 114 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175495, 137190303, 137230744, 137589884, 137868191, 138112638, 138121478,
138136308, 138252264, 138261902, 138306029, 138306030, 138334340, 138334756,
138430410, 138495987, 138514648, 138528271}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 22-23-24 177.24
ids :
{138452036, 137175549}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 10 October 2024 11:42PM
Process ID: 9798
Host: openff-qca-qm-jw-phos-dc7495cbc-2v678
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.050232435134767, -8.258279665823506, -2.1627280938763263, -6.20571938254196,
-7.89636131459134, -0.3550239089577287, -5.47555189174053, -9.90763575627058,
1.0180221350022995, -3.6862105359379562, -9.454251676720352, 2.802839188149474,
-2.4948443608949464, -7.316739132168437, 3.3739517182675325, -3.223760176794504,
-5.340707539852885, 1.9314353114544838, -5.1288939897492805, -5.514290117683012,
0.07037017028025504, -5.56598875345645, -3.1950330327869363, -1.0358884451994486,
-3.945018788813988, -1.6818992521575151, 0.13546185764113813, -2.4716784459045944,
-2.853693906321316, 1.9501968001982204, -0.543143870392215, -1.6465205891337589,
3.6300272063112486, -0.13528711014417538, -3.0379690426313006, 5.100097161315214,
1.9467399802258187, -0.9554120247937958, 2.2988354965244984, 3.465296949771808,
-3.1618609526851347, 1.988262593797608, 1.5690682335886308, -0.07288773259072952,
0.45943737879567065, 2.9008614941161563, 1.053121122423491, 4.199627290204084,
3.550010732956614, -0.23739562303750963, 6.370995743568551, 5.670604351817011,
1.1570512473263768, 8.686472145393271, 5.859342534767411, -1.0367015632331404,
10.577241988061138, 4.2005837354929145, 3.5011873546136534, 9.584217199068968,
8.053870449801455, 1.6772504291735626, 7.101293730971841, 4.4311312974165435,
2.229485963645872, 3.4152310647579927, 0.4366309636602438, 2.628622280369122,
4.466518691258615, -0.5765957377160831, 4.317988445705405, 2.3035203288125015,
1.0196182841733399, 6.33823626883663, 1.5650249785255397, -0.27544582423292346,
8.524210158857517, -0.37497454302071465, -0.812206363155902, 6.5852321352453425,
-2.8102476825911276, -1.9593008258733156, 6.465464185805818, -5.705678256035508,
-1.1556678053074374, 3.3925942481287965, -6.202181082279371, 1.457708758116786,
2.8331557645493515, -6.010229366464417, -0.4172012786133784, 8.0693832619133,
-7.494392363333911, -4.800433655355611, 6.4864697419480475, -5.771096004313464,
1.8021939132899532, 10.362046754442657, -0.9711942864682797, -2.770267554774096,
9.369479532792097, 0.7132399959086143, 0.5024752451593945, 3.57796399056323,
6.298218937859171, -1.5502196912883093, 0.6004253426973177, 4.621915631815308,
-8.44659825729053, -10.04972918991508, -2.6786214941328805, -8.264456459462803,
-6.835302676687388, -3.4177437955231778, -3.156089316124118, -11.104658588621252,
3.920595027511338, -3.723237458863066, 0.31016938265755384, -0.26463096321472723,
5.1809350735769035, -2.6199880361476207, 2.3416281372603587, -2.408673326306437,
5.05116721295863, 2.954369236142602, -0.9865276691863716, 3.157046761884902,
0.6379147922071458, 1.6873528592780949, 0.791177766775066, -6.3239153527842245,
2.1940378122969078, 3.3073021463732086, -4.129345844798603, 2.5634233258808647,
3.885789900959621, -7.424303413807682],
'id': 122268031,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpzj59e4q0_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-2v678
*** at Thu Oct 10 23:42:02 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.050232435135 -8.258279665824 -2.162728093876 14.003074004430
C -6.205719382542 -7.896361314591 -0.355023908958 12.000000000000
N -5.475551891741 -9.907635756271 1.018022135002 14.003074004430
C -3.686210535938 -9.454251676720 2.802839188149 12.000000000000
N -2.494844360895 -7.316739132168 3.373951718268 14.003074004430
C -3.223760176795 -5.340707539853 1.931435311454 12.000000000000
C -5.128893989749 -5.514290117683 0.070370170280 12.000000000000
N -5.565988753456 -3.195033032787 -1.035888445199 14.003074004430
C -3.945018788814 -1.681899252158 0.135461857641 12.000000000000
N -2.471678445905 -2.853693906321 1.950196800198 14.003074004430
C -0.543143870392 -1.646520589134 3.630027206311 12.000000000000
H -0.135287110144 -3.037969042631 5.100097161315 1.007825032230
C 1.946739980226 -0.955412024794 2.298835496524 12.000000000000
O 3.465296949772 -3.161860952685 1.988262593798 15.994914619570
H 1.569068233589 -0.072887732591 0.459437378796 1.007825032230
C 2.900861494116 1.053121122423 4.199627290204 12.000000000000
O 3.550010732957 -0.237395623038 6.370995743569 15.994914619570
P 5.670604351817 1.157051247326 8.686472145393 30.973761998420
O 5.859342534767 -1.036701563233 10.577241988061 15.994914619570
O 4.200583735493 3.501187354614 9.584217199069 15.994914619570
O 8.053870449801 1.677250429174 7.101293730972 15.994914619570
H 4.431131297417 2.229485963646 3.415231064758 1.007825032230
C 0.436630963660 2.628622280369 4.466518691259 12.000000000000
C -0.576595737716 4.317988445705 2.303520328813 12.000000000000
O 1.019618284173 6.338236268837 1.565024978526 15.994914619570
P -0.275445824233 8.524210158858 -0.374974543021 30.973761998420
O -0.812206363156 6.585232135245 -2.810247682591 15.994914619570
P -1.959300825873 6.465464185806 -5.705678256036 30.973761998420
O -1.155667805307 3.392594248129 -6.202181082279 15.994914619570
C 1.457708758117 2.833155764549 -6.010229366464 12.000000000000
O -0.417201278613 8.069383261913 -7.494392363334 15.994914619570
O -4.800433655356 6.486469741948 -5.771096004313 15.994914619570
O 1.802193913290 10.362046754443 -0.971194286468 15.994914619570
O -2.770267554774 9.369479532792 0.713239995909 15.994914619570
H 0.502475245159 3.577963990563 6.298218937859 1.007825032230
O -1.550219691288 0.600425342697 4.621915631815 15.994914619570
H -8.446598257291 -10.049729189915 -2.678621494133 1.007825032230
H -8.264456459463 -6.835302676687 -3.417743795523 1.007825032230
H -3.156089316124 -11.104658588621 3.920595027511 1.007825032230
H -3.723237458863 0.310169382658 -0.264630963215 1.007825032230
H 5.180935073577 -2.619988036148 2.341628137260 1.007825032230
H -2.408673326306 5.051167212959 2.954369236143 1.007825032230
H -0.986527669186 3.157046761885 0.637914792207 1.007825032230
H 1.687352859278 0.791177766775 -6.323915352784 1.007825032230
H 2.194037812297 3.307302146373 -4.129345844799 1.007825032230
H 2.563423325881 3.885789900960 -7.424303413808 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00326 B = 0.00279 C = 0.00174 [cm^-1]
Rotational constants: A = 97.79774 B = 83.77193 C = 52.23057 [MHz]
Nuclear repulsion = 4103.391101550948406
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 939244
Total Blocks = 6531
Max Points = 256
Max Functions = 332
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.398 GiB; user supplied 18.672 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 19119
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 35.4475
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.328 [GiB].
Minimum eigenvalue in the overlap matrix is 9.2198570991E-04.
Reciprocal condition number of the overlap matrix is 1.2940078773E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2702.91138994175708 -2.70291e+03 0.00000e+00
@DF-RKS iter 1: -2701.21571541333742 1.69567e+00 4.76630e-03 ADIIS/DIIS
@DF-RKS iter 2: -2683.93999062555758 1.72757e+01 8.91953e-03 ADIIS/DIIS
@DF-RKS iter 3: -2659.22280977384207 2.47172e+01 1.14135e-02 ADIIS/DIIS
@DF-RKS iter 4: -2700.53260436217670 -4.13098e+01 3.27848e-03 ADIIS/DIIS
@DF-RKS iter 5: -2703.51422865957966 -2.98162e+00 1.10710e-03 ADIIS/DIIS
@DF-RKS iter 6: -2703.59140394993165 -7.71753e-02 8.20809e-04 ADIIS/DIIS
@DF-RKS iter 7: -2703.65707711527330 -6.56732e-02 3.97395e-04 ADIIS/DIIS
@DF-RKS iter 8: -2703.66853959387799 -1.14625e-02 2.69769e-04 ADIIS/DIIS
@DF-RKS iter 9: -2703.67636190721942 -7.82231e-03 1.68135e-04 ADIIS/DIIS
@DF-RKS iter 10: -2703.68004250443846 -3.68060e-03 6.03713e-05 DIIS
@DF-RKS iter 11: -2703.68043334455842 -3.90840e-04 1.47891e-05 DIIS
@DF-RKS iter 12: -2703.68045258652637 -1.92420e-05 8.92755e-06 DIIS
@DF-RKS iter 13: -2703.68046093515477 -8.34863e-06 1.49539e-06 DIIS
@DF-RKS iter 14: -2703.68046118293660 -2.47782e-07 7.63667e-07 DIIS
@DF-RKS iter 15: -2703.68046129427603 -1.11339e-07 2.38710e-07 DIIS
@DF-RKS iter 16: -2703.68046134766837 -5.33923e-08 1.60646e-07 DIIS
@DF-RKS iter 17: -2703.68046139648823 -4.88199e-08 6.35030e-08 DIIS
@DF-RKS iter 18: -2703.68046144847267 -5.19844e-08 5.34998e-08 DIIS
@DF-RKS iter 19: -2703.68046151475983 -6.62872e-08 5.63182e-08 DIIS
@DF-RKS iter 20: -2703.68046152942634 -1.46665e-08 5.43418e-08 DIIS
@DF-RKS iter 21: -2703.68046147466339 5.47629e-08 5.19544e-08 DIIS
@DF-RKS iter 22: -2703.68046143394395 4.07194e-08 5.50586e-08 DIIS
@DF-RKS iter 23: -2703.68046121682073 2.17123e-07 7.11396e-08 DIIS
@DF-RKS iter 24: -2703.68046091977385 2.97047e-07 1.58114e-07 DIIS
@DF-RKS iter 25: -2703.68046090955568 1.02182e-08 1.85564e-07 DIIS
@DF-RKS iter 26: -2703.68046073996857 1.69587e-07 2.33898e-07 DIIS
@DF-RKS iter 27: -2703.68046061632640 1.23642e-07 6.74286e-07 DIIS
@DF-RKS iter 28: -2703.68046033332212 2.83004e-07 7.94435e-07 DIIS
@DF-RKS iter 29: -2703.68046018245332 1.50869e-07 4.99082e-07 DIIS
@DF-RKS iter 30: -2703.68045887218113 1.31027e-06 1.52907e-06 DIIS
@DF-RKS iter 31: -2703.68046050064095 -1.62846e-06 2.34002e-07 DIIS
@DF-RKS iter 32: -2703.68046050992007 -9.27912e-09 2.53012e-07 DIIS
@DF-RKS iter 33: -2703.68046056741377 -5.74937e-08 2.51536e-07 DIIS
@DF-RKS iter 34: -2703.68046066802708 -1.00613e-07 2.64021e-07 DIIS
@DF-RKS iter 35: -2703.68046041832167 2.49705e-07 2.41967e-07 DIIS
@DF-RKS iter 36: -2703.68046016791277 2.50409e-07 4.35467e-07 DIIS
@DF-RKS iter 37: -2703.68046035461111 -1.86698e-07 2.94234e-07 DIIS
@DF-RKS iter 38: -2703.68046026514276 8.94684e-08 3.79367e-07 DIIS
@DF-RKS iter 39: -2703.68046043228060 -1.67138e-07 2.92529e-07 DIIS
@DF-RKS iter 40: -2703.68046046814243 -3.58618e-08 3.76013e-07 DIIS
@DF-RKS iter 41: -2703.68046032997836 1.38164e-07 3.77060e-07 DIIS
@DF-RKS iter 42: -2703.68046038976809 -5.97897e-08 3.36613e-07 DIIS
@DF-RKS iter 43: -2703.68046041512298 -2.53549e-08 3.16722e-07 DIIS
@DF-RKS iter 44: -2703.68046043989716 -2.47742e-08 2.82403e-07 DIIS
@DF-RKS iter 45: -2703.68046052934142 -8.94443e-08 2.81681e-07 DIIS
@DF-RKS iter 46: -2703.68046053010994 -7.68523e-10 2.80771e-07 DIIS
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@DF-RKS iter 189: -2703.68046042950982 9.09927e-08 1.60713e-07 DIIS
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@DF-RKS iter 200: -2703.68046020309885 1.46087e-07 4.16408e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176189}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 10 October 2024 11:21PM
Process ID: 9558
Host: openff-qca-qm-jw-phos-dc7495cbc-2v678
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.275554017151222, -9.74822302510825, 0.5927310031663976, -5.781844652647686,
-9.00758271766053, 0.9509224827002603, -3.925966550649791, -10.584393456110588,
0.1952522173778701, -1.5246606256699797, -9.734988105403126, 0.40457657266028346,
-0.7028739239871119, -7.520152846934819, 1.2998352024714985, -2.604912286704145,
-6.030767105036867, 2.1219529804551307, -5.192056469323911, -6.655447647905558,
2.0010057172093334, -6.657962213382607, -4.735468133475611, 2.9772521505925473,
-5.001093649605374, -2.963975261529811, 3.6195617834286047, -2.5129160367885386,
-3.6759841109774216, 3.171886571949543, -0.15596466336900772, -2.305612809022051,
3.940791820894842, 1.1191797184962655, -3.76449062645248, 4.705941128436303,
1.12352865862001, -0.9301084183167848, 1.7098047555015954, 2.6582127591852935,
-2.5332461545262217, 0.17936705947808038, -0.36073286720948045, -0.10882283199836501,
0.5128656042160882, 2.4487459742175073, 1.2597118912122605, 3.1573675551530997,
4.570769891538519, 0.36586723941615573, 4.383590209949777, 6.982008909844414,
2.619770360523115, 5.220385546991074, 9.16060383903378, 0.8395333678482356,
5.933229177446032, 5.7490348511992995, 4.0714937605008945, 7.415843953513134,
7.317500373803964, 4.140511084493944, 2.76551215622257, 2.862025353186522,
2.8597401946011094, 1.9008932929214373, 0.2818645071224981, 1.9332191205968454,
5.046372985977426, -1.891703057297262, 3.587969202920833, 4.068358543330706,
-3.9264595630619303, 3.529082085338861, 5.833681698994674, -6.577302514094211,
5.142472213303633, 5.262709061411268, -8.093942893365476, 2.856222631681026,
3.665010756174465, -10.924110303177878, 2.77503245375136, 2.340592985478895,
-12.51452932637644, 1.19506969313645, 4.643638797189354, -12.88436415929946,
2.5936173369930406, 6.9246119386637845, -10.8319649818365, 0.9634322684521033,
0.14999279759593356, -12.075573100572027, 5.376663880736675, 2.140040518446682,
-5.973226396459008, 7.3300549409539455, 3.5534588297384517, -7.855822849916033,
5.448587082763864, 7.798015004142404, 1.133035003378572, 2.7239521128982043,
6.749726598833881, -0.7614095004809378, -0.5560584924538731, 5.766647362701507,
-8.0857936736605, -11.6328953087417, 0.8474282799809953, -9.556611022141581,
-8.80367836856386, 1.659862259856132, -0.0691424398760111, -11.027311434165451,
-0.2685206297319237, -5.443555271364806, -1.1019998240140227, 4.356731187673599,
2.0508519916057693, -4.256327770845659, 0.39678265240870175, -2.545310643625448,
2.9578835235768555, 2.2040785959160907, -1.1935229542592138, 5.528346600609649,
3.8352543517563156, -13.856443959821089, 1.327694972801984, 8.272053289126276,
-14.058384846523019, 4.268136229310042, 6.576033521792425, -11.090937471694925,
3.2267340781223908, 7.749971206008704],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpi2xjnkpn_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-2v678
*** at Thu Oct 10 23:21:40 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.275554017151 -9.748223025108 0.592731003166 14.003074004430
C -5.781844652648 -9.007582717661 0.950922482700 12.000000000000
N -3.925966550650 -10.584393456111 0.195252217378 14.003074004430
C -1.524660625670 -9.734988105403 0.404576572660 12.000000000000
N -0.702873923987 -7.520152846935 1.299835202471 14.003074004430
C -2.604912286704 -6.030767105037 2.121952980455 12.000000000000
C -5.192056469324 -6.655447647906 2.001005717209 12.000000000000
N -6.657962213383 -4.735468133476 2.977252150593 14.003074004430
C -5.001093649605 -2.963975261530 3.619561783429 12.000000000000
N -2.512916036789 -3.675984110977 3.171886571950 14.003074004430
C -0.155964663369 -2.305612809022 3.940791820895 12.000000000000
H 1.119179718496 -3.764490626452 4.705941128436 1.007825032230
C 1.123528658620 -0.930108418317 1.709804755502 12.000000000000
O 2.658212759185 -2.533246154526 0.179367059478 15.994914619570
H -0.360732867209 -0.108822831998 0.512865604216 1.007825032230
C 2.448745974218 1.259711891212 3.157367555153 12.000000000000
O 4.570769891539 0.365867239416 4.383590209950 15.994914619570
P 6.982008909844 2.619770360523 5.220385546991 30.973761998420
O 9.160603839034 0.839533367848 5.933229177446 15.994914619570
O 5.749034851199 4.071493760501 7.415843953513 15.9949
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 237 | 47 | 0 | 34 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20390 | 113 | 0 | 111 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175495, 137175673, 137190303, 137230744, 137589884, 137706489, 137868191,
138121478, 138136308, 138252264, 138261902, 138306029, 138329292, 138334756,
138486731, 138495987, 138514648, 138528271}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Friday, 11 October 2024 12:20PM
Process ID: 138
Host: openff-qca-qm-jw-phos-dc7495cbc-fdns2
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 31, 1.0], [0, 32, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 33, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 34, 1.0], [9, 10, 1.0], [10, 30, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 35, 1.0], [15, 16, 1.0],
[15, 17, 1.0], [15, 18, 1.0], [16, 36, 1.0], [18, 19, 1.0], [18, 29, 1.0], [18, 30, 1.0],
[19, 20, 1.0], [19, 37, 1.0], [19, 38, 1.0], [20, 21, 1.0], [21, 22, 1.0], [21, 27, 1.0],
[21, 28, 2.0], [22, 23, 1.0], [23, 24, 1.0], [23, 25, 1.0], [23, 26, 2.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.416391011012843, -9.128930116433537, -1.2748154021361229, -6.151036521936552,
-8.505380389072487, -0.14584594171318638, -4.438590980652486, -10.343226520661906,
0.19403672838913907, -2.2399250886540085, -9.713959439265807, 1.3269174384687181,
-1.4765475528872634, -7.416394760117615, 2.173748504674268, -3.2464331125838575,
-5.624601032707878, 1.7744040902094387, -5.626303996971045, -6.000094295138742,
0.6559658736933363, -7.010984409897417, -3.789092595734868, 0.5743578565821967,
-5.533586645880328, -2.041234908971747, 1.6236381817331615, -3.2185451757328405,
-3.080515449481747, 2.368701311840807, -1.1463305322123458, -1.7098586187048528,
3.5543028191772232, -0.06356879319043246, -3.080541420266144, 4.66602954707877,
0.6087581266133759, -0.35855769390748593, 1.6834814179214868, 2.5354017679478815,
-2.0136081967993436, 0.7078310010512967, -0.5262286747266693, 0.40603466192963095,
0.1310400297804848, 1.6250364359559017, 1.7952210682227314, 3.3335223142787425,
3.501774528691314, 0.828368569206277, 5.066204013417091, 2.3982004931153345,
3.35709301205984, 2.2118477837099886, -0.7302848437457667, 2.5779899259719166,
4.781897150855766, -2.1803792410118463, 4.6254509234926875, 3.3712677850878867,
-4.305684263318524, 5.387881870792204, 4.750829495072391, -5.980188004871853,
7.738549113875703, 3.2225885453570666, -3.5615418145796087, 9.619878757389888,
2.952663166401918, -2.618579102166019, 12.52208207823033, 1.73685499307707,
0.195651223967217, 12.528903048409711, 2.5408380099622594, -4.232809584399367,
14.556914292658973, 3.0474113276093857, -3.002408189780407, 12.381209634108137,
-1.1457941457051428, -7.938705706013446, 8.520762784684505, 5.125725953903143,
-6.739973989722492, 6.553769425360851, 0.7260012222257531, -0.2594245273066149,
3.210728647143388, 6.687582675373887, -2.1821844444677314, 0.221399259186643,
5.054855854357646, -8.720117663255925, -10.87869058496099, -1.9600340884164962,
-9.639345840975105, -7.716129096551833, -1.6434868161870413, -0.8988836042586063,
-11.257117858445683, 1.5850967812884358, -5.974210059360252, -0.06357522810373967,
1.9244989219698012, 3.3971431707711917, -1.0589682062256711, -0.5984504153380403,
4.711906476945966, -0.09247568403616017, 4.039903794821343, -2.7340174039752103,
3.9288910201527276, 1.4820505287795531, -0.8964122137059106, 6.244166371864679,
3.095450169523162],
'id': 122267941,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:34][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:32])[H:33])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:19]([O:31]3)([H:30])[C:20]([H:38])([H:39])[O:21][P:22](=[O:29])([O-:28])[O:23][P:24](=[O:27])([O-:25])[O-:26])([H:18])[O:17][H:37])([H:15])[O:14][H:36])[H:12])[H:35]',
'molecular_formula': 'C10H12N5O10P2',
'molecule_hash': '8480ea815cf6912ffc93b2053adf8cb721829b44'},
'molecular_charge': -3.0,
'molecular_multiplicity': 1,
'name': 'C10H12N5O10P2',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'H', 'C',
'C', 'O', 'P', 'O', 'P', 'O', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp16r85wcl_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-fdns2
*** at Fri Oct 11 12:20:37 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 18, 30, 32-39 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 21, 23, 25-29, 31 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 22, 24 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -3, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.416391011013 -9.128930116434 -1.274815402136 14.003074004430
C -6.151036521937 -8.505380389072 -0.145845941713 12.000000000000
N -4.438590980652 -10.343226520662 0.194036728389 14.003074004430
C -2.239925088654 -9.713959439266 1.326917438469 12.000000000000
N -1.476547552887 -7.416394760118 2.173748504674 14.003074004430
C -3.246433112584 -5.624601032708 1.774404090209 12.000000000000
C -5.626303996971 -6.000094295139 0.655965873693 12.000000000000
N -7.010984409897 -3.789092595735 0.574357856582 14.003074004430
C -5.533586645880 -2.041234908972 1.623638181733 12.000000000000
N -3.218545175733 -3.080515449482 2.368701311841 14.003074004430
C -1.146330532212 -1.709858618705 3.554302819177 12.000000000000
H -0.063568793190 -3.080541420266 4.666029547079 1.007825032230
C 0.608758126613 -0.358557693907 1.683481417921 12.000000000000
O 2.535401767948 -2.013608196799 0.707831001051 15.994914619570
H -0.526228674727 0.406034661930 0.131040029780 1.007825032230
C 1.625036435956 1.795221068223 3.333522314279 12.000000000000
O 3.501774528691 0.828368569206 5.066204013417 15.994914619570
H 2.398200493115 3.357093012060 2.211847783710 1.007825032230
C -0.730284843746 2.577989925972 4.781897150856 12.000000000000
C -2.180379241012 4.625450923493 3.371267785088 12.000000000000
O -4.305684263319 5.387881870792 4.750829495072 15.994914619570
P -5.980188004872 7.738549113876 3.222588545357 30.973761998420
O -3.561541814580 9.619878757390 2.952663166402 15.994914619570
P -2.618579102166 12.522082078230 1.736854993077 30.973761998420
O 0.195651223967 12.528903048410 2.540838009962 15.994914619570
O -4.232809584399 14.556914292659 3.047411327609 15.994914619570
O -3.002408189780 12.381209634108 -1.145794145705 15.994914619570
O -7.938705706013 8.520762784685 5.125725953903 15.994914619570
O -6.739973989722 6.553769425361 0.726001222226 15.994914619570
H -0.259424527307 3.210728647143 6.687582675374 1.007825032230
O -2.182184444468 0.221399259187 5.054855854358 15.994914619570
H -8.720117663256 -10.878690584961 -1.960034088416 1.007825032230
H -9.639345840975 -7.716129096552 -1.643486816187 1.007825032230
H -0.898883604259 -11.257117858446 1.585096781288 1.007825032230
H -5.974210059360 -0.063575228104 1.924498921970 1.007825032230
H 3.397143170771 -1.058968206226 -0.598450415338 1.007825032230
H 4.711906476946 -0.092475684036 4.039903794821 1.007825032230
H -2.734017403975 3.928891020153 1.482050528780 1.007825032230
H -0.896412213706 6.244166371865 3.095450169523 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00564 B = 0.00202 C = 0.00168 [cm^-1]
Rotational constants: A = 169.03686 B = 60.63964 C = 50.24646 [MHz]
Nuclear repulsion = 2933.476386574738171
Charge = -3
Multiplicity = 1
Electrons = 220
Nalpha = 110
Nbeta = 110
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 190
Number of basis functions: 410
Number of Cartesian functions: 437
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 801158
Total Blocks = 5751
Max Points = 256
Max Functions = 279
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 19-20 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 18, 30, 32-39 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 21, 23, 25-29, 31 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 22, 24 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 2.066 GiB; user supplied 19.842 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 20318
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 33.8203
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 773
Number of basis functions: 2377
Number of Cartesian functions: 2835
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 4.158 [GiB].
Minimum eigenvalue in the overlap matrix is 9.2941811417E-04.
Reciprocal condition number of the overlap matrix is 1.3169392442E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 410 410
-------------------------
Total 410 410
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2096.74806831810884 -2.09675e+03 0.00000e+00
@DF-RKS iter 1: -2095.26444793365181 1.48362e+00 5.06950e-03 ADIIS/DIIS
@DF-RKS iter 2: -2060.46602136508272 3.47984e+01 1.15455e-02 ADIIS/DIIS
@DF-RKS iter 3: -2010.93915997105410 4.95269e+01 1.60531e-02 ADIIS/DIIS
@DF-RKS iter 4: -2096.69978218530741 -8.57606e+01 2.52169e-03 ADIIS/DIIS
@DF-RKS iter 5: -2097.03015889281414 -3.30377e-01 1.61898e-03 ADIIS/DIIS
@DF-RKS iter 6: -2097.21454516035692 -1.84386e-01 6.51384e-04 ADIIS/DIIS
@DF-RKS iter 7: -2097.24190585971974 -2.73607e-02 4.88065e-04 ADIIS/DIIS
@DF-RKS iter 8: -2093.69892156240576 3.54298e+00 3.59233e-03 ADIIS/DIIS
@DF-RKS iter 9: -2096.56844050366681 -2.86952e+00 1.71276e-03 ADIIS/DIIS
@DF-RKS iter 10: -2096.59932528916625 -3.08848e-02 1.60775e-03 ADIIS/DIIS
@DF-RKS iter 11: -2096.60620057205551 -6.87528e-03 1.58473e-03 ADIIS/DIIS
@DF-RKS iter 12: -2097.24485620170799 -6.38656e-01 4.35424e-04 ADIIS/DIIS
@DF-RKS iter 13: -2097.24972541657098 -4.86921e-03 3.61397e-04 ADIIS/DIIS
@DF-RKS iter 14: -2097.25338622674417 -3.66081e-03 3.13475e-04 ADIIS/DIIS
@DF-RKS iter 15: -2096.59316490904212 6.60221e-01 1.63049e-03 ADIIS/DIIS
@DF-RKS iter 16: -2096.59248878118524 6.76128e-04 1.63032e-03 ADIIS/DIIS
@DF-RKS iter 17: -2096.61330075668957 -2.08120e-02 1.56922e-03 ADIIS/DIIS
@DF-RKS iter 18: -2096.62818615414335 -1.48854e-02 1.55381e-03 ADIIS/DIIS
@DF-RKS iter 19: -2096.81479925466101 -1.86613e-01 1.51908e-03 ADIIS/DIIS
@DF-RKS iter 20: -2096.60839105746527 2.06408e-01 1.58247e-03 ADIIS/DIIS
@DF-RKS iter 21: -2096.58028592138771 2.81051e-02 1.66371e-03 ADIIS/DIIS
@DF-RKS iter 22: -2096.56740481245652 1.28811e-02 1.70153e-03 ADIIS/DIIS
@DF-RKS iter 23: -2096.56312843492196 4.27638e-03 1.71361e-03 ADIIS/DIIS
@DF-RKS iter 24: -2096.56223973227770 8.88703e-04 1.71840e-03 ADIIS/DIIS
@DF-RKS iter 25: -2096.98441188654806 -4.22172e-01 1.78575e-03 ADIIS/DIIS
@DF-RKS iter 26: -2097.20908571897144 -2.24674e-01 7.12578e-04 ADIIS/DIIS
@DF-RKS iter 27: -2097.24298404042111 -3.38983e-02 4.47481e-04 ADIIS/DIIS
@DF-RKS iter 28: -2096.55771384442414 6.85270e-01 1.73214e-03 ADIIS/DIIS
@DF-RKS iter 29: -2096.66194610616594 -1.04232e-01 1.57534e-03 ADIIS/DIIS
@DF-RKS iter 30: -2096.61779887821058 4.41472e-02 1.58014e-03 ADIIS/DIIS
@DF-RKS iter 31: -2096.62782572726701 -1.00268e-02 1.56311e-03 ADIIS/DIIS
@DF-RKS iter 32: -2096.70321266941346 -7.53869e-02 1.56049e-03 ADIIS/DIIS
@DF-RKS iter 33: -2096.62914455163445 7.40681e-02 1.56186e-03 ADIIS/DIIS
@DF-RKS iter 34: -2096.63798550545152 -8.84095e-03 1.56504e-03 ADIIS/DIIS
@DF-RKS iter 35: -2096.60862126500069 2.93642e-02 1.59202e-03 ADIIS/DIIS
@DF-RKS iter 36: -2097.24940308878558 -6.40782e-01 3.77967e-04 ADIIS/DIIS
@DF-RKS iter 37: -2097.25178360910695 -2.38052e-03 3.47108e-04 ADIIS/DIIS
@DF-RKS iter 38: -2097.26426187468905 -1.24783e-02 2.47211e-04 ADIIS/DIIS
@DF-RKS iter 39: -2096.63283094615235 6.31431e-01 1.62105e-03 ADIIS/DIIS
@DF-RKS iter 40: -2096.61607146414053 1.67595e-02 1.64404e-03 ADIIS/DIIS
@DF-RKS iter 41: -2096.59726990203353 1.88016e-02 1.67173e-03 ADIIS/DIIS
@DF-RKS iter 42: -2096.74919177050788 -1.51922e-01 1.58071e-03 ADIIS/DIIS
@DF-RKS iter 43: -2096.64383439838366 1.05357e-01 1.63262e-03 ADIIS/DIIS
@DF-RKS iter 44: -2096.74239788323121 -9.85635e-02 1.58696e-03 ADIIS/DIIS
@DF-RKS iter 45: -2096.75723262083829 -1.48347e-02 1.57658e-03 ADIIS/DIIS
@DF-RKS iter 46: -2096.76028533293265 -3.05271e-03 1.57553e-03 ADIIS/DIIS
@DF-RKS iter 47: -2096.65675532665955 1.03530e-01 1.61419e-03 ADIIS/DIIS
@DF-RKS iter 48: -2096.62765132907407 2.91040e-02 1.61774e-03 ADIIS/DIIS
@DF-RKS iter 49: -2097.09884157007536 -4.71190e-01 1.45479e-03 ADIIS/DIIS
@DF-RKS iter 50: -2097.22009956921011 -1.21258e-01 6.63048e-04 ADIIS/DIIS
@DF-RKS iter 51: -2097.22936771340210 -9.26814e-03 5.76693e-04 ADIIS/DIIS
@DF-RKS iter 52: -2097.23421846041674 -4.85075e-03 5.40081e-04 ADIIS/DIIS
@DF-RKS iter 53: -2097.24572403597176 -1.15056e-02 4.20616e-04 ADIIS/DIIS
@DF-RKS iter 54: -2096.57153022059811 6.74194e-01 1.69482e-03 ADIIS/DIIS
@DF-RKS iter 55: -2096.56773616139617 3.79406e-03 1.70979e-03 ADIIS/DIIS
@DF-RKS iter 56: -2096.55900981944160 8.72634e-03 1.72925e-03 ADIIS/DIIS
@DF-RKS iter 57: -2096.55356841695766 5.44140e-03 1.74213e-03 ADIIS/DIIS
@DF-RKS iter 58: -2096.58066739642209 -2.70990e-02 1.66902e-03 ADIIS/DIIS
@DF-RKS iter 59: -2096.58637485107784 -5.70745e-03 1.65315e-03 ADIIS/DIIS
@DF-RKS iter 60: -2096.61184479213216 -2.54699e-02 1.58711e-03 ADIIS/DIIS
@DF-RKS iter 61: -2097.24940581374904 -6.37561e-01 3.70626e-04 ADIIS/DIIS
@DF-RKS iter 62: -2097.25249939872992 -3.09358e-03 3.34141e-04 ADIIS/DIIS
@DF-RKS iter 63: -2097.25204311278458 4.56286e-04 3.33810e-04 ADIIS/DIIS
@DF-RKS iter 64: -2097.25315443360842 -1.11132e-03 3.17041e-04 ADIIS/DIIS
@DF-RKS iter 65: -2096.58822021852984 6.64934e-01 1.64363e-03 ADIIS/DIIS
@DF-RKS iter 66: -2096.58127099947887 6.94922e-03 1.66334e-03 ADIIS/DIIS
@DF-RKS iter 67: -2096.57966324870767 1.60775e-03 1.66815e-03 ADIIS/DIIS
@DF-RKS iter 68: -2096.57805274895100 1.61050e-03 1.67288e-03 ADIIS/DIIS
@DF-RKS iter 69: -2096.57573101168873 2.32174e-03 1.67907e-03 ADIIS/DIIS
@DF-RKS iter 70: -2096.58597084685471 -1.02398e-02 1.64984e-03 ADIIS/DIIS
@DF-RKS iter 71: -2096.58343525325154 2.53559e-03 1.65696e-03 ADIIS/DIIS
@DF-RKS iter 72: -2096.61771164195397 -3.42764e-02 1.56132e-03 ADIIS/DIIS
@DF-RKS iter 73: -2097.25380557989274 -6.36094e-01 3.08805e-04 ADIIS/DIIS
@DF-RKS iter 74: -2097.25329605727165 5.09523e-04 3.15719e-04 ADIIS/DIIS
@DF-RKS iter 75: -2097.25267626737377 6.19790e-04 3.25853e-04 ADIIS/DIIS
@DF-RKS iter 76: -2096.61416583323762 6.38510e-01 1.56672e-03 ADIIS/DIIS
@DF-RKS iter 77: -2096.59783354107640 1.63323e-02 1.61476e-03 ADIIS/DIIS
@DF-RKS iter 78: -2096.58613632938341 1.16972e-02 1.64869e-03 ADIIS/DIIS
@DF-RKS iter 79: -2096.58776583306098 -1.62950e-03 1.64408e-03 ADIIS/DIIS
@DF-RKS iter 80: -2096.58686598062786 8.99852e-04 1.64636e-03 ADIIS/DIIS
@DF-RKS iter 81: -2096.58868313078301 -1.81715e-03 1.64122e-03 ADIIS/DIIS
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@DF-RKS iter 189: -2096.87595322840434 5.14787e-02 1.48179e-03 ADIIS/DIIS
@DF-RKS iter 190: -2097.27542868290539 -3.99475e-01 1.71165e-04 ADIIS/DIIS
@DF-RKS iter 191: -2097.26893845597260 6.49023e-03 2.56559e-04 ADIIS/DIIS
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@DF-RKS iter 194: -2097.28018523646597 -4.78442e-03 2.29082e-05 DIIS
@DF-RKS iter 195: -2097.28020415309857 -1.89166e-05 2.12781e-05 DIIS
@DF-RKS iter 196: -2097.28026361593857 -5.94628e-05 1.03668e-05 DIIS
@DF-RKS iter 197: -2097.28027614410848 -1.25282e-05 3.90736e-06 DIIS
@DF-RKS iter 198: -2097.28027851746992 -2.37336e-06 4.71706e-07 DIIS
@DF-RKS iter 199: -2097.28027853391450 -1.64446e-08 3.14288e-07 DIIS
@DF-RKS iter 200: -2097.28027851437901 1.95355e-08 3.98964e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137175550}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Friday, 11 October 2024 06:45PM
Process ID: 618
Host: openff-qca-qm-jw-phos-dc7495cbc-shwg9
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.646929422328052, -9.064146249400475, -0.1833564504366186, -6.238334493891222,
-8.622447044508549, 0.6700751497768429, -4.468769688652095, -10.458970510627063,
0.5531605141878592, -2.1238394340844375, -9.879722283015456, 1.4071814909208245,
-1.284277993587348, -7.7177860097370745, 2.392387228483222, -3.1039850479354776,
-5.923187258296131, 2.496986198667003, -5.604048325665345, -6.240366833419667,
1.6482380970348738, -6.993945219744782, -4.0663002409482525, 1.970140343700386,
-5.386516088306345, -2.449347466326902, 3.0166321039143775, -3.0076900976716927,
-3.499969773732702, 3.4121645014896225, -0.7224740207199194, -2.1782474199363695,
4.3995622881368845, 0.3027884574754534, -3.544417391421657, 5.568706151667036,
1.0064894043788715, -1.1975963446146227, 2.2883445525872936, 2.719701874163834,
-3.032399475786819, 1.322058821357044, -0.22696894879655635, -0.5051267784128558,
0.7582570461916857, 2.2844663517381916, 1.0521189052693571, 3.657583489020984,
4.106225140819395, 0.12664846700147003, 5.320695221223693, 6.952482014139953,
2.0605672878327668, 5.731477999758675, 8.703516980169697, 0.13971821421118497,
7.023686289183406, 6.00440785115266, 4.254227746543092, 7.388491654199623, 7.606123291006425,
2.7842120452796544, 2.9815159825668336, 3.1250874383462715, 2.392383705263774,
2.3109997305285805, -0.05261177887385122, 2.1545555894915736, 5.0551051677034895,
-1.7410551536841066, 3.9183202756852813, 3.4991720388396894, -3.896488783557392,
4.674954621380795, 4.945650867861068, -6.253492837488991, 6.1361221383690285,
3.409376631751626, -8.32928354848093, 3.730254100813102, 3.546105128649063,
-11.42081463461879, 3.367920292955245, 3.908232758852753, -11.307134414039858,
0.2337832593424731, 4.501851465731408, -10.426471122137603, -0.4366297805672622,
6.940116484768179, -12.785918668989208, 3.6071390184863956, 1.4197887052163307,
-12.411737947495494, 4.635924773068713, 6.267965860610679, -5.454831271209903,
6.4531217877675635, 0.6863080845594279, -7.127085030563376, 8.320380401930047,
4.990859156662679, 0.5822509693608483, 3.0354866111646897, 6.804079643799755,
-1.5682151718979587, -0.0865881397765124, 5.765024680342085, -9.133229369949726,
-10.870117994264165, -0.5366805004543096, -9.969364444233557, -7.717878686246681,
0.11972309269425127, -0.7420817980668403, -11.405004874296809, 1.2701243387924621,
-5.830371923354134, -0.5134929674453212, 3.525423039906539, 1.8217717515382206,
-4.6307393142185935, 1.2334243202588548, -2.3570768942224363, 2.9842405778985834,
1.7524740182767324, -0.6266493006862286, 5.578601589942186, 2.9555345296058864,
-10.464591690728893, -2.5105030520053364, 7.062384304354797, -11.622885246000962,
0.3960385616833026, 8.421797650226372, -8.481463177776401, 0.21291526471998584,
7.271215300954627],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpagstu1im_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-shwg9
*** at Fri Oct 11 18:45:40 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.646929422328 -9.064146249400 -0.183356450437 14.003074004430
C -6.238334493891 -8.622447044509 0.670075149777 12.000000000000
N -4.468769688652 -10.458970510627 0.553160514188 14.003074004430
C -2.123839434084 -9.879722283015 1.407181490921 12.000000000000
N -1.284277993587 -7.717786009737 2.392387228483 14.003074004430
C -3.103985047935 -5.923187258296 2.496986198667 12.000000000000
C -5.604048325665 -6.240366833420 1.648238097035 12.000000000000
N -6.993945219745 -4.066300240948 1.970140343700 14.003074004430
C -5.386516088306 -2.449347466327 3.016632103914 12.000000000000
N -3.007690097672 -3.499969773733 3.412164501490 14.003074004430
C -0.722474020720 -2.178247419936 4.399562288137 12.000000000000
H 0.302788457475 -3.544417391422 5.568706151667 1.007825032230
C 1.006489404379 -1.197596344615 2.288344552587 12.000000000000
O 2.719701874164 -3.032399475787 1.322058821357 15.994914619570
H -0.226968948797 -0.505126778413 0.758257046192 1.007825032230
C 2.284466351738 1.052118905269 3.657583489021 12.000000000000
O 4.106225140819 0.126648467001 5.320695221224 15.994914619570
P 6.952482014140 2.060567287833 5.731477999759 30.973761998420
O 8.703516980170 0.139718214211 7.023686289183 15.994914619570
O 6.004407851153 4.254227746543 7.388491654200 15.994914619570
O 7.606123291006 2.784212045280 2.981515982567 15.994914619570
H 3.125087438346 2.392383705264 2.310999730529 1.007825032230
C -0.052611778874 2.154555589492 5.055105167703 12.000000000000
C -1.741055153684 3.918320275685 3.499172038840 12.000000000000
O -3.896488783557 4.674954621381 4.945650867861 15.994914619570
P -6.253492837489 6.136122138369 3.409376631752 30.973761998420
O -8.329283548481 3.730254100813 3.546105128649 15.994914619570
P -11.420814634619 3.367920292955 3.908232758853 30.973761998420
O -11.307134414040 0.233783259342 4.501851465731 15.994914619570
C -10.426471122138 -0.436629780567 6.940116484768 12.000000000000
O -12.785918668989 3.607139018486 1.419788705216 15.994914619570
O -12.411737947495 4.635924773069 6.267965860611 15.994914619570
O -5.454831271210 6.453121787768 0.686308084559 15.994914619570
O -7.127085030563 8.320380401930 4.990859156663 15.994914619570
H 0.582250969361 3.035486611165 6.804079643800 1.007825032230
O -1.568215171898 -0.086588139777 5.765024680342 15.994914619570
H -9.133229369950 -10.870117994264 -0.536680500454 1.007825032230
H -9.969364444234 -7.717878686247
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 237 | 45 | 0 | 36 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20411 | 108 | 3 | 114 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175495, 137190303, 137230744, 137589884, 137706489, 137868191, 138112638,
138121478, 138252264, 138306029, 138306030, 138334756, 138430410, 138486731,
138495987, 138528271, 138531002, 138531003}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Saturday, 12 October 2024 10:52PM
Process ID: 768
Host: openff-qca-qm-jw-phos-dc7495cbc-2v678
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.647427473727117, -9.063587460822811, -0.18328976381630066, -6.238734649825603,
-8.62207328226309, 0.6699442074017674, -4.469236380063024, -10.458647698002435,
0.5527625177836478, -2.12418814712998, -9.879544710280198, 1.4065497373552875,
-1.2844195531892355, -7.717681479687292, 2.391746445259036, -3.1040584048307145,
-5.923022101660285, 2.496612415474233, -5.6042415647792065, -6.240062826475547,
1.6481599551513912, -6.994000904136637, -4.065935559816434, 1.9703126109060038,
-5.386401184510846, -2.4490966771819016, 3.0167133626534857, -3.0075846858737556,
-3.499856333223867, 3.411895108140844, -0.7222732387609668, -2.178389728799999,
4.399384164937672, 0.302854827445999, -3.5446206625299364, 5.568572064289553,
1.0067960167989218, -1.1977888578352696, 2.2882451171481697, 2.720122063834586,
-3.032590436342527, 1.3221619178080282, -0.2265801879980991, -0.5054102655431791,
0.7580484649462347, 2.284712201177117, 1.0519622237345327, 3.6575055286483114,
4.10647195849124, 0.126410937417651, 5.320613421595768, 6.952685634061602, 2.060284780051524,
5.731625208270657, 8.703782862025756, 0.13927638105317267, 7.023527174421234,
6.004666714031095, 4.253725643918972, 7.388971390629563, 7.606278450690365,
2.7843313858207797, 2.9817445119677135, 3.1254455470872373, 2.392214729213591,
2.3109808801876586, -0.052319560279852774, 2.154398412552188, 5.055045879187059,
-1.7407474837261139, 3.9181638022094423, 3.4990938146659922, -3.8963434071933376,
4.674586462886238, 4.945465857758938, -6.253235379770128, 6.13565085272544,
3.408901645262509, -8.329114901010952, 3.729865206284297, 3.5459627229789437,
-11.420667239071394, 3.3678497942509735, 3.908385998342227, -11.307275697509976,
0.23376874163365713, 4.502326144710195, -10.426482141393162, -0.4364214701788329,
6.940611621890979, -12.786013001718233, 3.60696996549725, 1.4200618704723857,
-12.411270013509528, 4.636136030860728, 6.268106784188366, -5.454409667168697,
6.452128190403429, 0.6858142555519671, -7.126824345701771, 8.320214637315315,
4.989955692580432, 0.582524738571562, 3.035289604774348, 6.804046840339104,
-1.568012292518159, -0.08671153040809729, 5.764844838481648, -9.133794989357668,
-10.869553876679051, -0.5365440380640576, -9.969792769243448, -7.717267626736532,
0.11985285351757842, -0.7425093102207156, -11.404879537068522, 1.2692807747947825,
-5.830048497433647, -0.5131861657024932, 3.5254720045796755, 1.8223739792174838,
-4.631053033087872, 1.2338483036174415, -2.356624688721383, 2.9840718129058446,
1.7523489344413816, -0.6263945463826213, 5.578517977562601, 2.9555762416248235,
-10.464644046930303, -2.510278798852165, 7.063087919689302, -11.622786234907602,
0.39644160595169975, 8.42227059513775, -8.48145533060735, 0.21313015903522142,
7.27157712508229],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpeb72nknz_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-2v678
*** at Sat Oct 12 22:52:01 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.647427473727 -9.063587460823 -0.183289763816 14.003074004430
C -6.238734649826 -8.622073282263 0.669944207402 12.000000000000
N -4.469236380063 -10.458647698002 0.552762517784 14.003074004430
C -2.124188147130 -9.879544710280 1.406549737355 12.000000000000
N -1.284419553189 -7.717681479687 2.391746445259 14.003074004430
C -3.104058404831 -5.923022101660 2.496612415474 12.000000000000
C -5.604241564779 -6.240062826476 1.648159955151 12.000000000000
N -6.994000904137 -4.065935559816 1.970312610906 14.003074004430
C -5.386401184511 -2.449096677182 3.016713362653 12.000000000000
N -3.007584685874 -3.499856333224 3.411895108141 14.003074004430
C -0.722273238761 -2.178389728800 4.399384164938 12.000000000000
H 0.302854827446 -3.544620662530 5.568572064290 1.007825032230
C 1.006796016799 -1.197788857835 2.288245117148 12.000000000000
O 2.720122063835 -3.032590436343 1.322161917808 15.994914619570
H -0.226580187998 -0.505410265543 0.758048464946 1.007825032230
C 2.284712201177 1.051962223735 3.657505528648 12.000000000000
O 4.106471958491 0.126410937418 5.320613421596 15.994914619570
P 6.952685634062 2.060284780052 5.731625208271 30.973761998420
O 8.703782862026 0.139276381053 7.023527174421 15.994914619570
O 6.004666714031 4.253725643919 7.388971390630 15.994914619570
O 7.606278450690 2.784331385821 2.981744511968 15.994914619570
H 3.125445547087 2.392214729214 2.310980880188 1.007825032230
C -0.052319560280 2.154398412552 5.055045879187 12.000000000000
C -1.740747483726 3.918163802209 3.499093814666 12.000000000000
O -3.896343407193 4.674586462886 4.945465857759 15.994914619570
P -6.253235379770 6.135650852725 3.408901645263 30.973761998420
O -8.329114901011 3.729865206284 3.545962722979 15.994914619570
P -11.420667239071 3.367849794251 3.908385998342 30.973761998420
O -11.307275697510 0.233768741634 4.502326144710 15.994914619570
C -10.426482141393 -0.436421470179 6.940611621891 12.000000000000
O -12.786013001718 3.606969965497 1.420061870472 15.994914619570
O -12.411270013510 4.636136030861 6.268106784188 15.994914619570
O -5.454409667169 6.452128190403 0.685814255552 15.994914619570
O -7.126824345702 8.320214637315 4.989955692580 15.994914619570
H 0.582524738572 3.035289604774 6.804046840339 1.007825032230
O -1.568012292518 -0.086711530408 5.764844838482 15.994914619570
H -9.133794989358 -10.869553876679 -0.536544038064 1.007825032230
H -9.969792769243 -7.717267626737 0.119852853518 1.007825032230
H -0.742509310221 -11.404879537069 1.269280774795 1.007825032230
H -5.830048497434 -0.513186165702 3.525472004580 1.007825032230
H 1.822373979217 -4.631053033088 1.233848303617 1.007825032230
H -2.356624688721 2.984071812906 1.752348934441 1.007825032230
H -0.626394546383 5.578517977563 2.955576241625 1.007825032230
H -10.464644046930 -2.510278798852 7.063087919689 1.007825032230
H -11.622786234908 0.396441605952 8.422270595138 1.007825032230
H -8.481455330607 0.213130159035 7.271577125082 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00293 B = 0.00181 C = 0.00150 [cm^-1]
Rotational constants: A = 87.91879 B = 54.30365 C = 45.03709 [MHz]
Nuclear repulsion = 4155.360068726878126
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 937830
Total Blocks = 6558
Max Points = 256
Max Functions = 317
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.477 GiB; user supplied 18.538 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 18982
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 33.8812
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.462 [GiB].
Minimum eigenvalue in the overlap matrix is 8.6967869577E-04.
Reciprocal condition number of the overlap matrix is 1.2293986045E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2702.94349717939895 -2.70294e+03 0.00000e+00
@DF-RKS iter 1: -2701.21631106301447 1.72719e+00 4.76663e-03 DIIS/ADIIS
@DF-RKS iter 2: -2683.95720151092064 1.72591e+01 9.01609e-03 DIIS/ADIIS
@DF-RKS iter 3: -2658.55699595186343 2.54002e+01 1.11136e-02 DIIS/ADIIS
@DF-RKS iter 4: -2703.22625054579203 -4.46693e+01 1.90468e-03 DIIS/ADIIS
@DF-RKS iter 5: -2703.51086796982418 -2.84617e-01 1.07382e-03 DIIS/ADIIS
@DF-RKS iter 6: -2703.61754505503995 -1.06677e-01 6.43513e-04 DIIS/ADIIS
@DF-RKS iter 7: -2703.65530433931372 -3.77593e-02 4.40003e-04 DIIS/ADIIS
@DF-RKS iter 8: -2703.67895581281937 -2.36515e-02 1.44469e-04 DIIS/ADIIS
@DF-RKS iter 9: -2703.68082333497023 -1.86752e-03 6.79195e-05 DIIS
@DF-RKS iter 10: -2703.68133768707958 -5.14352e-04 2.29298e-05 DIIS
@DF-RKS iter 11: -2703.68139148784121 -5.38008e-05 6.47803e-06 DIIS
@DF-RKS iter 12: -2703.68139563058776 -4.14275e-06 2.64775e-06 DIIS
@DF-RKS iter 13: -2703.68139655274308 -9.22155e-07 8.51123e-07 DIIS
@DF-RKS iter 14: -2703.68139690117960 -3.48437e-07 3.47661e-07 DIIS
@DF-RKS iter 15: -2703.68139722667547 -3.25496e-07 1.90347e-07 DIIS
@DF-RKS iter 16: -2703.68139755295670 -3.26281e-07 1.94131e-07 DIIS
@DF-RKS iter 17: -2703.68139783205834 -2.79102e-07 1.96619e-07 DIIS
@DF-RKS iter 18: -2703.68139771314418 1.18914e-07 1.90169e-07 DIIS
@DF-RKS iter 19: -2703.68139699642870 7.16715e-07 1.86303e-07 DIIS
@DF-RKS iter 20: -2703.68139519194710 1.80448e-06 5.29243e-07 DIIS
@DF-RKS iter 21: -2703.68139559508973 -4.03143e-07 4.12140e-07 DIIS
@DF-RKS iter 22: -2703.68139429823123 1.29686e-06 1.13047e-06 DIIS
@DF-RKS iter 23: -2703.68139438332673 -8.50955e-08 1.02206e-06 DIIS
@DF-RKS iter 24: -2703.68139478298508 -3.99658e-07 6.12228e-07 DIIS
@DF-RKS iter 25: -2703.68139327100062 1.51198e-06 1.62883e-06 DIIS
@DF-RKS iter 26: -2703.68139379927698 -5.28276e-07 3.73356e-07 DIIS
@DF-RKS iter 27: -2703.68139300724715 7.92030e-07 6.98793e-07 DIIS
@DF-RKS iter 28: -2703.68139022894502 2.77830e-06 2.49478e-06 DIIS
@DF-RKS iter 29: -2703.68139262580962 -2.39686e-06 1.27703e-06 DIIS
@DF-RKS iter 30: -2703.68139347018996 -8.44380e-07 5.48517e-07 DIIS
@DF-RKS iter 31: -2703.68139380442517 -3.34235e-07 2.80250e-07 DIIS
@DF-RKS iter 32: -2703.68139389701173 -9.25866e-08 2.68578e-07 DIIS
@DF-RKS iter 33: -2703.68139388417012 1.28416e-08 2.76780e-07 DIIS
@DF-RKS iter 34: -2703.68139357249538 3.11675e-07 2.77488e-07 DIIS
@DF-RKS iter 35: -2703.68139191398541 1.65851e-06 1.00244e-06 DIIS
@DF-RKS iter 36: -2703.68139428636596 -2.37238e-06 4.75151e-07 DIIS
@DF-RKS iter 37: -2703.68139422028435 6.60816e-08 4.43649e-07 DIIS
@DF-RKS iter 38: -2703.68139375778719 4.62497e-07 3.63473e-07 DIIS
@DF-RKS iter 39: -2703.68139324928552 5.08502e-07 5.83889e-07 DIIS
@DF-RKS iter 40: -2703.68139327636572 -2.70802e-08 5.83613e-07 DIIS
@DF-RKS iter 41: -2703.68139322316529 5.32004e-08 6.09099e-07 DIIS
@DF-RKS iter 42: -2703.68139331188149 -8.87162e-08 5.76264e-07 DIIS
@DF-RKS iter 43: -2703.68139327411563 3.77659e-08 5.93630e-07 DIIS
@DF-RKS iter 44: -2703.68139320459386 6.95218e-08 6.21759e-07 DIIS
@DF-RKS iter 45: -2703.68139314471819 5.98757e-08 6.54313e-07 DIIS
@DF-RKS iter 46: -2703.68139272707094 4.17647e-07 8.89337e-07 DIIS
@DF-RKS iter 47: -2703.68139361307976 -8.86009e-07 5.68219e-07 DIIS
@DF-RKS iter 48: -2703.68139566145646 -2.04838e-06 1.49700e-06 DIIS
@DF-RKS iter 49: -2703.68139487203871 7.89418e-07 1.05471e-06 DIIS
@DF-RKS iter 50: -2703.68139565705906 -7.85020e-07 1.74244e-06 DIIS
@DF-RKS iter 51: -2703.68139543346842 2.23591e-07 1.86499e-06 DIIS
@DF-RKS iter 52: -2703.68139507197566 3.61493e-07 1.54578e-06 DIIS
@DF-RKS iter 53: -2703.68139501047199 6.15037e-08 1.98211e-06 DIIS
@DF-RKS iter 54: -2703.68139484676249 1.63710e-07 1.87990e-06 DIIS
@DF-RKS iter 55: -2703.68139486558812 -1.88256e-08 2.14460e-06 DIIS
@DF-RKS iter 56: -2703.68139540081575 -5.35228e-07 2.81869e-06 DIIS
@DF-RKS iter 57: -2703.68139257185021 2.82897e-06 1.11012e-06 DIIS
@DF-RKS iter 58: -2703.68139362205102 -1.05020e-06 1.98079e-06 DIIS
@DF-RKS iter 59: -2703.68134456996995 4.90521e-05 1.76408e-05 DIIS
@DF-RKS iter 60: -2703.68139323864034 -4.86687e-05 2.49449e-07 DIIS
@DF-RKS iter 61: -2703.68139216120608 1.07743e-06 5.84958e-07 DIIS
@DF-RKS iter 62: -2703.68139115227814 1.00893e-06 9.38211e-07 DIIS
@DF-RKS iter 63: -2703.68139216792360 -1.01565e-06 6.24067e-07 DIIS
@DF-RKS iter 64: -2703.68139202102111 1.46902e-07 7.75402e-07 DIIS
@DF-RKS iter 65: -2703.68139197572145 4.52997e-08 7.68648e-07 DIIS
@DF-RKS iter 66: -2703.68139271659493 -7.40873e-07 5.35102e-07 DIIS
@DF-RKS iter 67: -2703.68139324065078 -5.24056e-07 4.31571e-07 DIIS
@DF-RKS iter 68: -2703.68139362050533 -3.79855e-07 4.59627e-07 DIIS
@DF-RKS iter 69: -2703.68139349191824 1.28587e-07 4.73799e-07 DIIS
@DF-RKS iter 70: -2703.68139125939570 2.23252e-06 1.07252e-06 DIIS
@DF-RKS iter 71: -2703.68139079257071 4.66825e-07 1.23593e-06 DIIS
@DF-RKS iter 72: -2703.68139180966227 -1.01709e-06 8.54121e-07 DIIS
@DF-RKS iter 73: -2703.68139276722422 -9.57562e-07 5.09032e-07 DIIS
@DF-RKS iter 74: -2703.68139279494017 -2.77159e-08 5.44984e-07 DIIS
@DF-RKS iter 75: -2703.68139270757501 8.73652e-08 5.60698e-07 DIIS
@DF-RKS iter 76: -2703.68139289412875 -1.86554e-07 4.39547e-07 DIIS
@DF-RKS iter 77: -2703.68139300210942 -1.07981e-07 4.08317e-07 DIIS
@DF-RKS iter 78: -2703.68139357242990 -5.70320e-07 3.46481e-07 DIIS
@DF-RKS iter 79: -2703.68139372109135 -1.48661e-07 3.53182e-07 DIIS
@DF-RKS iter 80: -2703.68139393948286 -2.18392e-07 4.08737e-07 DIIS
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@DF-RKS iter 188: -2703.68139305204204 3.31201e-06 7.57847e-06 DIIS
@DF-RKS iter 189: -2703.68139509657431 -2.04453e-06 1.36624e-06 DIIS
@DF-RKS iter 190: -2703.68139554386062 -4.47286e-07 1.96515e-06 DIIS
@DF-RKS iter 191: -2703.68139621679347 -6.72933e-07 4.66019e-06 DIIS
@DF-RKS iter 192: -2703.68139511280197 1.10399e-06 1.50895e-06 DIIS
@DF-RKS iter 193: -2703.68139555349580 -4.40694e-07 1.99085e-06 DIIS
@DF-RKS iter 194: -2703.68139270599204 2.84750e-06 6.80775e-07 DIIS
@DF-RKS iter 195: -2703.68139336902959 -6.63038e-07 5.14530e-07 DIIS
@DF-RKS iter 196: -2703.68139340332982 -3.43002e-08 5.30077e-07 DIIS
@DF-RKS iter 197: -2703.68139387596375 -4.72634e-07 6.34843e-07 DIIS
@DF-RKS iter 198: -2703.68139491100919 -1.03505e-06 1.37146e-06 DIIS
@DF-RKS iter 199: -2703.68139402387942 8.87130e-07 6.80764e-07 DIIS
@DF-RKS iter 200: -2703.68139375724968 2.66630e-07 5.65300e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176200}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Saturday, 12 October 2024 10:27PM
Process ID: 378
Host: openff-qca-qm-jw-phos-dc7495cbc-2v678
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-10.70736448863237, -4.6919776364334345, -1.940383530790952, -9.126716491444713,
-2.987332896200909, -0.7262154631074129, -9.891068834267532, -0.5826714467513838,
-0.4920128924415846, -8.30233395863969, 1.06060083670547, 0.7008093289365125,
-6.041051713665533, 0.5777665847834439, 1.6932442846618903, -5.341569215559863,
-1.836608810063431, 1.432739227303859, -6.773035413454969, -3.7384934169786006,
0.23947326251784615, -5.503328313034374, -6.034601021625379, 0.27034872844153274,
-3.362963180943001, -5.477257631522516, 1.4612709062077402, -3.13879524345583,
-3.005702812192395, 2.217819203381973, -0.9608280316899308, -1.8944932783576074,
3.5771727389132835, -0.1597189962730621, -3.419156552431088, 4.746855657193128,
1.009049078878784, -0.7680979375281407, 1.8298541827797206, 2.6640630352009658,
-2.694612149835126, 0.8987456460465799, 0.0811965460020288, 0.16815480543801073,
0.22379102747957955, 2.2952241314492188, 1.2162067416833797, 3.5238193645062372,
4.00725568801185, -0.10658431108519882, 5.071628103145814, 6.365125627213353,
1.4424547188099122, 6.697768320865406, 7.693337071377549, -0.7971153243567528,
8.005641943066186, 4.958236632125774, 3.2700113472104584, 8.44916818690237, 7.89229789508358,
2.68886686753385, 4.533924191437504, 3.3249705326194596, 2.693577180337825, 2.49065224789145,
-0.0453771215363186, 2.220628699806196, 4.992781121957291, -1.401094136476739,
4.396946154261555, 3.6232033392000838, -3.6500511718757456, 5.16067578268089,
4.925419196296017, -5.513110445717034, 7.274172568655237, 3.539655849650981,
-4.178791832630398, 10.067759060801142, 4.033955832505946, -3.5098315543548377,
11.888109095976452, 6.5026913818655405, -2.175691988674098, 14.209438671458326,
4.810490789767441, -0.018768763901503113, 13.531300378346886, 3.366417764162053,
-1.4800747313188976, 10.7100868083854, 8.097845252276846, -5.86817696685458,
13.010036577960333, 7.636373260535701, -8.025805113825708, 7.170207578806111,
4.8739178323050405, -5.343345105687281, 6.857094972292729, 0.7060892349639648,
0.44243410027949026, 2.719027966974122, 6.933408406263944, -1.8179606001840978,
0.0763475415956824, 5.105774143034335, -12.42390157338612, -4.107382750179596,
-2.52420659196938, -10.216525835076913, -6.528101029573103, -2.054900693011813,
-8.942064180725362, 3.00741268942134, 0.869059531360002, -1.865706363063651,
-6.816786423357853, 1.844600539818712, 3.8772148374734114, -1.848336410401266,
-0.178948423894, -1.9871120711816679, 3.69975341736632, 1.7630143644990197,
-0.12719118720520245, 6.012734531508385, 3.391290556719398, 0.6472671946342212,
15.225948305318974, 2.3611288526056953, -0.5024110754869938, 12.050167245462378,
1.9994260893438307, 1.4850899014752572, 12.825769701244958, 4.607657218194997],
'id': 122268032,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmptkmwzsjr_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-2v678
*** at Sat Oct 12 22:27:03 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -10.707364488632 -4.691977636433 -1.940383530791 14.003074004430
C -9.126716491445 -2.987332896201 -0.726215463107 12.000000000000
N -9.891068834268 -0.582671446751 -0.492012892442 14.003074004430
C -8.302333958640 1.060600836705 0.700809328937 12.000000000000
N -6.041051713666 0.577766584783 1.693244284662 14.003074004430
C -5.341569215560 -1.836608810063 1.432739227304 12.000000000000
C -6.773035413455 -3.738493416979 0.239473262518 12.000000000000
N -5.503328313034 -6.034601021625 0.270348728442 14.003074004430
C -3.362963180943 -5.477257631523 1.461270906208 12.000000000000
N -3.138795243456 -3.005702812192 2.217819203382 14.003074004430
C -0.960828031690 -1.894493278358 3.577172738913 12.000000000000
H -0.159718996273 -3.419156552431 4.746855657193 1.007825032230
C 1.009049078879 -0.768097937528 1.829854182780 12.000000000000
O 2.664063035201 -2.694612149835 0.898745646047 15.994914619570
H 0.081196546002 0.168154805438 0.223791027480 1.007825032230
C 2.295224131449 1.216206741683 3.523819364506 12.000000000000
O 4.007255688012 -0.106584311085 5.071628103146 15.994914619570
P 6.365125627213 1.442454718810 6.697768320865 30.973761998420
O 7.693337071378 -0.797115324357 8.005641943066 15.994914619570
O 4.958236632126 3.270011347210 8.449168186902 15.994914619570
O 7.892297895084 2.688866867534 4.533924191438 15.994914619570
H 3.324970532619 2.693577180338 2.490652247891 1.007825032230
C -0.045377121536 2.220628699806 4.992781121957 12.000000000000
C -1.401094136477 4.396946154262 3.623203339200 12.000000000000
O -3.650051171876 5.160675782681 4.925419196296 15.994914619570
P -5.513110445717 7.274172568655 3.539655849651 30.973761998420
O -4.178791832630 10.067759060801 4.033955832506 15.994914619570
P -3.509831554355 11.888109095976 6.502691381866 30.973761998420
O -2.175691988674 14.209438671458 4.810490789767 15.994914619570
C -0.018768763902 13.531300378347 3.366417764162 12.000000000000
O -1.480074731319 10.710086808385 8.097845252277 15.994914619570
O -5.868176966855 13.010036577960 7.636373260536 15.994914619570
O -8.025805113826 7.170207578806 4.873917832305 15.994914619570
O -5.343345105687 6.8570
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 237 | 46 | 0 | 35 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20420 | 92 | 17 | 113 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175495, 137175673, 137190303, 137230744, 137589884, 137706489, 137868191,
138121478, 138252264, 138261902, 138306029, 138306030, 138329292, 138334756,
138486731, 138495987, 138528271, 138531002}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 13 October 2024 10:39PM
Process ID: 378
Host: openff-qca-qm-jw-phos-dc7495cbc-2v678
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-10.707372148099696, -4.691970258812514, -1.9403843909370506, -9.126743127986028,
-2.9873095160240593, -0.726206612503362, -9.891074616067334, -0.5826358282104566,
-0.4919545305356072, -8.302321658378935, 1.060616299022444, 0.7008874581149144,
-6.041024079845313, 0.577753443317724, 1.6933040464005515, -5.341549102630118,
-1.8366266562553026, 1.4327572444030061, -6.773045651823969, -3.73848574740042,
0.23946506354501904, -5.503337604048245, -6.034600316085932, 0.27030404156851123,
-3.3629512678408293, -5.4772950350700915, 1.4612250343806599, -3.138773626177225,
-3.0057463346875566, 2.217804778498068, -0.9608139713336622, -1.8945260584243928,
3.5771607753687804, -0.1596872330935103, -3.4191856931238442, 4.746846146892795,
1.0090459583754274, -0.7680929113097146, 1.8298485944469942, 2.664093890379469,
-2.69457236163964, 0.898735110843477, 0.08117945176306103, 0.1681533297218895,
0.22378654513269974, 2.2951928995992876, 1.2162263133914013, 3.5238182485797034,
4.0072527456487155, -0.10653458794458744, 5.071631851361206, 6.365093137515233,
1.4425429908416494, 6.697769998379714, 7.693339204364974, -0.7970009883446438,
8.005654529679873, 4.958175864911997, 3.2700844840178287, 8.449165387433348,
7.892255072148174, 2.68897925638367, 4.533931806311891, 3.3249210513308736,
2.6936187509812717, 2.490659507017136, -0.0454284668723096, 2.2206039977892407,
4.992786333343547, -1.4011584050170272, 4.396920749666079, 3.623209458746977,
-3.6501226389523063, 5.16066612031821, 4.925403793396926, -5.513129680188917,
7.2741929406289465, 3.539612675351631, -4.178761365467568, 10.067754006848675,
4.033927654913636, -3.509786092055682, 11.888074364264703, 6.502680685265025,
-2.1756028641854264, 14.209395580249142, 4.810506692895396, -0.018686707271008476,
13.531238773457307, 3.36643195223044, -1.4800551319518052, 10.709999247066067,
8.097832704094149, -5.868126319237257, 13.010016745276902, 7.6363653679167465,
-8.025848412711964, 7.17028944594109, 4.8738438980648295, -5.343332612829409,
6.857104214747543, 0.7060454834707822, 0.442369990296354, 2.719007625642846,
6.933421471751694, -1.8179813515369578, 0.07630095730762451, 5.105770185313752,
-12.423921790889873, -4.107398306655771, -2.5242050168638226, -10.216503535191926,
-6.528089812938454, -2.0549139720368044, -8.942045316837795, 3.0074327625955255,
0.8691742138815164, -1.8656985807836965, -6.816841174858178, 1.844525909572813,
3.8772275306718136, -1.8482747784603282, -0.17896537280996289, -1.987166032715069,
3.699730454521287, 1.7630106758959905, -0.12726001972270595, 6.012718485021051,
3.391309408400213, 0.6473829069908159, 15.225883817794877, 2.3611588900765987,
-0.5023535015721046, 12.050122934343364, 1.9994261969376224, 1.4851552241232413,
12.825671247362015, 4.607673952286426],
'id': 122268032,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmprcwu6jh7_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-2v678
*** at Sun Oct 13 22:39:38 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -10.707372148100 -4.691970258813 -1.940384390937 14.003074004430
C -9.126743127986 -2.987309516024 -0.726206612503 12.000000000000
N -9.891074616067 -0.582635828210 -0.491954530536 14.003074004430
C -8.302321658379 1.060616299022 0.700887458115 12.000000000000
N -6.041024079845 0.577753443318 1.693304046401 14.003074004430
C -5.341549102630 -1.836626656255 1.432757244403 12.000000000000
C -6.773045651824 -3.738485747400 0.239465063545 12.000000000000
N -5.503337604048 -6.034600316086 0.270304041569 14.003074004430
C -3.362951267841 -5.477295035070 1.461225034381 12.000000000000
N -3.138773626177 -3.005746334688 2.217804778498 14.003074004430
C -0.960813971334 -1.894526058424 3.577160775369 12.000000000000
H -0.159687233094 -3.419185693124 4.746846146893 1.007825032230
C 1.009045958375 -0.768092911310 1.829848594447 12.000000000000
O 2.664093890379 -2.694572361640 0.898735110843 15.994914619570
H 0.081179451763 0.168153329722 0.223786545133 1.007825032230
C 2.295192899599 1.216226313391 3.523818248580 12.000000000000
O 4.007252745649 -0.106534587945 5.071631851361 15.994914619570
P 6.365093137515 1.442542990842 6.697769998380 30.973761998420
O 7.693339204365 -0.797000988345 8.005654529680 15.994914619570
O 4.958175864912 3.270084484018 8.449165387433 15.994914619570
O 7.892255072148 2.688979256384 4.533931806312 15.994914619570
H 3.324921051331 2.693618750981 2.490659507017 1.007825032230
C -0.045428466872 2.220603997789 4.992786333344 12.000000000000
C -1.401158405017 4.396920749666 3.623209458747 12.000000000000
O -3.650122638952 5.160666120318 4.925403793397 15.994914619570
P -5.513129680189 7.274192940629 3.539612675352 30.973761998420
O -4.178761365468 10.067754006849 4.033927654914 15.994914619570
P -3.509786092056 11.888074364265 6.502680685265 30.973761998420
O -2.175602864185 14.209395580249 4.810506692895 15.994914619570
C -0.018686707271 13.531238773457 3.366431952230 12.000000000000
O -1.480055131952 10.709999247066 8.097832704094 15.994914619570
O -5.868126319237 13.010016745277 7.636365367917 15.994914619570
O -8.025848412712 7.170289445941 4.873843898065 15.994914619570
O -5.343332612829 6.857104214748 0.706045483471 15.994914619570
H 0.442369990296 2.719007625643 6.933421471752 1.007825032230
O -1.817981351537 0.076300957308 5.105770185314 15.994914619570
H -12.423921790890 -4.107398306656 -2.524205016864 1.007825032230
H -10.216503535192 -6.528089812938 -2.054913972037 1.007825032230
H -8.942045316838 3.007432762596 0.869174213882 1.007825032230
H -1.865698580784 -6.816841174858 1.844525909573 1.007825032230
H 3.877227530672 -1.848274778460 -0.178965372810 1.007825032230
H -1.987166032715 3.699730454521 1.763010675896 1.007825032230
H -0.127260019723 6.012718485021 3.391309408400 1.007825032230
H 0.647382906991 15.225883817795 2.361158890077 1.007825032230
H -0.502353501572 12.050122934343 1.999426196938 1.007825032230
H 1.485155224123 12.825671247362 4.607673952286 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00311 B = 0.00176 C = 0.00134 [cm^-1]
Rotational constants: A = 93.18339 B = 52.61605 C = 40.14128 [MHz]
Nuclear repulsion = 4165.538950498170379
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 938702
Total Blocks = 6615
Max Points = 256
Max Functions = 314
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.425 GiB; user supplied 18.691 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 19139
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 34.9066
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.309 [GiB].
Minimum eigenvalue in the overlap matrix is 8.9144180181E-04.
Reciprocal condition number of the overlap matrix is 1.2641724497E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2703.06659382886801 -2.70307e+03 0.00000e+00
@DF-RKS iter 1: -2701.14703883077937 1.91955e+00 4.78341e-03 DIIS/ADIIS
@DF-RKS iter 2: -2679.91043830788794 2.12366e+01 9.79699e-03 DIIS/ADIIS
@DF-RKS iter 3: -2669.53231898587183 1.03781e+01 1.01144e-02 DIIS/ADIIS
@DF-RKS iter 4: -2703.14485185130616 -3.36125e+01 2.03271e-03 DIIS/ADIIS
@DF-RKS iter 5: -2703.43097146690116 -2.86120e-01 1.29365e-03 DIIS/ADIIS
@DF-RKS iter 6: -2703.60628884878633 -1.75317e-01 4.89183e-04 DIIS/ADIIS
@DF-RKS iter 7: -2703.62043555231548 -1.41467e-02 4.06013e-04 DIIS/ADIIS
@DF-RKS iter 8: -2703.63972870313319 -1.92932e-02 1.59457e-04 DIIS/ADIIS
@DF-RKS iter 9: -2703.64218475550206 -2.45605e-03 7.22069e-05 DIIS
@DF-RKS iter 10: -2703.64276144416544 -5.76689e-04 2.13114e-05 DIIS
@DF-RKS iter 11: -2703.64280219379452 -4.07496e-05 9.38951e-06 DIIS
@DF-RKS iter 12: -2703.64281094753369 -8.75374e-06 2.52867e-06 DIIS
@DF-RKS iter 13: -2703.64281175251563 -8.04982e-07 9.49717e-07 DIIS
@DF-RKS iter 14: -2703.64281205047519 -2.97960e-07 3.10950e-07 DIIS
@DF-RKS iter 15: -2703.64281229856442 -2.48089e-07 1.83614e-07 DIIS
@DF-RKS iter 16: -2703.64281255627748 -2.57713e-07 1.52268e-07 DIIS
@DF-RKS iter 17: -2703.64281275108760 -1.94810e-07 1.57688e-07 DIIS
@DF-RKS iter 18: -2703.64281299108507 -2.39997e-07 1.70817e-07 DIIS
@DF-RKS iter 19: -2703.64281285204788 1.39037e-07 1.49332e-07 DIIS
@DF-RKS iter 20: -2703.64281278026374 7.17841e-08 1.48962e-07 DIIS
@DF-RKS iter 21: -2703.64281297481557 -1.94552e-07 1.54538e-07 DIIS
@DF-RKS iter 22: -2703.64281318181111 -2.06996e-07 1.68245e-07 DIIS
@DF-RKS iter 23: -2703.64281119152383 1.99029e-06 3.77796e-07 DIIS
@DF-RKS iter 24: -2703.64281093014188 2.61382e-07 4.44877e-07 DIIS
@DF-RKS iter 25: -2703.64281069621029 2.33932e-07 6.82252e-07 DIIS
@DF-RKS iter 26: -2703.64280961941358 1.07680e-06 1.30578e-06 DIIS
@DF-RKS iter 27: -2703.64280988277415 -2.63361e-07 1.29567e-06 DIIS
@DF-RKS iter 28: -2703.64281046886708 -5.86093e-07 6.98873e-07 DIIS
@DF-RKS iter 29: -2703.64280949498834 9.73879e-07 1.51349e-06 DIIS
@DF-RKS iter 30: -2703.64281033871839 -8.43730e-07 1.12430e-06 DIIS
@DF-RKS iter 31: -2703.64280952866102 8.10057e-07 2.34268e-06 DIIS
@DF-RKS iter 32: -2703.64280983675962 -3.08099e-07 1.96317e-06 DIIS
@DF-RKS iter 33: -2703.64281032901272 -4.92253e-07 1.02891e-07 DIIS
@DF-RKS iter 34: -2703.64281002144617 3.07567e-07 1.26667e-07 DIIS
@DF-RKS iter 35: -2703.64280914683786 8.74608e-07 8.26194e-07 DIIS
@DF-RKS iter 36: -2703.64280959260077 -4.45763e-07 1.54759e-07 DIIS
@DF-RKS iter 37: -2703.64280953471189 5.78889e-08 9.89963e-08 DIIS
@DF-RKS iter 38: -2703.64280936948717 1.65225e-07 2.90329e-07 DIIS
@DF-RKS iter 39: -2703.64280942770029 -5.82131e-08 1.89175e-07 DIIS
@DF-RKS iter 40: -2703.64280926540505 1.62295e-07 3.30961e-07 DIIS
@DF-RKS iter 41: -2703.64280978056331 -5.15158e-07 1.20213e-07 DIIS
@DF-RKS iter 42: -2703.64280971515518 6.54081e-08 1.16079e-07 DIIS
@DF-RKS iter 43: -2703.64280926360880 4.51546e-07 2.91996e-07 DIIS
@DF-RKS iter 44: -2703.64280999512857 -7.31520e-07 1.94070e-07 DIIS
@DF-RKS iter 45: -2703.64280987918528 1.15943e-07 1.32163e-07 DIIS
@DF-RKS iter 46: -2703.64280934665521 5.32530e-07 2.03600e-07 DIIS
@DF-RKS iter 47: -2703.64280480972047 4.53693e-06 2.28360e-06 DIIS
@DF-RKS iter 48: -2703.64280867694470 -3.86722e-06 6.99900e-07 DIIS
@DF-RKS iter 49: -2703.64280905878877 -3.81844e-07 4.23049e-07 DIIS
@DF-RKS iter 50: -2703.64280910524440 -4.64556e-08 3.73452e-07 DIIS
@DF-RKS iter 51: -2703.64280919332577 -8.80814e-08 2.89351e-07 DIIS
@DF-RKS iter 52: -2703.64280885725020 3.36076e-07 4.98151e-07 DIIS
@DF-RKS iter 53: -2703.64280893802515 -8.07750e-08 4.46132e-07 DIIS
@DF-RKS iter 54: -2703.64280920875535 -2.70730e-07 2.37843e-07 DIIS
@DF-RKS iter 55: -2703.64280939645369 -1.87698e-07 1.09578e-07 DIIS
@DF-RKS iter 56: -2703.64280935198894 4.44647e-08 1.28795e-07 DIIS
@DF-RKS iter 57: -2703.64280933404143 1.79475e-08 1.34421e-07 DIIS
@DF-RKS iter 58: -2703.64280948345095 -1.49410e-07 1.45636e-07 DIIS
@DF-RKS iter 59: -2703.64280974443500 -2.60984e-07 2.46947e-07 DIIS
@DF-RKS iter 60: -2703.64281000407846 -2.59643e-07 4.17960e-07 DIIS
@DF-RKS iter 61: -2703.64281011035064 -1.06272e-07 4.74673e-07 DIIS
@DF-RKS iter 62: -2703.64281086081382 -7.50463e-07 1.05332e-06 DIIS
@DF-RKS iter 63: -2703.64281128487983 -4.24066e-07 1.49577e-06 DIIS
@DF-RKS iter 64: -2703.64281039867728 8.86203e-07 6.63546e-07 DIIS
@DF-RKS iter 65: -2703.64281121507929 -8.16402e-07 1.55471e-06 DIIS
@DF-RKS iter 66: -2703.64280611467166 5.10041e-06 1.60660e-06 DIIS
@DF-RKS iter 67: -2703.64280933076998 -3.21610e-06 1.81679e-07 DIIS
@DF-RKS iter 68: -2703.64280961007989 -2.79310e-07 2.05308e-07 DIIS
@DF-RKS iter 69: -2703.64280938830188 2.21778e-07 3.03496e-07 DIIS
@DF-RKS iter 70: -2703.64280934083354 4.74683e-08 3.33486e-07 DIIS
@DF-RKS iter 71: -2703.64280933556893 5.26461e-09 3.41610e-07 DIIS
@DF-RKS iter 72: -2703.64280937531385 -3.97449e-08 3.19543e-07 DIIS
@DF-RKS iter 73: -2703.64280937443891 8.74934e-10 3.19697e-07 DIIS
@DF-RKS iter 74: -2703.64280939667287 -2.22340e-08 3.14249e-07 DIIS
@DF-RKS iter 75: -2703.64280940213803 -5.46515e-09 3.13248e-07 DIIS
@DF-RKS iter 76: -2703.64280930736049 9.47775e-08 2.04197e-07 DIIS
@DF-RKS iter 77: -2703.64281009547767 -7.88117e-07 5.14861e-07 DIIS
@DF-RKS iter 78: -2703.64280973764653 3.57831e-07 3.52345e-07 DIIS
@DF-RKS iter 79: -2703.64280965763965 8.00069e-08 3.76168e-07 DIIS
@DF-RKS iter 80: -2703.64280969527363 -3.76340e-08 3.86407e-07 DIIS
@DF-RKS iter 81: -2703.64280963782630 5.74473e-08 3.71473e-07 DIIS
@DF-RKS iter 82: -2703.64280961528766 2.25386e-08 3.56807e-07 DIIS
@DF-RKS iter 83: -2703.64280959209464 2.31930e-08 3.61933e-07 DIIS
@DF-RKS iter 84: -2703.64280921761565 3.74479e-07 5.71699e-07 DIIS
@DF-RKS iter 85: -2703.64280912967433 8.79413e-08 6.46128e-07 DIIS
@DF-RKS iter 86: -2703.64280918883787 -5.91635e-08 5.89714e-07 DIIS
@DF-RKS iter 87: -2703.64280940066601 -2.11828e-07 3.81133e-07 DIIS
@DF-RKS iter 88: -2703.64280939101673 9.64928e-09 2.57771e-07 DIIS
@DF-RKS iter 89: -2703.64280944166012 -5.06434e-08 2.45785e-07 DIIS
@DF-RKS iter 90: -2703.64280953563048 -9.39704e-08 2.57922e-07 DIIS
@DF-RKS iter 91: -2703.64280966526348 -1.29633e-07 2.25265e-07 DIIS
@DF-RKS iter 92: -2703.64280971246808 -4.72046e-08 2.29531e-07 DIIS
@DF-RKS iter 93: -2703.64281007541877 -3.62951e-07 4.55661e-07 DIIS
@DF-RKS iter 94: -2703.64280953524394 5.40175e-07 2.94560e-07 DIIS
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@DF-RKS iter 187: -2703.64280975025758 2.34500e-07 3.96856e-07 DIIS
@DF-RKS iter 188: -2703.64280980399735 -5.37398e-08 4.35285e-07 DIIS
@DF-RKS iter 189: -2703.64280976090186 4.30955e-08 4.07622e-07 DIIS
@DF-RKS iter 190: -2703.64280854838580 1.21252e-06 6.51890e-07 DIIS
@DF-RKS iter 191: -2703.64281168627986 -3.13789e-06 4.44342e-06 DIIS
@DF-RKS iter 192: -2703.64280938317188 2.30311e-06 3.30139e-07 DIIS
@DF-RKS iter 193: -2703.64280932622023 5.69516e-08 3.46806e-07 DIIS
@DF-RKS iter 194: -2703.64280961034046 -2.84120e-07 3.34625e-07 DIIS
@DF-RKS iter 195: -2703.64280930856467 3.01776e-07 3.33426e-07 DIIS
@DF-RKS iter 196: -2703.64280852104002 7.87525e-07 7.10493e-07 DIIS
@DF-RKS iter 197: -2703.64281005447765 -1.53344e-06 6.37035e-07 DIIS
@DF-RKS iter 198: -2703.64281034332771 -2.88850e-07 9.10024e-07 DIIS
@DF-RKS iter 199: -2703.64280996508296 3.78245e-07 5.59257e-07 DIIS
@DF-RKS iter 200: -2703.64280976565578 1.99427e-07 4.06463e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176166}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 13 October 2024 10:24PM
Process ID: 228
Host: openff-qca-qm-jw-phos-dc7495cbc-2v678
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.023454583073729, -8.292234982861482, -2.174262268995516, -6.194390164577607,
-7.919611428354436, -0.35209036778779607, -5.485455042570496, -9.917069929895309,
1.051885912208392, -3.713669955319619, -9.44988133801959, 2.8507916716431243,
-2.5217159574233503, -7.3102958538186, 3.411699189840557, -3.2285211205337694,
-5.349005489932991, 1.9390816956438452, -5.111781081038762, -5.537285766220909,
0.056508773049254085, -5.5244620211647595, -3.22989561476239, -1.0845178548348864,
-3.9112407719936186, -1.7090805345407891, 0.08776495372218493, -2.4667182502499565,
-2.8651246392598617, 1.9349086643142395, -0.5578019706286458, -1.6392071368805992,
3.6121376660825164, -0.1328307767412852, -2.9990639319281116, 5.107266308335476,
1.942770791641423, -0.9579694381738926, 2.2937256772674823, 3.459508366654152,
-3.168900055863639, 2.002990981528383, 1.585337819921658, -0.078595503026925,
0.44897073805358745, 2.8869715867589174, 1.0485904038776224, 4.202635643194009,
3.516264685746531, -0.24588376084945, 6.3789444365904515, 5.642790596155882,
1.129892221982906, 8.699694581438797, 5.7969546498494156, -1.0626915704829638,
10.594792238211397, 4.196434972942123, 3.493301249741465, 9.584759008252563,
8.036961463137395, 1.6169955024666716, 7.120272282371158, 4.431035049427974,
2.2179417805990553, 3.4355063937952406, 0.4266264577079361, 2.6325807693076055,
4.452621349974975, -0.5498647842113282, 4.338831204404589, 2.2852443888669622,
1.0744432504449553, 6.345886138619813, 1.5684552578031365, -0.16871011533497365,
8.550483951704972, -0.38313344441954245, -0.7450576209805153, 6.619351923293946,
-2.8162391848696102, -1.9836396934257063, 6.498733787451216, -5.67260937228039,
-1.1763234432946472, 3.432636950291948, -6.203052636406593, 1.4419670081896847,
2.8802466426583644, -6.0691897022534596, -0.5069415435137036, 8.116473875822194,
-7.503933719365624, -4.825446164914362, 6.499576309301658, -5.65014808171885,
1.9529585841746182, 10.337081462878297, -0.9832763619518738, -2.6441045946201713,
9.459999993252778, 0.6949942182647126, 0.4750356876097039, 3.5729630747152883,
6.289138476933582, -1.579567136391702, 0.6209193152983344, 4.558829571337254,
-8.405999027124519, -10.091773833743032, -2.672194274427175, -8.216740773632877,
-6.886384020054554, -3.4519284397447367, -3.200970578014668, -11.0893508169833,
3.9923225959513577, -3.672001053361754, 0.27698833738417583, -0.3356045596852421,
5.171020277616327, -2.633984720780333, 2.3860622907428093, -2.381410171658132,
5.087280172149411, 2.9204400662995185, -0.9547624200171021, 3.1846945844482515,
0.6127417334418581, 1.6728690688935017, 0.8429765632968392, -6.411602395773812,
2.214104845920123, 3.3360509757931616, -4.198378965576852, 2.515382409440603,
3.9529875567440125, -7.493217791844772],
'id': 122268031,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp1wf99q1f_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-2v678
*** at Sun Oct 13 22:24:14 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.023454583074 -8.292234982861 -2.174262268996 14.003074004430
C -6.194390164578 -7.919611428354 -0.352090367788 12.000000000000
N -5.485455042570 -9.917069929895 1.051885912208 14.003074004430
C -3.713669955320 -9.449881338020 2.850791671643 12.000000000000
N -2.521715957423 -7.310295853819 3.411699189841 14.003074004430
C -3.228521120534 -5.349005489933 1.939081695644 12.000000000000
C -5.111781081039 -5.537285766221 0.056508773049 12.000000000000
N -5.524462021165 -3.229895614762 -1.084517854835 14.003074004430
C -3.911240771994 -1.709080534541 0.087764953722 12.000000000000
N -2.466718250250 -2.865124639260 1.934908664314 14.003074004430
C -0.557801970629 -1.639207136881 3.612137666083 12.000000000000
H -0.132830776741 -2.999063931928 5.107266308335 1.007825032230
C 1.942770791641 -0.957969438174 2.293725677267 12.000000000000
O 3.459508366654 -3.168900055864 2.002990981528 15.994914619570
H 1.585337819922 -0.078595503027 0.448970738054 1.007825032230
C 2.886971586759 1.048590403878 4.202635643194 12.000000000000
O 3.516264685747 -0.245883760849 6.378944436590 15.994914619570
P 5.642790596156 1.129892221983 8.699694581439 30.973761998420
O 5.796954649849 -1.062691570483 10.594792238211 15.994914619570
O 4.196434972942 3.493301249741 9.584759008253 15.994914619570
O 8.036961463137 1.616995502467 7.120272282371 15.994914619570
H 4.431035049428 2.217941780599 3.435506393795 1.007825032230
C 0.426626457708 2.632580769308 4.452621349975 12.000000000000
C -0.549864784211 4.338831204405 2.285244388867 12.000000000000
O 1.074443250445 6.345886138620 1.568455257803 15.994914619570
P -0.168710115335 8.550483951705 -0.383133444420 30.973761998420
O -0.745057620981 6.619351923294 -2.816239184870 15.994914619570
P -1.983639693426 6.498733787451 -5.672609372280 30.973761998420
O -1.176323443295 3.432636950292 -6.203052636407 15.994914619570
C 1.441967008190 2.880246642658 -6.069189702253 12.000000000000
O -0.506941543514 8.116473875822 -7.503933719366 15.994914619570
O -4.825446164914 6.499576309302 -5.650148081719 15.994914619570
O 1.952958584175 10.337081462878 -0.983276361952 15.
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 237 | 49 | 0 | 32 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20428 | 105 | 9 | 108 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 17
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175673, 137190303, 137230744, 137589884, 137706489, 137868191, 138112638,
138136308, 138252264, 138261902, 138329292, 138334756, 138430410, 138495987,
138528271, 138531002, 138531003}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Tuesday, 15 October 2024 01:51AM
Process ID: 378
Host: openff-qca-qm-jw-phos-dc7495cbc-bf92g
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-10.707365985037702, -4.69197663199409, -1.9403873426851344, -9.1267303212787,
-2.9873223819948143, -0.7262131752531765, -9.891076639556834, -0.5826577336608365,
-0.49197633726595486, -8.302336997179612, 1.060605548255944, 0.7008570003929173,
-6.041044060111318, 0.5777605344437168, 1.6932776304196322, -5.341563777942128,
-1.8366154932806387, 1.4327402837485177, -6.773039755882418, -3.7384875432357556,
0.23945893512608102, -5.503325594231058, -6.034595283486585, 0.2703074721420281,
-3.3629496531314147, -5.4772711513206955, 1.4612274472279019, -3.1387856251452297,
-3.0057203262297696, 2.2177974018721653, -0.9608232685786557, -1.894508243050056,
3.5771544630097307, -0.15970495238261906, -3.419174930820393, 4.746832650582874,
1.009047985897379, -0.7680837189666195, 1.8298459728912653, 2.6640823292748674,
-2.6945744422121427, 0.898728753808009, 0.08119085104433361, 0.16817370506468804,
0.22378674149692, 2.295206830313719, 1.2162197641944574, 3.5238257737113834,
4.007250655420446, -0.10656671477658856, 5.071632381622976, 6.365107546066562,
1.4424749343150776, 6.697786857157549, 7.693328858095357, -0.7970963536607498,
8.005652421922063, 4.958205044034293, 3.270015491012254, 8.449196894055786,
7.892282318079805, 2.688911643827101, 4.533956080021244, 3.3249465034898296,
2.6936066697621093, 2.4906721135452172, -0.04540280499404621, 2.220610107664647,
4.9927932521471545, -1.4011254645278783, 4.396933275028316, 3.6232220450903316,
-3.650086956645288, 5.160669414754061, 4.92542561178672, -5.513118415265894,
7.274182151331118, 3.5396459109176086, -4.178775840197983, 10.067757225930523,
4.033947185467982, -3.5098043537406163, 11.888102723714681, 6.502682178696256,
-2.175647658065619, 14.209420936601607, 4.810481358915622, -0.01873080154069538,
13.531267844409623, 3.3664056487640757, -1.480056367589761, 10.710061903806936,
8.097836761097769, -5.8681454182704735, 13.010041773445613, 7.63636554504609,
-8.025825463872286, 7.170248958959085, 4.873892096799977, -5.343337076512103,
6.857096195702429, 0.7060794166475741, 0.44240214010886564, 2.7190011159058014,
6.93342774117777, -1.8179752339890394, 0.07631940269103407, 5.105770064167745,
-12.423911888424845, -4.107397529681815, -2.524204121423595, -10.216508028891129,
-6.5280962187842615, -2.054916911473513, -8.942068813253096, 3.007416723141054,
0.8691324519720389, -1.865689778775215, -6.816804722500004, 1.8445382214761592,
3.877226468198321, -1.8482797488342353, -0.1789612846565815, -1.987135937364061,
3.699745919826188, 1.763025964903761, -0.12722390275671444, 6.012726649866058,
3.3913211740048546, 0.647318888823598, 15.225910104073323, 2.3611154610864076,
-0.5023878242289217, 12.050136914930285, 1.999414755837821, 1.485122678868934,
12.825725000681837, 4.60764629764457],
'id': 122268032,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpbcb6t5ll_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-bf92g
*** at Tue Oct 15 01:51:03 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -10.707365985038 -4.691976631994 -1.940387342685 14.003074004430
C -9.126730321279 -2.987322381995 -0.726213175253 12.000000000000
N -9.891076639557 -0.582657733661 -0.491976337266 14.003074004430
C -8.302336997180 1.060605548256 0.700857000393 12.000000000000
N -6.041044060111 0.577760534444 1.693277630420 14.003074004430
C -5.341563777942 -1.836615493281 1.432740283749 12.000000000000
C -6.773039755882 -3.738487543236 0.239458935126 12.000000000000
N -5.503325594231 -6.034595283487 0.270307472142 14.003074004430
C -3.362949653131 -5.477271151321 1.461227447228 12.000000000000
N -3.138785625145 -3.005720326230 2.217797401872 14.003074004430
C -0.960823268579 -1.894508243050 3.577154463010 12.000000000000
H -0.159704952383 -3.419174930820 4.746832650583 1.007825032230
C 1.009047985897 -0.768083718967 1.829845972891 12.000000000000
O 2.664082329275 -2.694574442212 0.898728753808 15.994914619570
H 0.081190851044 0.168173705065 0.223786741497 1.007825032230
C 2.295206830314 1.216219764194 3.523825773711 12.000000000000
O 4.007250655420 -0.106566714777 5.071632381623 15.994914619570
P 6.365107546067 1.442474934315 6.697786857158 30.973761998420
O 7.693328858095 -0.797096353661 8.005652421922 15.994914619570
O 4.958205044034 3.270015491012 8.449196894056 15.994914619570
O 7.892282318080 2.688911643827 4.533956080021 15.994914619570
H 3.324946503490 2.693606669762 2.490672113545 1.007825032230
C -0.045402804994 2.220610107665 4.992793252147 12.000000000000
C -1.401125464528 4.396933275028 3.623222045090 12.000000000000
O -3.650086956645 5.160669414754 4.925425611787 15.994914619570
P -5.513118415266 7.274182151331 3.539645910918 30.973761998420
O -4.178775840198 10.067757225931 4.033947185468 15.994914619570
P -3.509804353741 11.888102723715 6.502682178696 30.973761998420
O -2.175647658066 14.209420936602 4.810481358916 15.994914619570
C -0.018730801541 13.531267844410 3.366405648764 12.000000000000
O -1.480056367590 10.710061903807 8.097836761098 15.994914619570
O -5.868145418270 13.010041773446 7.636365545046 15.994914619570
O -8.025825463872 7.170248958959 4.873892096800 15.994914619570
O -5.343337076512 6.857096195702 0.706079416648 15.994914619570
H 0.442402140109 2.719001115906 6.933427741178 1.007825032230
O -1.817975233989 0.076319402691 5.105770064168 15.994914619570
H -12.423911888425 -4.107397529682 -2.524204121424 1.007825032230
H -10.216508028891 -6.528096218784 -2.054916911474 1.007825032230
H -8.942068813253 3.007416723141 0.869132451972 1.007825032230
H -1.865689778775 -6.816804722500 1.844538221476 1.007825032230
H 3.877226468198 -1.848279748834 -0.178961284657 1.007825032230
H -1.987135937364 3.699745919826 1.763025964904 1.007825032230
H -0.127223902757 6.012726649866 3.391321174005 1.007825032230
H 0.647318888824 15.225910104073 2.361115461086 1.007825032230
H -0.502387824229 12.050136914930 1.999414755838 1.007825032230
H 1.485122678869 12.825725000682 4.607646297645 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00311 B = 0.00176 C = 0.00134 [cm^-1]
Rotational constants: A = 93.18323 B = 52.61592 C = 40.14122 [MHz]
Nuclear repulsion = 4165.537116475336006
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 938701
Total Blocks = 6615
Max Points = 256
Max Functions = 314
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.425 GiB; user supplied 18.690 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 19138
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 34.9066
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.310 [GiB].
Minimum eigenvalue in the overlap matrix is 8.9143052920E-04.
Reciprocal condition number of the overlap matrix is 1.2641560598E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2703.06663226621458 -2.70307e+03 0.00000e+00
@DF-RKS iter 1: -2701.14703826199957 1.91959e+00 4.78341e-03 ADIIS/DIIS
@DF-RKS iter 2: -2679.91073395865169 2.12363e+01 9.79704e-03 ADIIS/DIIS
@DF-RKS iter 3: -2669.53251971886084 1.03782e+01 1.01144e-02 ADIIS/DIIS
@DF-RKS iter 4: -2703.14487685290760 -3.36124e+01 2.03267e-03 ADIIS/DIIS
@DF-RKS iter 5: -2703.43097427317161 -2.86097e-01 1.29366e-03 ADIIS/DIIS
@DF-RKS iter 6: -2703.60629488355971 -1.75321e-01 4.89150e-04 ADIIS/DIIS
@DF-RKS iter 7: -2703.62043953181001 -1.41446e-02 4.05987e-04 ADIIS/DIIS
@DF-RKS iter 8: -2703.63973021463698 -1.92907e-02 1.59446e-04 ADIIS/DIIS
@DF-RKS iter 9: -2703.64218593270652 -2.45572e-03 7.22025e-05 DIIS
@DF-RKS iter 10: -2703.64276255198365 -5.76619e-04 2.13101e-05 DIIS
@DF-RKS iter 11: -2703.64280329631583 -4.07443e-05 9.38892e-06 DIIS
@DF-RKS iter 12: -2703.64281204882263 -8.75251e-06 2.52855e-06 DIIS
@DF-RKS iter 13: -2703.64281285360084 -8.04778e-07 9.49660e-07 DIIS
@DF-RKS iter 14: -2703.64281315137259 -2.97772e-07 3.10911e-07 DIIS
@DF-RKS iter 15: -2703.64281339921763 -2.47845e-07 1.83544e-07 DIIS
@DF-RKS iter 16: -2703.64281365665965 -2.57442e-07 1.52165e-07 DIIS
@DF-RKS iter 17: -2703.64281385145614 -1.94796e-07 1.57578e-07 DIIS
@DF-RKS iter 18: -2703.64281409206478 -2.40609e-07 1.70716e-07 DIIS
@DF-RKS iter 19: -2703.64281395378339 1.38281e-07 1.49245e-07 DIIS
@DF-RKS iter 20: -2703.64281388273230 7.10511e-08 1.48841e-07 DIIS
@DF-RKS iter 21: -2703.64281407989529 -1.97163e-07 1.54512e-07 DIIS
@DF-RKS iter 22: -2703.64281428926552 -2.09370e-07 1.68350e-07 DIIS
@DF-RKS iter 23: -2703.64281225964714 2.02962e-06 3.90397e-07 DIIS
@DF-RKS iter 24: -2703.64281202440634 2.35241e-07 4.51335e-07 DIIS
@DF-RKS iter 25: -2703.64281187227698 1.52129e-07 6.34265e-07 DIIS
@DF-RKS iter 26: -2703.64281099881237 8.73465e-07 1.02760e-06 DIIS
@DF-RKS iter 27: -2703.64281145563336 -4.56821e-07 7.62058e-07 DIIS
@DF-RKS iter 28: -2703.64281125535626 2.00277e-07 6.42767e-07 DIIS
@DF-RKS iter 29: -2703.64281049834153 7.57015e-07 1.37740e-06 DIIS
@DF-RKS iter 30: -2703.64281115357335 -6.55232e-07 5.78748e-07 DIIS
@DF-RKS iter 31: -2703.64281031278597 8.40787e-07 1.53991e-06 DIIS
@DF-RKS iter 32: -2703.64281037245473 -5.96688e-08 1.43249e-06 DIIS
@DF-RKS iter 33: -2703.64281122262355 -8.50169e-07 1.66418e-07 DIIS
@DF-RKS iter 34: -2703.64281137776061 -1.55137e-07 7.74107e-08 DIIS
@DF-RKS iter 35: -2703.64281084398135 5.33779e-07 2.31765e-07 DIIS
@DF-RKS iter 36: -2703.64281121769454 -3.73713e-07 9.43987e-08 DIIS
@DF-RKS iter 37: -2703.64281093498312 2.82711e-07 5.90685e-08 DIIS
@DF-RKS iter 38: -2703.64281039466141 5.40322e-07 4.62920e-07 DIIS
@DF-RKS iter 39: -2703.64281042498305 -3.03216e-08 2.74005e-07 DIIS
@DF-RKS iter 40: -2703.64280984910329 5.75880e-07 5.87948e-07 DIIS
@DF-RKS iter 41: -2703.64281134120301 -1.49210e-06 3.59207e-07 DIIS
@DF-RKS iter 42: -2703.64281351314230 -2.17194e-06 2.92933e-06 DIIS
@DF-RKS iter 43: -2703.64281205780253 1.45534e-06 1.13204e-06 DIIS
@DF-RKS iter 44: -2703.64281227033553 -2.12533e-07 1.15453e-06 DIIS
@DF-RKS iter 45: -2703.64281100663538 1.26370e-06 1.40049e-07 DIIS
@DF-RKS iter 46: -2703.64281091821886 8.84165e-08 2.76969e-07 DIIS
@DF-RKS iter 47: -2703.64281051534363 4.02875e-07 3.54486e-07 DIIS
@DF-RKS iter 48: -2703.64281045079997 6.45437e-08 4.48226e-07 DIIS
@DF-RKS iter 49: -2703.64281048685734 -3.60574e-08 4.53048e-07 DIIS
@DF-RKS iter 50: -2703.64281036397915 1.22878e-07 4.93904e-07 DIIS
@DF-RKS iter 51: -2703.64281036840976 -4.43060e-09 4.91174e-07 DIIS
@DF-RKS iter 52: -2703.64281073198345 -3.63574e-07 4.66069e-07 DIIS
@DF-RKS iter 53: -2703.64281099287655 -2.60893e-07 6.30810e-07 DIIS
@DF-RKS iter 54: -2703.64281070934339 2.83533e-07 3.98772e-07 DIIS
@DF-RKS iter 55: -2703.64281068173341 2.76100e-08 3.45778e-07 DIIS
@DF-RKS iter 56: -2703.64281058884944 9.28840e-08 3.61208e-07 DIIS
@DF-RKS iter 57: -2703.64281057962580 9.22364e-09 3.58383e-07 DIIS
@DF-RKS iter 58: -2703.64281060207713 -2.24513e-08 3.46017e-07 DIIS
@DF-RKS iter 59: -2703.64281058149027 2.05869e-08 3.51323e-07 DIIS
@DF-RKS iter 60: -2703.64281085454013 -2.73050e-07 3.23798e-07 DIIS
@DF-RKS iter 61: -2703.64281152147714 -6.66937e-07 8.29101e-07 DIIS
@DF-RKS iter 62: -2703.64280994004548 1.58143e-06 8.30512e-07 DIIS
@DF-RKS iter 63: -2703.64281067828233 -7.38237e-07 2.43601e-07 DIIS
@DF-RKS iter 64: -2703.64281089218048 -2.13898e-07 3.16301e-07 DIIS
@DF-RKS iter 65: -2703.64281068935861 2.02822e-07 2.29289e-07 DIIS
@DF-RKS iter 66: -2703.64281059441328 9.49453e-08 2.18837e-07 DIIS
@DF-RKS iter 67: -2703.64281083887909 -2.44466e-07 3.21972e-07 DIIS
@DF-RKS iter 68: -2703.64281186142398 -1.02254e-06 1.29584e-06 DIIS
@DF-RKS iter 69: -2703.64281068600940 1.17541e-06 2.44567e-07 DIIS
@DF-RKS iter 70: -2703.64280831405586 2.37195e-06 1.12604e-06 DIIS
@DF-RKS iter 71: -2703.64280979942578 -1.48537e-06 5.17713e-07 DIIS
@DF-RKS iter 72: -2703.64281026816889 -4.68743e-07 4.11592e-07 DIIS
@DF-RKS iter 73: -2703.64281035881913 -9.06502e-08 3.23741e-07 DIIS
@DF-RKS iter 74: -2703.64281047184750 -1.13028e-07 2.91906e-07 DIIS
@DF-RKS iter 75: -2703.64281043678920 3.50583e-08 3.04201e-07 DIIS
@DF-RKS iter 76: -2703.64281039265506 4.41341e-08 3.31389e-07 DIIS
@DF-RKS iter 77: -2703.64281049637793 -1.03723e-07 2.94971e-07 DIIS
@DF-RKS iter 78: -2703.64281049633701 4.09273e-11 3.04581e-07 DIIS
@DF-RKS iter 79: -2703.64281044133531 5.50017e-08 1.96544e-07 DIIS
@DF-RKS iter 80: -2703.64281008147782 3.59857e-07 3.46656e-07 DIIS
@DF-RKS iter 81: -2703.64281101049528 -9.29017e-07 3.75428e-07 DIIS
@DF-RKS iter 82: -2703.64281088321331 1.27282e-07 3.47422e-07 DIIS
@DF-RKS iter 83: -2703.64281068996070 1.93253e-07 3.37104e-07 DIIS
@DF-RKS iter 84: -2703.64281066871627 2.12444e-08 3.51747e-07 DIIS
@DF-RKS iter 85: -2703.64281067652064 -7.80437e-09 3.61880e-07 DIIS
@DF-RKS iter 86: -2703.64281067979346 -3.27282e-09 3.70440e-07 DIIS
@DF-RKS iter 87: -2703.64281054476987 1.35024e-07 2.68166e-07 DIIS
@DF-RKS iter 88: -2703.64281057799280 -3.32229e-08 2.67211e-07 DIIS
@DF-RKS iter 89: -2703.64281069240951 -1.14417e-07 2.95163e-07 DIIS
@DF-RKS iter 90: -2703.64281071718096 -2.47715e-08 3.01722e-07 DIIS
@DF-RKS iter 91: -2703.64280987197344 8.45208e-07 7.63808e-07 DIIS
@DF-RKS iter 92: -2703.64281065931800 -7.87345e-07 2.03546e-07 DIIS
@DF-RKS iter 93: -2703.64281066958529 -1.02673e-08 2.19265e-07 DIIS
@DF-RKS iter 94: -2703.64281065300747 1.65778e-08 2.18806e-07 DIIS
@DF-RKS iter 95: -2703.64281063461567 1.83918e-08 2.18324e-07 DIIS
@DF-RKS iter 96: -2703.64281058976030 4.48554e-08 2.23286e-07 DIIS
@DF-RKS iter 97: -2703.64281066500325 -7.52430e-08 2.08833e-07 DIIS
@DF-RKS iter 98: -2703.64281077474470 -1.09741e-07 2.25414e-07 DIIS
@DF-RKS iter 99: -2703.64281071731784 5.74269e-08 2.25794e-07 DIIS
@DF-RKS iter 100: -2703.64280999334642 7.23971e-07 5.49381e-07 DIIS
@DF-RKS iter 101: -2703.64280979827527 1.95071e-07 6.79648e-07 DIIS
@DF-RKS iter 102: -2703.64280783566619 1.96261e-06 1.51608e-06 DIIS
@DF-RKS iter 103: -2703.64281018855490 -2.35289e-06 4.17605e-07 DIIS
@DF-RKS iter 104: -2703.64281036838111 -1.79826e-07 3.21473e-07 DIIS
@DF-RKS iter 105: -2703.64281037758064 -9.19954e-09 3.14719e-07 DIIS
@DF-RKS iter 106: -2703.64281042821176 -5.06311e-08 2.84378e-07 DIIS
@DF-RKS iter 107: -2703.64281059555651 -1.67345e-07 2.16231e-07 DIIS
@DF-RKS iter 108: -2703.64281124734725 -6.51791e-07 4.88858e-07 DIIS
@DF-RKS iter 109: -2703.64281035138947 8.95958e-07 3.24647e-07 DIIS
@DF-RKS iter 110: -2703.64280985275263 4.98637e-07 6.20674e-07 DIIS
@DF-RKS iter 111: -2703.64280972602137 1.26731e-07 6.90822e-07 DIIS
@DF-RKS iter 112: -2703.64280959490043 1.31121e-07 7.59564e-07 DIIS
@DF-RKS iter 113: -2703.64281004580789 -4.50907e-07 5.10310e-07 DIIS
@DF-RKS iter 114: -2703.64281004782924 -2.02135e-09 5.14282e-07 DIIS
@DF-RKS iter 115: -2703.64280982387845 2.23951e-07 6.50521e-07 DIIS
@DF-RKS iter 116: -2703.64280984409879 -2.02203e-08 6.43848e-07 DIIS
@DF-RKS iter 117: -2703.64280978790566 5.61931e-08 6.77932e-07 DIIS
@DF-RKS iter 118: -2703.64280912181130 6.66094e-07 1.00117e-06 DIIS
@DF-RKS iter 119: -2703.64281063628050 -1.51447e-06 1.98723e-07 DIIS
@DF-RKS iter 120: -2703.64281071038204 -7.41015e-08 2.05959e-07 DIIS
@DF-RKS iter 121: -2703.64281087020800 -1.59826e-07 2.60421e-07 DIIS
@DF-RKS iter 122: -2703.64281093052705 -6.03191e-08 2.90040e-07 DIIS
@DF-RKS iter 123: -2703.64280950456214 1.42596e-06 7.90312e-07 DIIS
@DF-RKS iter 124: -2703.64280924660670 2.57955e-07 9.09911e-07 DIIS
@DF-RKS iter 125: -2703.64281004293071 -7.96324e-07 4.68797e-07 DIIS
@DF-RKS iter 126: -2703.64280934691760 6.96013e-07 8.34894e-07 DIIS
@DF-RKS iter 127: -2703.64280989850886 -5.51591e-07 5.44889e-07 DIIS
@DF-RKS iter 128: -2703.64281074208247 -8.43574e-07 2.00546e-07 DIIS
@DF-RKS iter 129: -2703.64281074102655 1.05592e-09 2.14458e-07 DIIS
@DF-RKS iter 130: -2703.64281059995483 1.41072e-07 2.40469e-07 DIIS
@DF-RKS iter 131: -2703.64281050406271 9.58921e-08 2.81117e-07 DIIS
@DF-RKS iter 132: -2703.64281049455030 9.51241e-09 2.87179e-07 DIIS
@DF-RKS iter 133: -2703.64281118911958 -6.94569e-07 4.49374e-07 DIIS
@DF-RKS iter 134: -2703.64281023182593 9.57294e-07 4.62938e-07 DIIS
@DF-RKS iter 135: -2703.64281029004087 -5.82149e-08 4.18774e-07 DIIS
@DF-RKS iter 136: -2703.64281032020335 -3.01625e-08 4.09459e-07 DIIS
@DF-RKS iter 137: -2703.64281018089878 1.39305e-07 5.16943e-07 DIIS
@DF-RKS iter 138: -2703.64281015036522 3.05336e-08 5.36372e-07 DIIS
@DF-RKS iter 139: -2703.64281039568550 -2.45320e-07 3.83732e-07 DIIS
@DF-RKS iter 140: -2703.64281058646793 -1.90782e-07 3.26959e-07 DIIS
@DF-RKS iter 141: -2703.64281063904173 -5.25738e-08 3.37759e-07 DIIS
@DF-RKS iter 142: -2703.64281042865287 2.10389e-07 4.10569e-07 DIIS
@DF-RKS iter 143: -2703.64280996470779 4.63945e-07 6.84892e-07 DIIS
@DF-RKS iter 144: -2703.64281102950736 -1.06480e-06 3.81416e-07 DIIS
@DF-RKS iter 145: -2703.64281134963767 -3.20130e-07 5.43928e-07 DIIS
@DF-RKS iter 146: -2703.64281073849725 6.11140e-07 3.02278e-07 DIIS
@DF-RKS iter 147: -2703.64281053028662 2.08211e-07 4.29227e-07 DIIS
@DF-RKS iter 148: -2703.64281056852087 -3.82342e-08 3.94029e-07 DIIS
@DF-RKS iter 149: -2703.64281061998918 -5.14683e-08 3.89975e-07 DIIS
@DF-RKS iter 150: -2703.64281057391872 4.60705e-08 4.33718e-07 DIIS
@DF-RKS iter 151: -2703.64281043465689 1.39262e-07 4.28349e-07 DIIS
@DF-RKS iter 152: -2703.64281066429703 -2.29640e-07 3.76570e-07 DIIS
@DF-RKS iter 153: -2703.64281062116606 4.31310e-08 3.18104e-07 DIIS
@DF-RKS iter 154: -2703.64281007265163 5.48514e-07 7.42075e-07 DIIS
@DF-RKS iter 155: -2703.64281030887059 -2.36219e-07 5.23820e-07 DIIS
@DF-RKS iter 156: -2703.64281062320879 -3.14338e-07 1.99738e-07 DIIS
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@DF-RKS iter 159: -2703.64281128024459 -3.41326e-07 5.16287e-07 DIIS
@DF-RKS iter 160: -2703.64281072165932 5.58585e-07 2.84906e-07 DIIS
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@DF-RKS iter 162: -2703.64281037965475 1.55003e-07 4.49158e-07 DIIS
@DF-RKS iter 163: -2703.64281030220354 7.74512e-08 4.91894e-07 DIIS
@DF-RKS iter 164: -2703.64281033642919 -3.42256e-08 4.46572e-07 DIIS
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@DF-RKS iter 166: -2703.64281010800414 -2.23278e-07 6.01344e-07 DIIS
@DF-RKS iter 167: -2703.64281015639926 -4.83951e-08 5.51139e-07 DIIS
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@DF-RKS iter 169: -2703.64280992013437 2.08875e-07 6.30942e-07 DIIS
@DF-RKS iter 170: -2703.64281011567346 -1.95539e-07 3.43951e-07 DIIS
@DF-RKS iter 171: -2703.64281075771714 -6.42044e-07 2.06599e-07 DIIS
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@DF-RKS iter 174: -2703.64281065841487 -2.20593e-08 2.84674e-07 DIIS
@DF-RKS iter 175: -2703.64281072104131 -6.26264e-08 3.07680e-07 DIIS
@DF-RKS iter 176: -2703.64281054032062 1.80721e-07 2.89352e-07 DIIS
@DF-RKS iter 177: -2703.64281048745352 5.28671e-08 3.03563e-07 DIIS
@DF-RKS iter 178: -2703.64281004305849 4.44395e-07 5.37073e-07 DIIS
@DF-RKS iter 179: -2703.64281023252806 -1.89470e-07 4.33190e-07 DIIS
@DF-RKS iter 180: -2703.64281042308767 -1.90560e-07 3.39344e-07 DIIS
@DF-RKS iter 181: -2703.64281019959253 2.23495e-07 4.28370e-07 DIIS
@DF-RKS iter 182: -2703.64281048023577 -2.80643e-07 2.60367e-07 DIIS
@DF-RKS iter 183: -2703.64281044645531 3.37805e-08 2.69192e-07 DIIS
@DF-RKS iter 184: -2703.64281054351522 -9.70599e-08 2.36853e-07 DIIS
@DF-RKS iter 185: -2703.64281056412756 -2.06123e-08 2.32707e-07 DIIS
@DF-RKS iter 186: -2703.64281137041098 -8.06283e-07 6.47400e-07 DIIS
@DF-RKS iter 187: -2703.64281075936515 6.11046e-07 3.15437e-07 DIIS
@DF-RKS iter 188: -2703.64281093897580 -1.79611e-07 4.01609e-07 DIIS
@DF-RKS iter 189: -2703.64281143708740 -4.98112e-07 8.67423e-07 DIIS
@DF-RKS iter 190: -2703.64281109932426 3.37763e-07 5.84021e-07 DIIS
@DF-RKS iter 191: -2703.64281106927638 3.00479e-08 5.97656e-07 DIIS
@DF-RKS iter 192: -2703.64281105200962 1.72668e-08 5.84625e-07 DIIS
@DF-RKS iter 193: -2703.64281109076092 -3.87513e-08 6.04876e-07 DIIS
@DF-RKS iter 194: -2703.64281068943865 4.01322e-07 5.35806e-07 DIIS
@DF-RKS iter 195: -2703.64281089632004 -2.06881e-07 5.74786e-07 DIIS
@DF-RKS iter 196: -2703.64281008339913 8.12921e-07 7.33625e-07 DIIS
@DF-RKS iter 197: -2703.64281152192143 -1.43852e-06 9.41656e-07 DIIS
@DF-RKS iter 198: -2703.64281158739141 -6.54700e-08 1.03375e-06 DIIS
@DF-RKS iter 199: -2703.64281148065675 1.06735e-07 9.06393e-07 DIIS
@DF-RKS iter 200: -2703.64281154614491 -6.54882e-08 9.67580e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176166}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Tuesday, 15 October 2024 01:35AM
Process ID: 408
Host: openff-qca-qm-jw-phos-dc7495cbc-2v678
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.822377201636277, -8.941884686718213, -0.21153158586306825, -6.37974228985422,
-8.443403623195758, 0.5330483909643017, -4.583796858799769, -10.221844936571108,
0.17062158880051084, -2.192432357504006, -9.594684280191284, 0.8302786692297929,
-1.3301693825183436, -7.455210856432615, 1.8547642837325407, -3.193968187239058,
-5.748679118366541, 2.2632238473779926, -5.743292267230082, -6.098766613730745,
1.592614966300367, -7.144846998394271, -3.9717219134601116, 2.1006935066997903,
-5.495013643499905, -2.3703474227669687, 3.111476970834986, -3.062163272370117,
-3.367809317435167, 3.2653598796000085, -0.7477282571148353, -2.1728540300829806,
4.35949225234485, 0.13699334940923807, -3.6242641607263635, 5.553126699330724,
1.1450195513754755, -1.326042717006522, 2.324905011872124, 2.849241517847005,
-3.271787057834748, 1.5584189717987706, 0.04170439514811243, -0.6925666537762344,
0.6774907331213991, 2.386224376341305, 0.9736293765745391, 3.6653104410314366,
4.155298056561671, 0.1061329325130245, 5.419017170587809, 6.8726979899425595,
2.144552256277021, 5.985484190975959, 8.696849779933858, 0.257727030351764,
7.2265965152827025, 5.791384451600538, 4.201939951954023, 7.735952628723455,
7.561118295116911, 3.0489707044708343, 3.294691703904961, 3.250200357314479,
2.258566416832025, 2.2842102148344283, 0.027374813240563477, 2.1325654594576675,
4.950026450497922, -1.6306682014214036, 3.824001939888201, 3.278165441736095,
-3.9007613090431144, 4.44157322379922, 4.629002169861845, -6.266208885801558,
5.786949460241813, 2.962320278089433, -8.370514596000678, 3.442260291292454,
3.4246864371134453, -11.423562635908922, 3.2466046276376557, 4.147661217390715,
-11.35887472470789, 0.14354525526502257, 4.911041126599825, -10.232229636531748,
-0.424162601023892, 7.272131202010607, -13.027602905147196, 3.3879788489987264,
1.796169652623522, -12.093438501147796, 4.678693664072114, 6.524439465514541,
-5.556777532325613, 5.790113843021791, 0.19592540429590602, -7.080012166292843,
8.152289161862011, 4.294581409764352, 0.6231589966096605, 3.059804040511441,
6.689705705852181, -1.5119233977428248, -0.06803606584141234, 5.716260497296775,
-9.277129960704928, -10.781289390211526, -0.4117529844327969, -10.141242195030165,
-7.703154251925171, 0.40979792456059866, -0.7771151200987894, -11.046013372569977,
0.4538621906869991, -5.926897074770541, -0.4596124501546687, 3.713810163792755,
2.0187300280627727, -4.888618887937444, 1.839804873085637, -2.070011296540477,
2.8841551848732547, 1.4916294489584396, -0.5525589378898326, 5.53258113743118,
2.8167426434581566, -10.187009640937365, -2.492553192567875, 7.460685773795187,
-11.307126483242978, 0.4229380853764822, 8.837534059429462, -8.285857810511008,
0.2859909110012489, 7.392545249061457],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpzgygamu__psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-2v678
*** at Tue Oct 15 01:35:01 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.822377201636 -8.941884686718 -0.211531585863 14.003074004430
C -6.379742289854 -8.443403623196 0.533048390964 12.000000000000
N -4.583796858800 -10.221844936571 0.170621588801 14.003074004430
C -2.192432357504 -9.594684280191 0.830278669230 12.000000000000
N -1.330169382518 -7.455210856433 1.854764283733 14.003074004430
C -3.193968187239 -5.748679118367 2.263223847378 12.000000000000
C -5.743292267230 -6.098766613731 1.592614966300 12.000000000000
N -7.144846998394 -3.971721913460 2.100693506700 14.003074004430
C -5.495013643500 -2.370347422767 3.111476970835 12.000000000000
N -3.062163272370 -3.367809317435 3.265359879600 14.003074004430
C -0.747728257115 -2.172854030083 4.359492252345 12.000000000000
H 0.136993349409 -3.624264160726 5.553126699331 1.007825032230
C 1.145019551375 -1.326042717007 2.324905011872 12.000000000000
O 2.849241517847 -3.271787057835 1.558418971799 15.994914619570
H 0.041704395148 -0.692566653776 0.677490733121 1.007825032230
C 2.386224376341 0.973629376575 3.665310441031 12.000000000000
O 4.155298056562 0.106132932513 5.419017170588 15.994914619570
P 6.872697989943 2.144552256277 5.985484190976 30.973761998420
O 8.696849779934 0.257727030352 7.226596515283 15.994914619570
O 5.791384451601 4.201939951954 7.735952628723 15.994914619570
O 7.561118295117 3.048970704471 3.294691703905 15.994914619570
H 3.250200357314 2.258566416832 2.284210214834 1.007825032230
C 0.027374813241 2.132565459458 4.950026450498 12.000000000000
C -1.630668201421 3.824001939888 3.278165441736 12.000000000000
O -3.900761309043 4.441573223799 4.629002169862 15.994914619570
P -6.266208885802 5.786949460242 2.962320278089 30.973761998420
O -8.370514596001 3.442260291292 3.424686437113 15.994914619570
P -11.423562635909 3.246604627638 4.147661217391 30.973761998420
O -11.358874724708 0.143545255265 4.911041126600 15.994914619570
C -10.232229636532 -0.424162601024 7.272131202011 12.000000000000
O -13.027602905147 3.387978848999 1.796169652624 15.994914619570
O -12.093438501148 4.678693664072 6.524439465515 15.994914619570
O -5.556777532326 5.790113843022 0.195925404296 15.994914619570
O
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 237 | 44 | 0 | 37 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20444 | 106 | 0 | 114 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175495, 137175673, 137190303, 137230744, 137589884, 137868191, 138112638,
138121478, 138252264, 138261902, 138306029, 138306030, 138329292, 138334756,
138430410, 138495987, 138528271, 138531003}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 16 October 2024 05:22AM
Process ID: 378
Host: openff-qca-qm-jw-phos-dc7495cbc-297vq
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-10.707388533898309, -4.691887485173265, -1.9403602708277814, -9.126734256210973,
-2.98724481387615, -0.7261846502576047, -9.891027881357326, -0.5825533341193356,
-0.4919316226987193, -8.302254723831794, 1.0606844037870677, 0.700906674563971,
-6.040956838965757, 0.5777812028394403, 1.6933225475689189, -5.341522538995657,
-1.836618230564466, 1.4327734273948194, -6.7730455531872416, -3.738460380733781,
0.2394850133921094, -5.503366559805076, -6.034592946306327, 0.27032762105704466,
-3.3629652921085467, -5.477323577478386, 1.461245889214836, -3.1387626283195837,
-3.005770488264191, 2.2178186611110338, -0.9608022021321959, -1.8945505885609168,
3.5771684676719095, -0.15967581949751444, -3.4191978533296217, 4.746868776364852,
1.0090569529692361, -0.7681325186951337, 1.8298435195600773, 2.6641075826143923,
-2.694617387709815, 0.8987469396829862, 0.08119170713225043, 0.16809991626191245,
0.22377004894245991, 2.29519544415083, 1.2162055296971315, 3.523797645965291,
4.007255210327294, -0.1065300847495503, 5.071639714418098, 6.365074851456665,
1.4425823998256448, 6.697761145796727, 7.6933294220902795, -0.796931820581384,
8.00568754509621, 4.958140494954039, 3.270141747126057, 8.449124428337875, 7.892240932489603,
2.6889950359193033, 4.533913098974052, 3.324923192518454, 2.693588051828537,
2.490625924942958, -0.04542456200567732, 2.220592156617118, 4.9927535119111806,
-1.4011563458190943, 4.396897137703937, 3.62316663007529, -3.650118148432409,
5.160643954290476, 4.9253659209468665, -5.513136061732037, 7.274168639332788,
3.5395867850076903, -4.178773577479205, 10.067729236054145, 4.033912765123814,
-3.5097998191203983, 11.888027977206058, 6.5026816247950014, -2.1756268754413974,
14.209369279563926, 4.810534209214585, -0.01871149903113378, 13.531233564186818,
3.3664510721360434, -1.4800617200264572, 10.709942274059825, 8.09782015272827,
-5.868144009032888, 13.009947381833545, 7.636384112734586, -8.025849858342204,
7.1702590017766115, 4.873827333698047, -5.34335058094202, 6.857085216703698,
0.7060180876789005, 0.44237249810418966, 2.719014246352238, 6.933382976182789,
-1.8179699199382144, 0.07629151265283925, 5.105761146536116, -12.423931520063414,
-4.107292071573912, -2.524181522095251, -10.216545020246869, -6.528015978295504,
-2.0548884307455904, -8.941948304958949, 3.0075107174697995, 0.8691923225702948,
-1.8657303335103186, -6.816891258145765, 1.8445464245532932, 3.877238131502796,
-1.8483261834204776, -0.17896286854360685, -1.9871683681759957, 3.6996972163298056,
1.7629722381621344, -0.12725937333201603, 6.01269430994314, 3.391255416686833,
0.6473533526540561, 15.225890209355358, 2.3611957450117007, -0.5023770991721881,
12.050130847495197, 1.9994310081910283, 1.4851319093257405, 12.825656779748368,
4.607685649546076],
'id': 122268032,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp4j8ht0ca_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-297vq
*** at Wed Oct 16 05:22:08 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -10.707388533898 -4.691887485173 -1.940360270828 14.003074004430
C -9.126734256211 -2.987244813876 -0.726184650258 12.000000000000
N -9.891027881357 -0.582553334119 -0.491931622699 14.003074004430
C -8.302254723832 1.060684403787 0.700906674564 12.000000000000
N -6.040956838966 0.577781202839 1.693322547569 14.003074004430
C -5.341522538996 -1.836618230564 1.432773427395 12.000000000000
C -6.773045553187 -3.738460380734 0.239485013392 12.000000000000
N -5.503366559805 -6.034592946306 0.270327621057 14.003074004430
C -3.362965292109 -5.477323577478 1.461245889215 12.000000000000
N -3.138762628320 -3.005770488264 2.217818661111 14.003074004430
C -0.960802202132 -1.894550588561 3.577168467672 12.000000000000
H -0.159675819498 -3.419197853330 4.746868776365 1.007825032230
C 1.009056952969 -0.768132518695 1.829843519560 12.000000000000
O 2.664107582614 -2.694617387710 0.898746939683 15.994914619570
H 0.081191707132 0.168099916262 0.223770048942 1.007825032230
C 2.295195444151 1.216205529697 3.523797645965 12.000000000000
O 4.007255210327 -0.106530084750 5.071639714418 15.994914619570
P 6.365074851457 1.442582399826 6.697761145797 30.973761998420
O 7.693329422090 -0.796931820581 8.005687545096 15.994914619570
O 4.958140494954 3.270141747126 8.449124428338 15.994914619570
O 7.892240932490 2.688995035919 4.533913098974 15.994914619570
H 3.324923192518 2.693588051829 2.490625924943 1.007825032230
C -0.045424562006 2.220592156617 4.992753511911 12.000000000000
C -1.401156345819 4.396897137704 3.623166630075 12.000000000000
O -3.650118148432 5.160643954290 4.925365920947 15.994914619570
P -5.513136061732 7.274168639333 3.539586785008 30.973761998420
O -4.178773577479 10.067729236054 4.033912765124 15.994914619570
P -3.509799819120 11.888027977206 6.502681624795 30.973761998420
O -2.175626875441 14.209369279564 4.810534209215 15.994914619570
C -0.018711499031 13.531233564187 3.366451072136 12.000000000000
O -1.480061720026 10.709942274060 8.097820152728 15.994914619570
O -5.868144009033 13.009947381834 7.636384112735 15.994914619570
O -8.025849858342 7.170259001777 4.873827333698 15.994914619570
O -5.343350580942 6.857085216704 0.706018087679 15.994914619570
H 0.442372498104 2.719014246352 6.933382976183 1.007825032230
O -1.817969919938 0.076291512653 5.105761146536 15.994914619570
H -12.423931520063 -4.107292071574 -2.524181522095 1.007825032230
H -10.216545020247 -6.528015978296 -2.054888430746 1.007825032230
H -8.941948304959 3.007510717470 0.869192322570 1.007825032230
H -1.865730333510 -6.816891258146 1.844546424553 1.007825032230
H 3.877238131503 -1.848326183420 -0.178962868544 1.007825032230
H -1.987168368176 3.699697216330 1.762972238162 1.007825032230
H -0.127259373332 6.012694309943 3.391255416687 1.007825032230
H 0.647353352654 15.225890209355 2.361195745012 1.007825032230
H -0.502377099172 12.050130847495 1.999431008191 1.007825032230
H 1.485131909326 12.825656779748 4.607685649546 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00311 B = 0.00176 C = 0.00134 [cm^-1]
Rotational constants: A = 93.18375 B = 52.61626 C = 40.14144 [MHz]
Nuclear repulsion = 4165.545194644355433
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 938702
Total Blocks = 6616
Max Points = 256
Max Functions = 314
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.425 GiB; user supplied 18.691 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 19139
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 34.9083
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.309 [GiB].
Minimum eigenvalue in the overlap matrix is 8.9144496757E-04.
Reciprocal condition number of the overlap matrix is 1.2641758203E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2703.06658171086428 -2.70307e+03 0.00000e+00
@DF-RKS iter 1: -2701.14703872440577 1.91954e+00 4.78341e-03 ADIIS/DIIS
@DF-RKS iter 2: -2679.91001206705278 2.12370e+01 9.79692e-03 ADIIS/DIIS
@DF-RKS iter 3: -2669.53204792761426 1.03780e+01 1.01145e-02 ADIIS/DIIS
@DF-RKS iter 4: -2703.14481736031894 -3.36128e+01 2.03277e-03 ADIIS/DIIS
@DF-RKS iter 5: -2703.43096925681220 -2.86152e-01 1.29364e-03 ADIIS/DIIS
@DF-RKS iter 6: -2703.60628099137330 -1.75312e-01 4.89229e-04 ADIIS/DIIS
@DF-RKS iter 7: -2703.62043084311017 -1.41499e-02 4.06048e-04 ADIIS/DIIS
@DF-RKS iter 8: -2703.63972732412140 -1.92965e-02 1.59471e-04 ADIIS/DIIS
@DF-RKS iter 9: -2703.64218382933495 -2.45651e-03 7.22130e-05 DIIS
@DF-RKS iter 10: -2703.64276061495320 -5.76786e-04 2.13133e-05 DIIS
@DF-RKS iter 11: -2703.64280137177593 -4.07568e-05 9.39036e-06 DIIS
@DF-RKS iter 12: -2703.64281012719630 -8.75542e-06 2.52884e-06 DIIS
@DF-RKS iter 13: -2703.64281093236468 -8.05168e-07 9.49788e-07 DIIS
@DF-RKS iter 14: -2703.64281123047112 -2.98106e-07 3.10991e-07 DIIS
@DF-RKS iter 15: -2703.64281147873180 -2.48261e-07 1.83669e-07 DIIS
@DF-RKS iter 16: -2703.64281173663585 -2.57904e-07 1.52341e-07 DIIS
@DF-RKS iter 17: -2703.64281193147917 -1.94843e-07 1.57768e-07 DIIS
@DF-RKS iter 18: -2703.64281217107555 -2.39596e-07 1.70889e-07 DIIS
@DF-RKS iter 19: -2703.64281203151086 1.39565e-07 1.49395e-07 DIIS
@DF-RKS iter 20: -2703.64281195921330 7.22976e-08 1.49050e-07 DIIS
@DF-RKS iter 21: -2703.64281215198571 -1.92772e-07 1.54560e-07 DIIS
@DF-RKS iter 22: -2703.64281235733915 -2.05353e-07 1.68177e-07 DIIS
@DF-RKS iter 23: -2703.64281039428079 1.96306e-06 3.69321e-07 DIIS
@DF-RKS iter 24: -2703.64281011340245 2.80878e-07 4.40931e-07 DIIS
@DF-RKS iter 25: -2703.64280981895263 2.94450e-07 7.18864e-07 DIIS
@DF-RKS iter 26: -2703.64280864858438 1.17037e-06 1.47310e-06 DIIS
@DF-RKS iter 27: -2703.64280888455369 -2.35969e-07 1.48380e-06 DIIS
@DF-RKS iter 28: -2703.64280952631134 -6.41758e-07 8.48548e-07 DIIS
@DF-RKS iter 29: -2703.64280880414435 7.22167e-07 1.50420e-06 DIIS
@DF-RKS iter 30: -2703.64280966085062 -8.56706e-07 1.56355e-06 DIIS
@DF-RKS iter 31: -2703.64280975364409 -9.27935e-08 2.77350e-06 DIIS
@DF-RKS iter 32: -2703.64280879070839 9.62936e-07 1.94072e-06 DIIS
@DF-RKS iter 33: -2703.64280838943932 4.01269e-07 1.11659e-06 DIIS
@DF-RKS iter 34: -2703.64280772737675 6.62063e-07 1.55530e-06 DIIS
@DF-RKS iter 35: -2703.64280909851232 -1.37114e-06 7.50903e-07 DIIS
@DF-RKS iter 36: -2703.64280926797574 -1.69463e-07 1.14105e-06 DIIS
@DF-RKS iter 37: -2703.64281019984583 -9.31870e-07 1.59151e-06 DIIS
@DF-RKS iter 38: -2703.64280961104123 5.88805e-07 1.27762e-06 DIIS
@DF-RKS iter 39: -2703.64280898271591 6.28325e-07 1.19429e-06 DIIS
@DF-RKS iter 40: -2703.64280885583094 1.26885e-07 1.23309e-06 DIIS
@DF-RKS iter 41: -2703.64280881780860 3.80223e-08 1.26918e-06 DIIS
@DF-RKS iter 42: -2703.64280880302931 1.47793e-08 1.24776e-06 DIIS
@DF-RKS iter 43: -2703.64280882984121 -2.68119e-08 1.25798e-06 DIIS
@DF-RKS iter 44: -2703.64280895541788 -1.25577e-07 1.32486e-06 DIIS
@DF-RKS iter 45: -2703.64280776620581 1.18921e-06 1.93899e-06 DIIS
@DF-RKS iter 46: -2703.64280904722409 -1.28102e-06 1.17280e-06 DIIS
@DF-RKS iter 47: -2703.64280945559813 -4.08374e-07 1.25610e-06 DIIS
@DF-RKS iter 48: -2703.64281120502574 -1.74943e-06 2.15021e-06 DIIS
@DF-RKS iter 49: -2703.64281013440723 1.07062e-06 1.60703e-06 DIIS
@DF-RKS iter 50: -2703.64280936353316 7.70874e-07 1.52252e-06 DIIS
@DF-RKS iter 51: -2703.64280929266533 7.08678e-08 1.68263e-06 DIIS
@DF-RKS iter 52: -2703.64280923118304 6.14823e-08 1.83815e-06 DIIS
@DF-RKS iter 53: -2703.64280918520308 4.59800e-08 1.90767e-06 DIIS
@DF-RKS iter 54: -2703.64280879803391 3.87169e-07 2.42620e-06 DIIS
@DF-RKS iter 55: -2703.64280933281452 -5.34781e-07 2.14586e-06 DIIS
@DF-RKS iter 56: -2703.64280844679797 8.86017e-07 1.20722e-06 DIIS
@DF-RKS iter 57: -2703.64280632376131 2.12304e-06 2.44170e-06 DIIS
@DF-RKS iter 58: -2703.64280871491110 -2.39115e-06 1.84229e-06 DIIS
@DF-RKS iter 59: -2703.64280888995745 -1.75046e-07 5.80750e-07 DIIS
@DF-RKS iter 60: -2703.64280953724437 -6.47287e-07 5.51251e-07 DIIS
@DF-RKS iter 61: -2703.64280948017085 5.70735e-08 5.15621e-07 DIIS
@DF-RKS iter 62: -2703.64280939395667 8.62142e-08 4.91031e-07 DIIS
@DF-RKS iter 63: -2703.64280941763718 -2.36805e-08 5.00753e-07 DIIS
@DF-RKS iter 64: -2703.64280951841556 -1.00778e-07 5.29153e-07 DIIS
@DF-RKS iter 65: -2703.64281003770839 -5.19293e-07 8.30896e-07 DIIS
@DF-RKS iter 66: -2703.64281027383640 -2.36128e-07 9.86383e-07 DIIS
@DF-RKS iter 67: -2703.64281012578567 1.48051e-07 8.51199e-07 DIIS
@DF-RKS iter 68: -2703.64280887944551 1.24634e-06 2.87819e-07 DIIS
@DF-RKS iter 69: -2703.64280858432949 2.95116e-07 5.66733e-07 DIIS
@DF-RKS iter 70: -2703.64280789592567 6.88404e-07 1.14962e-06 DIIS
@DF-RKS iter 71: -2703.64280801529731 -1.19372e-07 1.05440e-06 DIIS
@DF-RKS iter 72: -2703.64280809526235 -7.99650e-08 9.77291e-07 DIIS
@DF-RKS iter 73: -2703.64280832058148 -2.25319e-07 7.70808e-07 DIIS
@DF-RKS iter 74: -2703.64280880974002 -4.89159e-07 3.11888e-07 DIIS
@DF-RKS iter 75: -2703.64280857990934 2.29831e-07 4.55126e-07 DIIS
@DF-RKS iter 76: -2703.64280864662123 -6.67119e-08 3.65457e-07 DIIS
@DF-RKS iter 77: -2703.64280859229848 5.43228e-08 3.97446e-07 DIIS
@DF-RKS iter 78: -2703.64280885443895 -2.62140e-07 1.83805e-07 DIIS
@DF-RKS iter 79: -2703.64280892409261 -6.96537e-08 2.05466e-07 DIIS
@DF-RKS iter 80: -2703.64280883094079 9.31518e-08 1.84905e-07 DIIS
@DF-RKS iter 81: -2703.64280841446362 4.16477e-07 3.49079e-07 DIIS
@DF-RKS iter 82: -2703.64280780192485 6.12539e-07 7.09768e-07 DIIS
@DF-RKS iter 83: -2703.64280889544625 -1.09352e-06 2.32931e-07 DIIS
@DF-RKS iter 84: -2703.64280919529665 -2.99850e-07 4.06283e-07 DIIS
@DF-RKS iter 85: -2703.64280915379595 4.15007e-08 3.93923e-07 DIIS
@DF-RKS iter 86: -2703.64280909254194 6.12540e-08 3.73810e-07 DIIS
@DF-RKS iter 87: -2703.64280883685569 2.55686e-07 3.79976e-07 DIIS
@DF-RKS iter 88: -2703.64280893467640 -9.78207e-08 3.85944e-07 DIIS
@DF-RKS iter 89: -2703.64280887246014 6.22163e-08 4.01125e-07 DIIS
@DF-RKS iter 90: -2703.64280894230797 -6.98478e-08 3.65904e-07 DIIS
@DF-RKS iter 91: -2703.64280868712967 2.55178e-07 4.28519e-07 DIIS
@DF-RKS iter 92: -2703.64280866019726 2.69324e-08 4.20415e-07 DIIS
@DF-RKS iter 93: -2703.64280830373400 3.56463e-07 6.70986e-07 DIIS
@DF-RKS iter 94: -2703.64280878542422 -4.81690e-07 3.64172e-07 DIIS
@DF-RKS iter 95: -2703.64280898238849 -1.96964e-07 3.10423e-07 DIIS
@DF-RKS iter 96: -2703.64280893322575 4.91627e-08 3.03469e-07 DIIS
@DF-RKS iter 97: -2703.64280902190376 -8.86780e-08 3.12613e-07 DIIS
@DF-RKS iter 98: -2703.64280898061634 4.12874e-08 2.93213e-07 DIIS
@DF-RKS iter 99: -2703.64280895253705 2.80793e-08 2.93295e-07 DIIS
@DF-RKS iter 100: -2703.64280891463432 3.79027e-08 3.28105e-07 DIIS
@DF-RKS iter 101: -2703.64280884136770 7.32666e-08 3.13672e-07 DIIS
@DF-RKS iter 102: -2703.64280869112008 1.50248e-07 3.34585e-07 DIIS
@DF-RKS iter 103: -2703.64280862266514 6.84549e-08 3.54692e-07 DIIS
@DF-RKS iter 104: -2703.64280881452805 -1.91863e-07 3.97352e-07 DIIS
@DF-RKS iter 105: -2703.64280894316744 -1.28639e-07 4.55585e-07 DIIS
@DF-RKS iter 106: -2703.64280882107869 1.22089e-07 4.09844e-07 DIIS
@DF-RKS iter 107: -2703.64280864255943 1.78519e-07 4.17071e-07 DIIS
@DF-RKS iter 108: -2703.64280618278781 2.45977e-06 1.52912e-06 DIIS
@DF-RKS iter 109: -2703.64280848119870 -2.29841e-06 2.79112e-07 DIIS
@DF-RKS iter 110: -2703.64280819468013 2.86519e-07 4.45768e-07 DIIS
@DF-RKS iter 111: -2703.64280813376263 6.09175e-08 4.74753e-07 DIIS
@DF-RKS iter 112: -2703.64280833484827 -2.01086e-07 3.82718e-07 DIIS
@DF-RKS iter 113: -2703.64280833331895 1.52932e-09 3.81602e-07 DIIS
@DF-RKS iter 114: -2703.64280842327526 -8.99563e-08 3.47952e-07 DIIS
@DF-RKS iter 115: -2703.64280843800952 -1.47343e-08 3.39268e-07 DIIS
@DF-RKS iter 116: -2703.64280874554015 -3.07531e-07 2.22598e-07 DIIS
@DF-RKS iter 117: -2703.64280894720514 -2.01665e-07 2.83592e-07 DIIS
@DF-RKS iter 118: -2703.64280916106827 -2.13863e-07 3.91228e-07 DIIS
@DF-RKS iter 119: -2703.64280980026524 -6.39197e-07 9.63036e-07 DIIS
@DF-RKS iter 120: -2703.64280855244215 1.24782e-06 3.36001e-07 DIIS
@DF-RKS iter 121: -2703.64280894581862 -3.93376e-07 3.70079e-07 DIIS
@DF-RKS iter 122: -2703.64280909665558 -1.50837e-07 5.04211e-07 DIIS
@DF-RKS iter 123: -2703.64280930923314 -2.12578e-07 7.54249e-07 DIIS
@DF-RKS iter 124: -2703.64280960496308 -2.95730e-07 1.13697e-06 DIIS
@DF-RKS iter 125: -2703.64280941845527 1.86508e-07 9.77297e-07 DIIS
@DF-RKS iter 126: -2703.64280881429750 6.04158e-07 6.12473e-07 DIIS
@DF-RKS iter 127: -2703.64280895857109 -1.44274e-07 7.29448e-07 DIIS
@DF-RKS iter 128: -2703.64280902118389 -6.26128e-08 7.91380e-07 DIIS
@DF-RKS iter 129: -2703.64280878570708 2.35477e-07 6.66080e-07 DIIS
@DF-RKS iter 130: -2703.64280905096803 -2.65261e-07 8.10972e-07 DIIS
@DF-RKS iter 131: -2703.64280812576544 9.25203e-07 8.21605e-07 DIIS
@DF-RKS iter 132: -2703.64280930228779 -1.17652e-06 7.17961e-07 DIIS
@DF-RKS iter 133: -2703.64280952977742 -2.27490e-07 9.51350e-07 DIIS
@DF-RKS iter 134: -2703.64280937272815 1.57049e-07 8.81698e-07 DIIS
@DF-RKS iter 135: -2703.64280925987305 1.12855e-07 7.21024e-07 DIIS
@DF-RKS iter 136: -2703.64280937945341 -1.19580e-07 6.88742e-07 DIIS
@DF-RKS iter 137: -2703.64280939531682 -1.58634e-08 6.80350e-07 DIIS
@DF-RKS iter 138: -2703.64280945288647 -5.75697e-08 7.49597e-07 DIIS
@DF-RKS iter 139: -2703.64280948888472 -3.59983e-08 7.86032e-07 DIIS
@DF-RKS iter 140: -2703.64281008206717 -5.93182e-07 1.34471e-06 DIIS
@DF-RKS iter 141: -2703.64281014533753 -6.32704e-08 1.10422e-06 DIIS
@DF-RKS iter 142: -2703.64280877914643 1.36619e-06 2.27268e-07 DIIS
@DF-RKS iter 143: -2703.64280863732665 1.41820e-07 3.49023e-07 DIIS
@DF-RKS iter 144: -2703.64280796171033 6.75616e-07 9.95124e-07 DIIS
@DF-RKS iter 145: -2703.64280981937100 -1.85766e-06 7.20012e-07 DIIS
@DF-RKS iter 146: -2703.64281015991673 -3.40546e-07 9.02346e-07 DIIS
@DF-RKS iter 147: -2703.64281022781961 -6.79029e-08 8.48664e-07 DIIS
@DF-RKS iter 148: -2703.64280945862356 7.69196e-07 4.33963e-07 DIIS
@DF-RKS iter 149: -2703.64280961955001 -1.60926e-07 9.48939e-07 DIIS
@DF-RKS iter 150: -2703.64280877323336 8.46317e-07 6.33815e-07 DIIS
@DF-RKS iter 151: -2703.64280899983214 -2.26599e-07 6.48817e-07 DIIS
@DF-RKS iter 152: -2703.64280947538373 -4.75552e-07 8.39540e-07 DIIS
@DF-RKS iter 153: -2703.64280986504264 -3.89659e-07 1.30273e-06 DIIS
@DF-RKS iter 154: -2703.64280946664803 3.98395e-07 1.19208e-06 DIIS
@DF-RKS iter 155: -2703.64280849205761 9.74590e-07 1.06356e-06 DIIS
@DF-RKS iter 156: -2703.64280813788992 3.54168e-07 1.20127e-06 DIIS
@DF-RKS iter 157: -2703.64280805778299 8.01069e-08 1.27749e-06 DIIS
@DF-RKS iter 158: -2703.64280818817861 -1.30396e-07 1.02269e-06 DIIS
@DF-RKS iter 159: -2703.64280675607461 1.43210e-06 1.83909e-06 DIIS
@DF-RKS iter 160: -2703.64280834721239 -1.59114e-06 7.77345e-07 DIIS
@DF-RKS iter 161: -2703.64280859079963 -2.43587e-07 5.10224e-07 DIIS
@DF-RKS iter 162: -2703.64280855120205 3.95976e-08 4.61064e-07 DIIS
@DF-RKS iter 163: -2703.64280839973208 1.51470e-07 5.15918e-07 DIIS
@DF-RKS iter 164: -2703.64280845053418 -5.08021e-08 3.81073e-07 DIIS
@DF-RKS iter 165: -2703.64280871779511 -2.67261e-07 1.44136e-07 DIIS
@DF-RKS iter 166: -2703.64280877967440 -6.18793e-08 1.51920e-07 DIIS
@DF-RKS iter 167: -2703.64280878284762 -3.17323e-09 1.48979e-07 DIIS
@DF-RKS iter 168: -2703.64280879862145 -1.57738e-08 1.51711e-07 DIIS
@DF-RKS iter 169: -2703.64280880158958 -2.96814e-09 1.50753e-07 DIIS
@DF-RKS iter 170: -2703.64280932903512 -5.27446e-07 2.99865e-07 DIIS
@DF-RKS iter 171: -2703.64280835636191 9.72673e-07 2.65190e-07 DIIS
@DF-RKS iter 172: -2703.64280698761013 1.36875e-06 1.10223e-06 DIIS
@DF-RKS iter 173: -2703.64280901268967 -2.02508e-06 2.10554e-07 DIIS
@DF-RKS iter 174: -2703.64280906918930 -5.64996e-08 2.53110e-07 DIIS
@DF-RKS iter 175: -2703.64281007700583 -1.00782e-06 1.03421e-06 DIIS
@DF-RKS iter 176: -2703.64280910638308 9.70623e-07 2.00658e-07 DIIS
@DF-RKS iter 177: -2703.64280906254089 4.38422e-08 1.31162e-07 DIIS
@DF-RKS iter 178: -2703.64280979085925 -7.28318e-07 1.01843e-06 DIIS
@DF-RKS iter 179: -2703.64281023645299 -4.45594e-07 1.67261e-06 DIIS
@DF-RKS iter 180: -2703.64280995917625 2.77277e-07 1.35131e-06 DIIS
@DF-RKS iter 181: -2703.64280883329593 1.12588e-06 3.91247e-07 DIIS
@DF-RKS iter 182: -2703.64280870566245 1.27633e-07 4.24726e-07 DIIS
@DF-RKS iter 183: -2703.64280840634365 2.99319e-07 5.81186e-07 DIIS
@DF-RKS iter 184: -2703.64280847105738 -6.47137e-08 5.58035e-07 DIIS
@DF-RKS iter 185: -2703.64280889915835 -4.28101e-07 5.53653e-07 DIIS
@DF-RKS iter 186: -2703.64281003669930 -1.13754e-06 1.63356e-06 DIIS
@DF-RKS iter 187: -2703.64281006537294 -2.86736e-08 1.67038e-06 DIIS
@DF-RKS iter 188: -2703.64280944815073 6.17222e-07 9.05686e-07 DIIS
@DF-RKS iter 189: -2703.64280932397196 1.24179e-07 7.68489e-07 DIIS
@DF-RKS iter 190: -2703.64280907871307 2.45259e-07 5.22645e-07 DIIS
@DF-RKS iter 191: -2703.64280890842474 1.70288e-07 3.96448e-07 DIIS
@DF-RKS iter 192: -2703.64280849390025 4.14524e-07 3.33037e-07 DIIS
@DF-RKS iter 193: -2703.64280839229059 1.01610e-07 3.66883e-07 DIIS
@DF-RKS iter 194: -2703.64280800894039 3.83350e-07 5.48184e-07 DIIS
@DF-RKS iter 195: -2703.64280850872046 -4.99780e-07 3.23244e-07 DIIS
@DF-RKS iter 196: -2703.64280876356452 -2.54844e-07 3.08281e-07 DIIS
@DF-RKS iter 197: -2703.64280904555380 -2.81989e-07 4.65630e-07 DIIS
@DF-RKS iter 198: -2703.64280862717851 4.18375e-07 2.96996e-07 DIIS
@DF-RKS iter 199: -2703.64280860839835 1.87802e-08 3.00540e-07 DIIS
@DF-RKS iter 200: -2703.64280853728087 7.11175e-08 3.20839e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176166}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 16 October 2024 04:57AM
Process ID: 228
Host: openff-qca-qm-jw-phos-dc7495cbc-297vq
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.023222792551298, -8.292320828271011, -2.17444105353564, -6.194310344959209,
-7.919656797380866, -0.3521154172161794, -5.485420484983699, -9.91708491304097,
1.0519345881716504, -3.713773651730517, -9.449827020454869, 2.8509686917359174,
-2.521898024364459, -7.310202125649809, 3.4119396507067097, -3.228636896764933,
-5.348931212019343, 1.9392621462979487, -5.11177250216966, -5.537300658213598,
0.056559259628164715, -5.524366503217976, -3.2299531944584894, -1.0845911545781872,
-3.9112678549750473, -1.7090852073831693, 0.08781053775520532, -2.4668526581702452,
-2.8650335792009796, 1.9351069899644335, -0.5579690968694867, -1.6391013088836168,
3.6123681926263984, -0.13311782766266414, -2.998873757411832, 5.107619245242695,
1.9426451873400221, -0.9580944966439872, 2.2939310420826198, 3.459238908592943,
-3.16914832720023, 2.003308496521459, 1.585250840654491, -0.07880625226302541,
0.44911336264495044, 2.8869573238952215, 1.0485400405709444, 4.202675900143523,
3.5162495827372235, -0.24578433574013125, 6.379083715822469, 5.642980080863542,
1.1300641207610407, 8.699592408934619, 5.797120829794161, -1.0623612558218383,
10.594874841987599, 4.196828736981389, 3.493640925712199, 9.584534646552466,
8.03709843674128, 1.6168761539734793, 7.119996232272131, 4.431093593898518,
2.217736627305857, 3.4354552731317685, 0.4266817636604185, 2.632675849907763,
4.452522757531583, -0.5496236101357834, 4.338829225191911, 2.284994789370008,
1.0749061631863273, 6.345708890581576, 1.5682256312983427, -0.16790963941376733,
8.55062346509405, -0.38320506447562475, -0.74466007766645, 6.619739196929175,
-2.8164132251693332, -1.9831669151509226, 6.499613116878833, -5.672833443633737,
-1.1768494501465065, 3.4332762894632367, -6.203387970679924, 1.441225804892789,
2.8799372328647674, -6.069303470671989, -0.5058681306918953, 8.116955853668369,
-7.50402508547692, -4.8249728539949714, 6.501400994363709, -5.650508542799664,
1.9540866560396197, 10.336837818072544, -0.9833336188303333, -2.643111051859127,
9.460568314776177, 0.6949980228159724, 0.47510435970073317, 3.5732029211753624,
6.288970583011008, -1.579633730129364, 0.6211426389966167, 4.558832133103914,
-8.405681470808359, -10.091861276379786, -2.6724498518838056, -8.216405927426969,
-6.886466425455218, -3.4521245380882633, -3.2011230902720094, -11.089273621493897,
3.9925595916668897, -3.672034557983177, 0.2769893925364676, -0.33558028784860233,
5.170764054333113, -2.634357117443555, 2.386502095954066, -2.3811566815120084,
5.087441617710489, 2.9200310469006694, -0.9544843653516281, 3.1846180450997807,
0.6125159591248218, 1.6714407800729791, 0.8426143409150704, -6.411894823495071,
2.213319525995488, 3.3352911672691943, -4.198360549099057, 2.5151728290780238,
3.9524342732010576, -7.4931167375406735],
'id': 122268031,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpdts339fa_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-297vq
*** at Wed Oct 16 04:57:54 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.023222792551 -8.292320828271 -2.174441053536 14.003074004430
C -6.194310344959 -7.919656797381 -0.352115417216 12.000000000000
N -5.485420484984 -9.917084913041 1.051934588172 14.003074004430
C -3.713773651731 -9.449827020455 2.850968691736 12.000000000000
N -2.521898024364 -7.310202125650 3.411939650707 14.003074004430
C -3.228636896765 -5.348931212019 1.939262146298 12.000000000000
C -5.111772502170 -5.537300658214 0.056559259628 12.000000000000
N -5.524366503218 -3.229953194458 -1.084591154578 14.003074004430
C -3.911267854975 -1.709085207383 0.087810537755 12.000000000000
N -2.466852658170 -2.865033579201 1.935106989964 14.003074004430
C -0.557969096869 -1.639101308884 3.612368192626 12.000000000000
H -0.133117827663 -2.998873757412 5.107619245243 1.007825032230
C 1.942645187340 -0.958094496644 2.293931042083 12.000000000000
O 3.459238908593 -3.169148327200 2.003308496521 15.994914619570
H 1.585250840654 -0.078806252263 0.449113362645 1.007825032230
C 2.886957323895 1.048540040571 4.202675900144 12.000000000000
O 3.516249582737 -0.245784335740 6.379083715822 15.994914619570
P 5.642980080864 1.130064120761 8.699592408935 30.973761998420
O 5.797120829794 -1.062361255822 10.594874841988 15.994914619570
O 4.196828736981 3.493640925712 9.584534646552 15.994914619570
O 8.037098436741 1.616876153973 7.119996232272 15.994914619570
H 4.431093593899 2.217736627306 3.435455273132 1.007825032230
C 0.426681763660 2.632675849908 4.452522757532 12.000000000000
C -0.549623610136 4.338829225192 2.284994789370 12.000000000000
O 1.074906163186 6.345708890582 1.568225631298 15.994914619570
P -0.167909639414 8.550623465094 -0.383205064476 30.973761998420
O -0.744660077666 6.619739196929 -2.816413225169 15.994914619570
P -1.983166915151 6.499613116879 -5.672833443634 30.973761998420
O -1.176849450147 3.433276289463 -6.203387970680 15.994914619570
C 1.441225804893 2.879937232865 -6.069303470672 12.000000000000
O -0.505868130692 8.116955853668 -7.504025085477 15.994914619570
O -4.824972853995 6.501400994364 -5.650508542800 15.994914619570
O 1.954086656040 10.336837818073 -0.9833336
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 238 | 42 | 0 | 38 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20449 | 104 | 0 | 115 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 19
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175495, 137175673, 137190303, 137230744, 137589884, 137706489, 137868191,
138112638, 138121478, 138136308, 138252264, 138261902, 138306029, 138329292,
138334756, 138486731, 138495987, 138528271, 138531003}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 22-23-24 175.31
ids :
{137175545, 137175502}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 16 October 2024 06:43PM
Process ID: 1038
Host: openff-qca-qm-jw-phos-dc7495cbc-5r2pf
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.647171038420483, -9.063743387897716, -0.1835301337985029, -6.238541390766175,
-8.622126117306282, 0.6698402087515898, -4.468978272801667, -10.458649332746003,
0.5527712019043501, -2.12400929437593, -9.879457896882572, 1.4067330491485492,
-1.2843993235599886, -7.717569863697377, 2.3920209426346455, -3.104103627587954,
-5.922967851287957, 2.496783371552336, -5.604203427366622, -6.2400923909623955,
1.6481029128433768, -6.994067463050129, -4.06601817714651, 1.9701404872156798,
-5.386599862093773, -2.449108416633738, 3.0166511591695153, -3.007770090720723,
-3.4997885256162253, 3.412063880752321, -0.7225329656081576, -2.178190429206205,
4.399599758010762, 0.30258822039621347, -3.5444047430064383, 5.568825761003595,
1.0066166922951258, -1.1976630120379583, 2.2884767828610153, 2.7199037131915564,
-3.0325346903644075, 1.3224428658197225, -0.22671416305755793, -0.5052877557005947,
0.7582397215996247, 2.2845319697436106, 1.0521085142842381, 3.6576980985993695,
4.106228084739389, 0.12666906483128273, 5.3209252750815645, 6.952412851818857,
2.060627214956805, 5.731862982223174, 8.703460494056868, 0.13976335013983068,
7.024043073638605, 6.004257719447678, 4.254208092070067, 7.388945920183586,
7.606110368873489, 2.784398579747196, 2.981935765412542, 3.1252645424792274,
2.392302572443606, 2.311111625215002, -0.05258081514612403, 2.154615857148477,
5.055071742236858, -1.7409395755926278, 3.9183148205180496, 3.4989554756157943,
-3.896530346638757, 4.674925803783684, 4.945224624290843, -6.25354034618542,
6.135723856433101, 3.408585722555811, -8.3292894264162, 3.7298513158292366,
3.5459094411027845, -11.420790686009486, 3.3675886888677047, 3.908470762113992,
-11.3070790539724, 0.2335101666542361, 4.502391275126839, -10.426112736253138,
-0.4366677051010811, 6.940615050211, -12.786214225382086, 3.606568162732701,
1.4201765985247887, -12.411395214600521, 4.6358432175613355, 6.2682064165799645,
-5.454868762778038, 6.4520339194988034, 0.6854333828303661, -7.127176565065548,
8.320377579144537, 4.989496343180157, 0.5822050919507494, 3.035593927544485,
6.804051768728545, -1.5682653985758757, -0.08646972938632824, 5.7649829249234745,
-9.133511256176591, -10.869725508679442, -0.5367580184423585, -9.969582176234278,
-7.717488839146201, 0.1197307904161399, -0.7422615566742706, -11.404740722917534,
1.2695411639377168, -5.830410320604204, -0.5132480199764708, 3.525470508312091,
1.8220369251943909, -4.630928907230964, 1.2340402916596118, -2.356795795168521,
2.984159547740516, 1.7522393406372794, -0.6265310880760885, 5.578610259990164,
2.9553638349618767, -10.464171745632525, -2.510533618522241, 7.063065712574709,
-11.622369429632075, 0.39611153656299364, 8.422364000892472, -8.481081216070345,
0.21295170547234799, 7.271440103753278],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpz9aw69hl_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-5r2pf
*** at Wed Oct 16 18:43:50 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.647171038420 -9.063743387898 -0.183530133799 14.003074004430
C -6.238541390766 -8.622126117306 0.669840208752 12.000000000000
N -4.468978272802 -10.458649332746 0.552771201904 14.003074004430
C -2.124009294376 -9.879457896883 1.406733049149 12.000000000000
N -1.284399323560 -7.717569863697 2.392020942635 14.003074004430
C -3.104103627588 -5.922967851288 2.496783371552 12.000000000000
C -5.604203427367 -6.240092390962 1.648102912843 12.000000000000
N -6.994067463050 -4.066018177147 1.970140487216 14.003074004430
C -5.386599862094 -2.449108416634 3.016651159170 12.000000000000
N -3.007770090721 -3.499788525616 3.412063880752 14.003074004430
C -0.722532965608 -2.178190429206 4.399599758011 12.000000000000
H 0.302588220396 -3.544404743006 5.568825761004 1.007825032230
C 1.006616692295 -1.197663012038 2.288476782861 12.000000000000
O 2.719903713192 -3.032534690364 1.322442865820 15.994914619570
H -0.226714163058 -0.505287755701 0.758239721600 1.007825032230
C 2.284531969744 1.052108514284 3.657698098599 12.000000000000
O 4.106228084739 0.126669064831 5.320925275082 15.994914619570
P 6.952412851819 2.060627214957 5.731862982223 30.973761998420
O 8.703460494057 0.139763350140 7.024043073639 15.994914619570
O 6.004257719448 4.254208092070 7.388945920184 15.994914619570
O 7.606110368873 2.784398579747 2.981935765413 15.994914619570
H 3.125264542479 2.392302572444 2.311111625215 1.007825032230
C -0.052580815146 2.154615857148 5.055071742237 12.000000000000
C -1.740939575593 3.918314820518 3.498955475616 12.000000000000
O -3.896530346639 4.674925803784 4.945224624291 15.994914619570
P -6.253540346185 6.135723856433 3.408585722556 30.973761998420
O -8.329289426416 3.729851315829 3.545909441103 15.994914619570
P -11.420790686009 3.367588688868 3.908470762114 30.973761998420
O -11.307079053972 0.233510166654 4.502391275127 15.994914619570
C -10.426112736253 -0.436667705101 6.940615050211 12.000000000000
O -12.786214225382 3.606568162733 1.420176598525 15.994914619570
O -12.411395214601 4.635843217561 6.268206416580 15.994914619570
O -5.454868762778 6.452033919499 0.685433382830 15.994914619570
O -7.127176565066 8.320377579145 4.989496343180 15.994914619570
H 0.582205091951 3.035593927544 6.804051768729 1.007825032230
O -1.568265398576 -0.086469729386 5.764982924923 15.994914619570
H -9.133511256177 -10.869725508679 -0.536758018442 1.007825032230
H -9.969582176234 -7.717488839146 0.119730790416 1.007825032230
H -0.742261556674 -11.404740722918 1.269541163938 1.007825032230
H -5.830410320604 -0.513248019976 3.525470508312 1.007825032230
H 1.822036925194 -4.630928907231 1.234040291660 1.007825032230
H -2.356795795169 2.984159547741 1.752239340637 1.007825032230
H -0.626531088076 5.578610259990 2.955363834962 1.007825032230
H -10.464171745633 -2.510533618522 7.063065712575 1.007825032230
H -11.622369429632 0.396111536563 8.422364000892 1.007825032230
H -8.481081216070 0.212951705472 7.271440103753 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00293 B = 0.00181 C = 0.00150 [cm^-1]
Rotational constants: A = 87.91731 B = 54.30350 C = 45.03698 [MHz]
Nuclear repulsion = 4155.365821803619838
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 937830
Total Blocks = 6558
Max Points = 256
Max Functions = 317
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.477 GiB; user supplied 18.538 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 18982
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 33.8812
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.462 [GiB].
Minimum eigenvalue in the overlap matrix is 8.6969935788E-04.
Reciprocal condition number of the overlap matrix is 1.2294315903E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2702.94343339443049 -2.70294e+03 0.00000e+00
@DF-RKS iter 1: -2701.21631876510719 1.72711e+00 4.76663e-03 DIIS/ADIIS
@DF-RKS iter 2: -2683.95721925853331 1.72591e+01 9.01610e-03 DIIS/ADIIS
@DF-RKS iter 3: -2658.55713675201059 2.54001e+01 1.11136e-02 DIIS/ADIIS
@DF-RKS iter 4: -2703.22625896304953 -4.46691e+01 1.90467e-03 DIIS/ADIIS
@DF-RKS iter 5: -2703.51086997934135 -2.84611e-01 1.07382e-03 DIIS/ADIIS
@DF-RKS iter 6: -2703.61754793913497 -1.06678e-01 6.43509e-04 DIIS/ADIIS
@DF-RKS iter 7: -2703.65530582684369 -3.77579e-02 4.40009e-04 DIIS/ADIIS
@DF-RKS iter 8: -2703.67895794047627 -2.36521e-02 1.44474e-04 DIIS/ADIIS
@DF-RKS iter 9: -2703.68082562872132 -1.86769e-03 6.79205e-05 DIIS
@DF-RKS iter 10: -2703.68133999428210 -5.14366e-04 2.29297e-05 DIIS
@DF-RKS iter 11: -2703.68139379405466 -5.37998e-05 6.47816e-06 DIIS
@DF-RKS iter 12: -2703.68139793691671 -4.14286e-06 2.64784e-06 DIIS
@DF-RKS iter 13: -2703.68139885909250 -9.22176e-07 8.51137e-07 DIIS
@DF-RKS iter 14: -2703.68139920747262 -3.48380e-07 3.47654e-07 DIIS
@DF-RKS iter 15: -2703.68139953289528 -3.25423e-07 1.90330e-07 DIIS
@DF-RKS iter 16: -2703.68139985910420 -3.26209e-07 1.94103e-07 DIIS
@DF-RKS iter 17: -2703.68140013819993 -2.79096e-07 1.96584e-07 DIIS
@DF-RKS iter 18: -2703.68140002059181 1.17608e-07 1.90179e-07 DIIS
@DF-RKS iter 19: -2703.68139930419966 7.16392e-07 1.86181e-07 DIIS
@DF-RKS iter 20: -2703.68139750534510 1.79885e-06 5.26449e-07 DIIS
@DF-RKS iter 21: -2703.68139789507404 -3.89729e-07 4.13305e-07 DIIS
@DF-RKS iter 22: -2703.68139660586939 1.28920e-06 1.12897e-06 DIIS
@DF-RKS iter 23: -2703.68139669187576 -8.60064e-08 1.02052e-06 DIIS
@DF-RKS iter 24: -2703.68139708829358 -3.96418e-07 6.15324e-07 DIIS
@DF-RKS iter 25: -2703.68139557886934 1.50942e-06 1.62835e-06 DIIS
@DF-RKS iter 26: -2703.68139611994866 -5.41079e-07 3.68696e-07 DIIS
@DF-RKS iter 27: -2703.68139533762223 7.82326e-07 6.83058e-07 DIIS
@DF-RKS iter 28: -2703.68139269376843 2.64385e-06 2.43327e-06 DIIS
@DF-RKS iter 29: -2703.68139491233842 -2.21857e-06 1.29858e-06 DIIS
@DF-RKS iter 30: -2703.68139578069258 -8.68354e-07 5.59122e-07 DIIS
@DF-RKS iter 31: -2703.68139613267977 -3.51987e-07 2.85858e-07 DIIS
@DF-RKS iter 32: -2703.68139622303943 -9.03597e-08 2.75937e-07 DIIS
@DF-RKS iter 33: -2703.68139620601914 1.70203e-08 2.83400e-07 DIIS
@DF-RKS iter 34: -2703.68139587426685 3.31752e-07 2.85849e-07 DIIS
@DF-RKS iter 35: -2703.68139427314827 1.60112e-06 9.92855e-07 DIIS
@DF-RKS iter 36: -2703.68139653681146 -2.26366e-06 4.50397e-07 DIIS
@DF-RKS iter 37: -2703.68139688643032 -3.49619e-07 6.33483e-07 DIIS
@DF-RKS iter 38: -2703.68139538143578 1.50499e-06 6.23096e-07 DIIS
@DF-RKS iter 39: -2703.68139569132609 -3.09890e-07 5.84637e-07 DIIS
@DF-RKS iter 40: -2703.68139576635622 -7.50301e-08 5.85421e-07 DIIS
@DF-RKS iter 41: -2703.68139580096204 -3.46058e-08 5.99482e-07 DIIS
@DF-RKS iter 42: -2703.68139587822179 -7.72598e-08 5.89690e-07 DIIS
@DF-RKS iter 43: -2703.68139584698065 3.12411e-08 5.98003e-07 DIIS
@DF-RKS iter 44: -2703.68139577405873 7.29219e-08 6.14400e-07 DIIS
@DF-RKS iter 45: -2703.68139573471035 3.93484e-08 6.44367e-07 DIIS
@DF-RKS iter 46: -2703.68139649118939 -7.56479e-07 1.00152e-06 DIIS
@DF-RKS iter 47: -2703.68139311256209 3.37863e-06 1.87786e-06 DIIS
@DF-RKS iter 48: -2703.68139400912287 -8.96561e-07 1.04598e-06 DIIS
@DF-RKS iter 49: -2703.68139341468122 5.94442e-07 1.25839e-06 DIIS
@DF-RKS iter 50: -2703.68139324906269 1.65619e-07 1.30777e-06 DIIS
@DF-RKS iter 51: -2703.68139375932969 -5.10267e-07 1.10904e-06 DIIS
@DF-RKS iter 52: -2703.68139590413512 -2.14481e-06 4.27690e-07 DIIS
@DF-RKS iter 53: -2703.68139587022688 3.39082e-08 4.23472e-07 DIIS
@DF-RKS iter 54: -2703.68139592825173 -5.80249e-08 4.25587e-07 DIIS
@DF-RKS iter 55: -2703.68139613588892 -2.07637e-07 4.59209e-07 DIIS
@DF-RKS iter 56: -2703.68139630022597 -1.64337e-07 5.08402e-07 DIIS
@DF-RKS iter 57: -2703.68139551322838 7.86998e-07 5.25204e-07 DIIS
@DF-RKS iter 58: -2703.68139530934377 2.03885e-07 5.75361e-07 DIIS
@DF-RKS iter 59: -2703.68139526357390 4.57699e-08 5.97383e-07 DIIS
@DF-RKS iter 60: -2703.68139521936791 4.42060e-08 6.16845e-07 DIIS
@DF-RKS iter 61: -2703.68139557721997 -3.57852e-07 4.90536e-07 DIIS
@DF-RKS iter 62: -2703.68139672554344 -1.14832e-06 6.29277e-07 DIIS
@DF-RKS iter 63: -2703.68139701305017 -2.87507e-07 7.57272e-07 DIIS
@DF-RKS iter 64: -2703.68139723326931 -2.20219e-07 9.88758e-07 DIIS
@DF-RKS iter 65: -2703.68139668179720 5.51472e-07 8.42126e-07 DIIS
@DF-RKS iter 66: -2703.68139649526984 1.86527e-07 9.25485e-07 DIIS
@DF-RKS iter 67: -2703.68139772630639 -1.23104e-06 1.33832e-06 DIIS
@DF-RKS iter 68: -2703.68139614627398 1.58003e-06 7.23668e-07 DIIS
@DF-RKS iter 69: -2703.68139679066689 -6.44393e-07 1.21283e-06 DIIS
@DF-RKS iter 70: -2703.68139831740973 -1.52674e-06 2.68262e-06 DIIS
@DF-RKS iter 71: -2703.68139220135299 6.11606e-06 2.29709e-06 DIIS
@DF-RKS iter 72: -2703.68139687410348 -4.67275e-06 1.05877e-06 DIIS
@DF-RKS iter 73: -2703.68139676276951 1.11334e-07 1.18049e-06 DIIS
@DF-RKS iter 74: -2703.68139665281478 1.09955e-07 1.10223e-06 DIIS
@DF-RKS iter 75: -2703.68139691518491 -2.62370e-07 1.11575e-06 DIIS
@DF-RKS iter 76: -2703.68139695058790 -3.54030e-08 1.14074e-06 DIIS
@DF-RKS iter 77: -2703.68139672734605 2.23242e-07 9.45823e-07 DIIS
@DF-RKS iter 78: -2703.68139692420664 -1.96861e-07 1.06241e-06 DIIS
@DF-RKS iter 79: -2703.68139689501004 2.91966e-08 1.03777e-06 DIIS
@DF-RKS iter 80: -2703.68139680222839 9.27816e-08 9.49569e-07 DIIS
@DF-RKS iter 81: -2703.68139661868554 1.83543e-07 7.60005e-07 DIIS
@DF-RKS iter 82: -2703.68139524239450 1.37629e-06 9.99304e-07 DIIS
@DF-RKS iter 83: -2703.68139173111376 3.51128e-06 2.64477e-06 DIIS
@DF-RKS iter 84: -2703.68139613619178 -4.40508e-06 6.38914e-07 DIIS
@DF-RKS iter 85: -2703.68139618447276 -4.82810e-08 4.77337e-07 DIIS
@DF-RKS iter 86: -2703.68139571437314 4.70100e-07 5.13184e-07 DIIS
@DF-RKS iter 87: -2703.68139585194831 -1.37575e-07 4.24240e-07 DIIS
@DF-RKS iter 88: -2703.68139589475959 -4.28113e-08 4.36575e-07 DIIS
@DF-RKS iter 89: -2703.68139597694289 -8.21833e-08 4.94320e-07 DIIS
@DF-RKS iter 90: -2703.68139579749550 1.79447e-07 4.31789e-07 DIIS
@DF-RKS iter 91: -2703.68139579481476 2.68074e-09 4.02373e-07 DIIS
@DF-RKS iter 92: -2703.68139644844996 -6.53635e-07 3.41851e-07 DIIS
@DF-RKS iter 93: -2703.68139671873087 -2.70281e-07 4.33277e-07 DIIS
@DF-RKS iter 94: -2703.68138818800480 8.53073e-06 3.20626e-06 DIIS
@DF-RKS iter 95: -2703.68139522868660 -7.04068e-06 6.12412e-07 DIIS
@DF-RKS iter 96: -2703.68139444993403 7.78753e-07 9.76490e-07 DIIS
@DF-RKS iter 97: -2703.68139500989628 -5.59962e-07 7.63016e-07 DIIS
@DF-RKS iter 98: -2703.68139735367095 -2.34377e-06 1.40077e-06 DIIS
@DF-RKS iter 99: -2703.68139609516629 1.25850e-06 5.73490e-07 DIIS
@DF-RKS iter 100: -2703.68139470297047 1.39220e-06 8.59234e-07 DIIS
@DF-RKS iter 101: -2703.68139471258564 -9.61518e-09 8.49340e-07 DIIS
@DF-RKS iter 102: -2703.68139465996956 5.26161e-08 8.56228e-07 DIIS
@DF-RKS iter 103: -2703.68139485369556 -1.93726e-07 7.81353e-07 DIIS
@DF-RKS iter 104: -2703.68139538784453 -5.34149e-07 5.70447e-07 DIIS
@DF-RKS iter 105: -2703.68139554515346 -1.57309e-07 5.36999e-07 DIIS
@DF-RKS iter 106: -2703.68139547026476 7.48887e-08 5.59162e-07 DIIS
@DF-RKS iter 107: -2703.68139594500735 -4.74743e-07 5.06966e-07 DIIS
@DF-RKS iter 108: -2703.68139595259117 -7.58382e-09 4.81654e-07 DIIS
@DF-RKS iter 109: -2703.68139545242411 5.00167e-07 4.75801e-07 DIIS
@DF-RKS iter 110: -2703.68139499427571 4.58148e-07 6.43208e-07 DIIS
@DF-RKS iter 111: -2703.68139522406591 -2.29790e-07 5.33136e-07 DIIS
@DF-RKS iter 112: -2703.68139536934495 -1.45279e-07 4.73717e-07 DIIS
@DF-RKS iter 113: -2703.68139532090572 4.84392e-08 5.07850e-07 DIIS
@DF-RKS iter 114: -2703.68139671278823 -1.39188e-06 6.53398e-07 DIIS
@DF-RKS iter 115: -2703.68139760633494 -8.93547e-07 1.18023e-06 DIIS
@DF-RKS iter 116: -2703.68139777056467 -1.64230e-07 1.66385e-06 DIIS
@DF-RKS iter 117: -2703.68139774012252 3.04422e-08 1.78853e-06 DIIS
@DF-RKS iter 118: -2703.68139635454190 1.38558e-06 8.29359e-07 DIIS
@DF-RKS iter 119: -2703.68139465053719 1.70400e-06 1.16684e-06 DIIS
@DF-RKS iter 120: -2703.68139483642017 -1.85883e-07 1.29961e-06 DIIS
@DF-RKS iter 121: -2703.68139358642748 1.24999e-06 1.45007e-06 DIIS
@DF-RKS iter 122: -2703.68139491445663 -1.32803e-06 7.89343e-07 DIIS
@DF-RKS iter 123: -2703.68139556248070 -6.48024e-07 4.98840e-07 DIIS
@DF-RKS iter 124: -2703.68139569468622 -1.32206e-07 5.28449e-07 DIIS
@DF-RKS iter 125: -2703.68139568538254 9.30368e-09 5.38707e-07 DIIS
@DF-RKS iter 126: -2703.68139571322990 -2.78474e-08 5.30907e-07 DIIS
@DF-RKS iter 127: -2703.68139577885768 -6.56278e-08 5.34856e-07 DIIS
@DF-RKS iter 128: -2703.68139614995789 -3.71100e-07 3.45482e-07 DIIS
@DF-RKS iter 129: -2703.68139576581507 3.84143e-07 2.51685e-07 DIIS
@DF-RKS iter 130: -2703.68139554020036 2.25615e-07 3.00084e-07 DIIS
@DF-RKS iter 131: -2703.68139622275021 -6.82550e-07 3.08749e-07 DIIS
@DF-RKS iter 132: -2703.68139906083525 -2.83809e-06 2.78439e-06 DIIS
@DF-RKS iter 133: -2703.68139837401259 6.86823e-07 2.47138e-06 DIIS
@DF-RKS iter 134: -2703.68139888572114 -5.11709e-07 2.80900e-06 DIIS
@DF-RKS iter 135: -2703.68139751132594 1.37440e-06 6.30000e-06 DIIS
@DF-RKS iter 136: -2703.68139538454579 2.12678e-06 5.61380e-07 DIIS
@DF-RKS iter 137: -2703.68139443175687 9.52789e-07 1.00182e-06 DIIS
@DF-RKS iter 138: -2703.68139470326469 -2.71508e-07 8.84514e-07 DIIS
@DF-RKS iter 139: -2703.68139473376641 -3.05017e-08 9.01568e-07 DIIS
@DF-RKS iter 140: -2703.68139570183030 -9.68064e-07 5.43971e-07 DIIS
@DF-RKS iter 141: -2703.68139587116639 -1.69336e-07 5.49368e-07 DIIS
@DF-RKS iter 142: -2703.68139565845831 2.12708e-07 5.41327e-07 DIIS
@DF-RKS iter 143: -2703.68139547274723 1.85711e-07 5.59712e-07 DIIS
@DF-RKS iter 144: -2703.68139631239865 -8.39651e-07 6.94834e-07 DIIS
@DF-RKS iter 145: -2703.68139590325200 4.09147e-07 5.43932e-07 DIIS
@DF-RKS iter 146: -2703.68139491811780 9.85134e-07 6.98596e-07 DIIS
@DF-RKS iter 147: -2703.68139505559520 -1.37477e-07 6.50435e-07 DIIS
@DF-RKS iter 148: -2703.68139603058762 -9.74992e-07 5.30260e-07 DIIS
@DF-RKS iter 149: -2703.68139577660941 2.53978e-07 4.99493e-07 DIIS
@DF-RKS iter 150: -2703.68139560295049 1.73659e-07 5.17357e-07 DIIS
@DF-RKS iter 151: -2703.68139573510507 -1.32155e-07 5.06813e-07 DIIS
@DF-RKS iter 152: -2703.68139578747559 -5.23705e-08 5.06320e-07 DIIS
@DF-RKS iter 153: -2703.68139581152491 -2.40493e-08 5.05515e-07 DIIS
@DF-RKS iter 154: -2703.68139594650165 -1.34977e-07 5.08903e-07 DIIS
@DF-RKS iter 155: -2703.68139620704596 -2.60544e-07 4.95260e-07 DIIS
@DF-RKS iter 156: -2703.68139496203412 1.24501e-06 6.60937e-07 DIIS
@DF-RKS iter 157: -2703.68139525792003 -2.95886e-07 5.77454e-07 DIIS
@DF-RKS iter 158: -2703.68139695691616 -1.69900e-06 9.30402e-07 DIIS
@DF-RKS iter 159: -2703.68139803718168 -1.08027e-06 1.85286e-06 DIIS
@DF-RKS iter 160: -2703.68139860291922 -5.65738e-07 3.22878e-06 DIIS
@DF-RKS iter 161: -2703.68139807559101 5.27328e-07 2.11931e-06 DIIS
@DF-RKS iter 162: -2703.68139798291213 9.26789e-08 5.76569e-06 DIIS
@DF-RKS iter 163: -2703.68139863442366 -6.51512e-07 2.77759e-06 DIIS
@DF-RKS iter 164: -2703.68139488687893 3.74754e-06 8.14605e-07 DIIS
@DF-RKS iter 165: -2703.68138415569501 1.07312e-05 3.64307e-06 DIIS
@DF-RKS iter 166: -2703.68139514100403 -1.09853e-05 5.93846e-07 DIIS
@DF-RKS iter 167: -2703.68139287126087 2.26974e-06 1.51355e-06 DIIS
@DF-RKS iter 168: -2703.68139436729007 -1.49603e-06 9.36431e-07 DIIS
@DF-RKS iter 169: -2703.68139459841450 -2.31124e-07 8.28973e-07 DIIS
@DF-RKS iter 170: -2703.68139438936214 2.09052e-07 9.10172e-07 DIIS
@DF-RKS iter 171: -2703.68139437766740 1.16947e-08 9.14226e-07 DIIS
@DF-RKS iter 172: -2703.68139420866919 1.68998e-07 9.76331e-07 DIIS
@DF-RKS iter 173: -2703.68139500764210 -7.98973e-07 6.88946e-07 DIIS
@DF-RKS iter 174: -2703.68139654911420 -1.54147e-06 8.67779e-07 DIIS
@DF-RKS iter 175: -2703.68139585633389 6.92780e-07 5.83314e-07 DIIS
@DF-RKS iter 176: -2703.68139502492068 8.31413e-07 6.68260e-07 DIIS
@DF-RKS iter 177: -2703.68139506161197 -3.66913e-08 6.51909e-07 DIIS
@DF-RKS iter 178: -2703.68139513481628 -7.32043e-08 6.20071e-07 DIIS
@DF-RKS iter 179: -2703.68139515518260 -2.03663e-08 6.11859e-07 DIIS
@DF-RKS iter 180: -2703.68139518694352 -3.17609e-08 5.98917e-07 DIIS
@DF-RKS iter 181: -2703.68139517980489 7.13862e-09 6.01228e-07 DIIS
@DF-RKS iter 182: -2703.68139521458761 -3.47827e-08 5.88290e-07 DIIS
@DF-RKS iter 183: -2703.68139588319764 -6.68610e-07 4.75552e-07 DIIS
@DF-RKS iter 184: -2703.68139605093029 -1.67733e-07 4.86851e-07 DIIS
@DF-RKS iter 185: -2703.68139614200390 -9.10736e-08 3.76284e-07 DIIS
@DF-RKS iter 186: -2703.68139644945131 -3.07447e-07 4.55793e-07 DIIS
@DF-RKS iter 187: -2703.68139524922708 1.20022e-06 5.85916e-07 DIIS
@DF-RKS iter 188: -2703.68139611842116 -8.69194e-07 4.00702e-07 DIIS
@DF-RKS iter 189: -2703.68139553681249 5.81609e-07 4.99859e-07 DIIS
@DF-RKS iter 190: -2703.68139927844959 -3.74164e-06 4.28836e-06 DIIS
@DF-RKS iter 191: -2703.68139806369754 1.21475e-06 1.98123e-06 DIIS
@DF-RKS iter 192: -2703.68139754734784 5.16350e-07 5.95947e-06 DIIS
@DF-RKS iter 193: -2703.68139745875214 8.85957e-08 2.32260e-06 DIIS
@DF-RKS iter 194: -2703.68137785835688 1.96004e-05 1.29590e-05 DIIS
@DF-RKS iter 195: -2703.68139534601096 -1.74877e-05 6.35478e-07 DIIS
@DF-RKS iter 196: -2703.68139490124668 4.44764e-07 8.18028e-07 DIIS
@DF-RKS iter 197: -2703.68139415497853 7.46268e-07 1.09240e-06 DIIS
@DF-RKS iter 198: -2703.68139443365590 -2.78677e-07 9.66883e-07 DIIS
@DF-RKS iter 199: -2703.68139486884229 -4.35186e-07 8.08385e-07 DIIS
@DF-RKS iter 200: -2703.68139523448053 -3.65638e-07 6.73758e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176200}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 16 October 2024 06:25PM
Process ID: 648
Host: openff-qca-qm-jw-phos-dc7495cbc-5r2pf
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.050820788459777, -8.258273552655972, -2.1622932270953954, -6.206065111841094,
-7.8964051043139944, -0.3548404735223956, -5.475516988159702, -9.907765739641569,
1.0178757701035173, -3.685904067916151, -9.454443075644805, 2.802433581784266,
-2.4945981259404153, -7.3169060007639, 3.3735578132984245, -3.2239277589816577,
-5.340797936021414, 1.9313658371375133, -5.129372320508559, -5.514297902463214,
0.07062863214336289, -5.566877008546267, -3.194944060750141, -1.0352546893304972,
-3.9458103768435984, -1.6818235675066082, 0.13596760045543435, -2.4720563473441244,
-2.8537215400271707, 1.9502965631228444, -0.5433096606870842, -1.646560218929872,
3.6299037912952645, -0.13524372315256394, -3.0380627169735606, 5.099868121753749,
1.9463709881275888, -0.9552880043284545, 2.2984498558672852, 3.464976325553533,
-3.161659749563867, 1.9876421321447255, 1.568446238902359, -0.07273544756405573,
0.45912493155969775, 2.9006573792437886, 1.0532044947386159, 4.199210737876187,
3.5500607744317207, -0.23743540414670194, 6.370444404957191, 5.670772012633979,
1.156787923113281, 8.685869771230998, 5.859578918789428, -1.0371411345717354,
10.576436994824215, 4.200807887762214, 3.5008477227921833, 9.583916438064572,
8.053970692983272, 1.6771195089729776, 7.100630448482805, 4.430789623622451,
2.229665014544729, 3.414694081757679, 0.43640926452261114, 2.628570025776473,
4.466536946394618, -0.5771331677219103, 4.318094873829043, 2.303803223540752,
1.0188067189166907, 6.3385689203504345, 1.565351396241512, -0.27649600609795777,
8.524063568905019, -0.37502187116569996, -0.8123589213093789, 6.584866742134884,
-2.810323429260682, -1.9589713319517552, 6.464853354294859, -5.705946071074672,
-1.1546402322713707, 3.3921594232776697, -6.20233919027143, 1.4588233302674027,
2.8332361676008846, -6.009987363622644, -0.41690696434867935, 8.069114854864628,
-7.494385243683706, -4.800103717247766, 6.485321635877873, -5.7718030473566255,
1.8007257962232321, 10.36246077419032, -0.9709609173828663, -2.771718565713952,
9.368728311939996, 0.7127521823116663, 0.5024296184393752, 3.577752295487043,
6.2983144797561845, -1.5503433159158893, 0.6003118022758642, 4.622038425628546,
-8.447181111784914, -10.049719096962841, -2.678187256454232, -8.265461858840704,
-6.8351904978103075, -3.4171140319729227, -3.155471091826509, -11.104923366278317,
3.919929169663176, -3.724247358480433, 0.31030701317342985, -0.26391720245075856,
5.180712358599171, -2.6196272680263726, 2.340281364993277, -2.4091910528201694,
5.051090747237255, 2.954920790207876, -0.9871471648704757, 3.157298011320716,
0.638123270060568, 1.6889308324257486, 0.7913112227800537, -6.323659108395901,
2.1947693715903926, 3.307510944606997, -4.128989147067356, 2.5645420966427257,
3.88610892780138, -7.423877321071501],
'id': 122268031,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpxadi62wr_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-5r2pf
*** at Wed Oct 16 18:25:25 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.050820788460 -8.258273552656 -2.162293227095 14.003074004430
C -6.206065111841 -7.896405104314 -0.354840473522 12.000000000000
N -5.475516988160 -9.907765739642 1.017875770104 14.003074004430
C -3.685904067916 -9.454443075645 2.802433581784 12.000000000000
N -2.494598125940 -7.316906000764 3.373557813298 14.003074004430
C -3.223927758982 -5.340797936021 1.931365837138 12.000000000000
C -5.129372320509 -5.514297902463 0.070628632143 12.000000000000
N -5.566877008546 -3.194944060750 -1.035254689330 14.003074004430
C -3.945810376844 -1.681823567507 0.135967600455 12.000000000000
N -2.472056347344 -2.853721540027 1.950296563123 14.003074004430
C -0.543309660687 -1.646560218930 3.629903791295 12.000000000000
H -0.135243723153 -3.038062716974 5.099868121754 1.007825032230
C 1.946370988128 -0.955288004328 2.298449855867 12.000000000000
O 3.464976325554 -3.161659749564 1.987642132145 15.994914619570
H 1.568446238902 -0.072735447564 0.459124931560 1.007825032230
C 2.900657379244 1.053204494739 4.199210737876 12.000000000000
O 3.550060774432 -0.237435404147 6.370444404957 15.994914619570
P 5.670772012634 1.156787923113 8.685869771231 30.973761998420
O 5.859578918789 -1.037141134572 10.576436994824 15.994914619570
O 4.200807887762 3.500847722792
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 238 | 44 | 0 | 36 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20449 | 106 | 0 | 113 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175495, 137175673, 137190303, 137230744, 137589884, 137706489, 137868191,
138136308, 138252264, 138261902, 138306029, 138306030, 138329292, 138334756,
138430410, 138486731, 138495987, 138531003}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 17 October 2024 05:16PM
Process ID: 618
Host: openff-qca-qm-jw-phos-dc7495cbc-bs4pp
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.646923377939567, -9.064131386776907, -0.1833655610055249, -6.238333073039815,
-8.622424774154327, 0.6700588874506933, -4.468752519986717, -10.458926541539196,
0.5530921755638727, -2.123823986116525, -9.879666617056689, 1.4071010965025785,
-1.2842698018538505, -7.717744259399071, 2.3923370649195252, -3.103993089483264,
-5.923163557110797, 2.496988573544172, -5.604062073713119, -6.240357847279739,
1.6482615956436446, -6.993976550109298, -4.066310517071815, 1.9702159004802873,
-5.386558155050699, -2.449351412897687, 3.0167118391318817, -3.0077160881788494,
-3.4999569014919856, 3.412191471475718, -0.7224931934590136, -2.178240068819125,
4.399582334019883, 0.30276192343764635, -3.5443998422313356, 5.56874183023985,
1.0064774012388125, -1.197622634973196, 2.288356781829266, 2.719700464592689,
-3.032438431080176, 1.322112299914559, -0.22697623307318768, -0.5051837803795747,
0.7582526287668029, 2.284451763775723, 1.0521135800780679, 3.657569620081972,
4.106205553822669, 0.12664603892456985, 5.320687329925814, 6.952457611222355,
2.0605677898741175, 5.731478557784141, 8.70350105476352, 0.13970430037242096,
7.023655605805252, 6.004382058535579, 4.254206140985557, 7.388522180016361,
7.606075633454138, 2.7842432539032105, 2.98151729595113, 3.1250870131117403,
2.3923592117483863, 2.310978354982631, -0.052616432764241904, 2.1545687171744294,
5.055082609767217, -1.7410505937056908, 3.918317220208608, 3.4991234269167286,
-3.896508025676209, 4.674933625690816, 4.945573315412663, -6.253503518954357,
6.136066369498991, 3.409255430967446, -8.329287073082444, 3.730194410570182,
3.5460557482027517, -11.420810803427601, 3.36785868745045, 3.9082628346224855,
-11.307107070819796, 0.23373418403361296, 4.501944762986051, -10.426383789318763,
-0.4366186671530403, 6.9402062112391, -12.785972879471236, 3.6070169445399363,
1.4198479550250545, -12.411689973605746, 4.635908165698111, 6.267988436877294,
-5.454837639984465, 6.452975526181572, 0.6861785391229039, -7.127094280361265,
8.320370173280377, 4.990670059179653, 0.5822469408369018, 3.0355110553201596,
6.804048399154258, -1.5682343999331518, -0.08655959566603856, 5.765011839188339,
-9.133216414078023, -10.870097694379988, -0.5367186437843909, -9.96936504167674,
-7.717876553118699, 0.11973202767542117, -0.7420507430238386, -11.404930414604967,
1.2699995397953057, -5.8304193610615, -0.5135017661607215, 3.525508543452522,
1.8217985915050414, -4.630797782464316, 1.2335515880074472, -2.3570456383205176,
2.984217389000858, 1.7524288450044623, -0.6266503676560712, 5.578601246129498,
2.955488142950472, -10.464481839532608, -2.510489308722271, 7.062516174565329,
-11.622772249487195, 0.39606887742865016, 8.42189597254312, -8.481377257820556,
0.21295192816628408, 7.271255686614771],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp0ldskuq3_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-bs4pp
*** at Thu Oct 17 17:16:44 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.646923377940 -9.064131386777 -0.183365561006 14.003074004430
C -6.238333073040 -8.622424774154 0.670058887451 12.000000000000
N -4.468752519987 -10.458926541539 0.553092175564 14.003074004430
C -2.123823986117 -9.879666617057 1.407101096503 12.000000000000
N -1.284269801854 -7.717744259399 2.392337064920 14.003074004430
C -3.103993089483 -5.923163557111 2.496988573544 12.000000000000
C -5.604062073713 -6.240357847280 1.648261595644 12.000000000000
N -6.993976550109 -4.066310517072 1.970215900480 14.003074004430
C -5.386558155051 -2.449351412898 3.016711839132 12.000000000000
N -3.007716088179 -3.499956901492 3.412191471476 14.003074004430
C -0.722493193459 -2.178240068819 4.399582334020 12.000000000000
H 0.302761923438 -3.544399842231 5.568741830240 1.007825032230
C 1.006477401239 -1.197622634973 2.288356781829 12.000000000000
O 2.719700464593 -3.032438431080 1.322112299915 15.994914619570
H -0.226976233073 -0.505183780380 0.758252628767 1.007825032230
C 2.284451763776 1.052113580078 3.657569620082 12.000000000000
O 4.106205553823 0.126646038925 5.320687329926 15.994914619570
P 6.952457611222 2.060567789874 5.731478557784 30.973761998420
O 8.703501054764 0.139704300372 7.023655605805 15.994914619570
O 6.004382058536 4.254206140986 7.388522180016 15.994914619570
O 7.606075633454 2.784243253903 2.981517295951 15.994914619570
H 3.125087013112 2.392359211748 2.310978354983 1.007825032230
C -0.052616432764 2.154568717174 5.055082609767 12.000000000000
C -1.741050593706 3.918317220209 3.499123426917 12.000000000000
O -3.896508025676 4.674933625691 4.945573315413 15.994914619570
P -6.253503518954 6.136066369499 3.409255430967 30.973761998420
O -8.329287073082 3.730194410570 3.546055748203 15.994914619570
P -11.420810803428 3.367858687450 3.908262834622 30.973761998420
O -11.307107070820 0.233734184034 4.501944762986 15.994914619570
C -10.426383789319 -0.436618667153 6.940206211239 12.000000000000
O -12.785972879471 3.607016944540 1.419847955025 15.994914619570
O -12.411689973606 4.635908165698 6.267988436877 15.994914619570
O -5.454837639984 6.452975526182 0.686178539123 15.994914619570
O -7.127094280361 8.320370173280 4.990670059180 15.994914619570
H 0.582246940837 3.035511055320 6.804048399154 1.007825032230
O -1.568234399933 -0.086559595666 5.765011839188 15.994914619570
H -9.133216414078 -10.870097694380 -0.536718643784 1.007825032230
H -9.969365041677 -7.717876553119 0.119732027675 1.007825032230
H -0.742050743024 -11.404930414605 1.269999539795 1.007825032230
H -5.830419361061 -0.513501766161 3.525508543453 1.007825032230
H 1.821798591505 -4.630797782464 1.233551588007 1.007825032230
H -2.357045638321 2.984217389001 1.752428845004 1.007825032230
H -0.626650367656 5.578601246129 2.955488142950 1.007825032230
H -10.464481839533 -2.510489308722 7.062516174565 1.007825032230
H -11.622772249487 0.396068877429 8.421895972543 1.007825032230
H -8.481377257821 0.212951928166 7.271255686615 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00293 B = 0.00181 C = 0.00150 [cm^-1]
Rotational constants: A = 87.91548 B = 54.30341 C = 45.03604 [MHz]
Nuclear repulsion = 4155.345789018183496
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 937827
Total Blocks = 6557
Max Points = 256
Max Functions = 317
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.477 GiB; user supplied 18.538 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 18982
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 33.8829
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.462 [GiB].
Minimum eigenvalue in the overlap matrix is 8.6968986397E-04.
Reciprocal condition number of the overlap matrix is 1.2294169009E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2702.94353253242662 -2.70294e+03 0.00000e+00
@DF-RKS iter 1: -2701.21630706478982 1.72723e+00 4.76664e-03 ADIIS/DIIS
@DF-RKS iter 2: -2683.95734067811827 1.72590e+01 9.01607e-03 ADIIS/DIIS
@DF-RKS iter 3: -2658.55720219176783 2.54001e+01 1.11135e-02 ADIIS/DIIS
@DF-RKS iter 4: -2703.22626077312634 -4.46691e+01 1.90467e-03 ADIIS/DIIS
@DF-RKS iter 5: -2703.51086881871652 -2.84608e-01 1.07382e-03 ADIIS/DIIS
@DF-RKS iter 6: -2703.61754752772822 -1.06679e-01 6.43503e-04 ADIIS/DIIS
@DF-RKS iter 7: -2703.65530537616314 -3.77578e-02 4.40003e-04 ADIIS/DIIS
@DF-RKS iter 8: -2703.67895690057776 -2.36515e-02 1.44468e-04 ADIIS/DIIS
@DF-RKS iter 9: -2703.68082437279918 -1.86747e-03 6.79191e-05 DIIS
@DF-RKS iter 10: -2703.68133872413682 -5.14351e-04 2.29296e-05 DIIS
@DF-RKS iter 11: -2703.68139252400533 -5.37999e-05 6.47796e-06 DIIS
@DF-RKS iter 12: -2703.68139666678371 -4.14278e-06 2.64778e-06 DIIS
@DF-RKS iter 13: -2703.68139758911275 -9.22329e-07 8.51122e-07 DIIS
@DF-RKS iter 14: -2703.68139793772662 -3.48614e-07 3.47698e-07 DIIS
@DF-RKS iter 15: -2703.68139826342167 -3.25695e-07 1.90419e-07 DIIS
@DF-RKS iter 16: -2703.68139858992299 -3.26501e-07 1.94224e-07 DIIS
@DF-RKS iter 17: -2703.68139886916288 -2.79240e-07 1.96717e-07 DIIS
@DF-RKS iter 18: -2703.68139874945427 1.19709e-07 1.90239e-07 DIIS
@DF-RKS iter 19: -2703.68139803206714 7.17387e-07 1.86452e-07 DIIS
@DF-RKS iter 20: -2703.68139622383933 1.80823e-06 5.30911e-07 DIIS
@DF-RKS iter 21: -2703.68139663621969 -4.12380e-07 4.11235e-07 DIIS
@DF-RKS iter 22: -2703.68139533436715 1.30185e-06 1.13052e-06 DIIS
@DF-RKS iter 23: -2703.68139541898154 -8.46144e-08 1.02207e-06 DIIS
@DF-RKS iter 24: -2703.68139582086178 -4.01880e-07 6.09026e-07 DIIS
@DF-RKS iter 25: -2703.68139430301198 1.51785e-06 1.63003e-06 DIIS
@DF-RKS iter 26: -2703.68139482476681 -5.21755e-07 3.77038e-07 DIIS
@DF-RKS iter 27: -2703.68139402618226 7.98585e-07 7.08154e-07 DIIS
@DF-RKS iter 28: -2703.68139115084387 2.87534e-06 2.53861e-06 DIIS
@DF-RKS iter 29: -2703.68139366567220 -2.51483e-06 1.26845e-06 DIIS
@DF-RKS iter 30: -2703.68139450034187 -8.34670e-07 5.42968e-07 DIIS
@DF-RKS iter 31: -2703.68139482370361 -3.23362e-07 2.76816e-07 DIIS
@DF-RKS iter 32: -2703.68139491846432 -9.47607e-08 2.63984e-07 DIIS
@DF-RKS iter 33: -2703.68139490843396 1.00304e-08 2.72577e-07 DIIS
@DF-RKS iter 34: -2703.68139461499641 2.93438e-07 2.71369e-07 DIIS
@DF-RKS iter 35: -2703.68139291986517 1.69513e-06 1.00531e-06 DIIS
@DF-RKS iter 36: -2703.68139534640068 -2.42654e-06 4.86930e-07 DIIS
@DF-RKS iter 37: -2703.68139520215254 1.44248e-07 4.20604e-07 DIIS
@DF-RKS iter 38: -2703.68139455312894 6.49024e-07 4.11628e-07 DIIS
@DF-RKS iter 39: -2703.68139423914499 3.13984e-07 6.05573e-07 DIIS
@DF-RKS iter 40: -2703.68139429523808 -5.60931e-08 5.87291e-07 DIIS
@DF-RKS iter 41: -2703.68139426801235 2.72257e-08 6.02869e-07 DIIS
@DF-RKS iter 42: -2703.68139434584100 -7.78286e-08 5.75129e-07 DIIS
@DF-RKS iter 43: -2703.68139429607800 4.97630e-08 5.97347e-07 DIIS
@DF-RKS iter 44: -2703.68139421447040 8.16076e-08 6.30748e-07 DIIS
@DF-RKS iter 45: -2703.68139413388508 8.05853e-08 6.72870e-07 DIIS
@DF-RKS iter 46: -2703.68139356806023 5.65825e-07 9.73556e-07 DIIS
@DF-RKS iter 47: -2703.68139480503078 -1.23697e-06 5.29918e-07 DIIS
@DF-RKS iter 48: -2703.68139627479695 -1.46977e-06 1.11600e-06 DIIS
@DF-RKS iter 49: -2703.68139596678020 3.08017e-07 9.65733e-07 DIIS
@DF-RKS iter 50: -2703.68139609984837 -1.33068e-07 1.07686e-06 DIIS
@DF-RKS iter 51: -2703.68139625256163 -1.52713e-07 1.26062e-06 DIIS
@DF-RKS iter 52: -2703.68139588823078 3.64331e-07 1.02902e-06 DIIS
@DF-RKS iter 53: -2703.68139598694233 -9.87116e-08 1.30557e-06 DIIS
@DF-RKS iter 54: -2703.68139568334527 3.03597e-07 1.28853e-06 DIIS
@DF-RKS iter 55: -2703.68139545733584 2.26009e-07 1.28475e-06 DIIS
@DF-RKS iter 56: -2703.68139588324539 -4.25910e-07 1.83157e-06 DIIS
@DF-RKS iter 57: -2703.68139173572945 4.14752e-06 2.70149e-06 DIIS
@DF-RKS iter 58: -2703.68139452355990 -2.78783e-06 1.30752e-06 DIIS
@DF-RKS iter 59: -2703.68139476503029 -2.41470e-07 9.10117e-07 DIIS
@DF-RKS iter 60: -2703.68139531441557 -5.49385e-07 6.39354e-07 DIIS
@DF-RKS iter 61: -2703.68139499186827 3.22547e-07 6.64805e-07 DIIS
@DF-RKS iter 62: -2703.68139503904649 -4.71782e-08 6.09962e-07 DIIS
@DF-RKS iter 63: -2703.68139490073736 1.38309e-07 6.14027e-07 DIIS
@DF-RKS iter 64: -2703.68139514719087 -2.46454e-07 5.80530e-07 DIIS
@DF-RKS iter 65: -2703.68139517338432 -2.61934e-08 6.00992e-07 DIIS
@DF-RKS iter 66: -2703.68139505178806 1.21596e-07 5.15066e-07 DIIS
@DF-RKS iter 67: -2703.68139501736323 3.44248e-08 4.07862e-07 DIIS
@DF-RKS iter 68: -2703.68139352383832 1.49352e-06 8.26813e-07 DIIS
@DF-RKS iter 69: -2703.68139819350517 -4.66967e-06 2.98787e-06 DIIS
@DF-RKS iter 70: -2703.68139516162319 3.03188e-06 1.20057e-07 DIIS
@DF-RKS iter 71: -2703.68139819985299 -3.03823e-06 2.37707e-06 DIIS
@DF-RKS iter 72: -2703.68139674177110 1.45808e-06 4.58734e-06 DIIS
@DF-RKS iter 73: -2703.68139475745193 1.98432e-06 1.87180e-06 DIIS
@DF-RKS iter 74: -2703.68139341766300 1.33979e-06 1.47292e-06 DIIS
@DF-RKS iter 75: -2703.68138783996937 5.57769e-06 3.34112e-06 DIIS
@DF-RKS iter 76: -2703.68139446475425 -6.62478e-06 9.84927e-07 DIIS
@DF-RKS iter 77: -2703.68139563041814 -1.16566e-06 1.01306e-06 DIIS
@DF-RKS iter 78: -2703.68139557388577 5.65324e-08 1.10892e-06 DIIS
@DF-RKS iter 79: -2703.68139601144185 -4.37556e-07 1.30171e-06 DIIS
@DF-RKS iter 80: -2703.68139619878229 -1.87340e-07 1.50555e-06 DIIS
@DF-RKS iter 81: -2703.68139617471661 2.40657e-08 1.44149e-06 DIIS
@DF-RKS iter 82: -2703.68139630047972 -1.25763e-07 1.88077e-06 DIIS
@DF-RKS iter 83: -2703.68139500819098 1.29229e-06 8.57847e-07 DIIS
@DF-RKS iter 84: -2703.68139495424566 5.39453e-08 7.88287e-07 DIIS
@DF-RKS iter 85: -2703.68139485785377 9.63919e-08 7.25127e-07 DIIS
@DF-RKS iter 86: -2703.68139259926329 2.25859e-06 9.83773e-07 DIIS
@DF-RKS iter 87: -2703.68139368501215 -1.08575e-06 5.69446e-07 DIIS
@DF-RKS iter 88: -2703.68139309342769 5.91584e-07 7.78255e-07 DIIS
@DF-RKS iter 89: -2703.68139723820696 -4.14478e-06 3.16019e-06 DIIS
@DF-RKS iter 90: -2703.68139415624591 3.08196e-06 5.54826e-07 DIIS
@DF-RKS iter 91: -2703.68139417751490 -2.12690e-08 5.35068e-07 DIIS
@DF-RKS iter 92: -2703.68139402776615 1.49749e-07 5.65465e-07 DIIS
@DF-RKS iter 93: -2703.68139330261783 7.25148e-07 7.02171e-07 DIIS
@DF-RKS iter 94: -2703.68139334615807 -4.35402e-08 6.87363e-07 DIIS
@DF-RKS iter 95: -2703.68139383688504 -4.90727e-07 5.70018e-07 DIIS
@DF-RKS iter 96: -2703.68139451048455 -6.73600e-07 5.36296e-07 DIIS
@DF-RKS iter 97: -2703.68139462126237 -1.10778e-07 5.57883e-07 DIIS
@DF-RKS iter 98: -2703.68139482765628 -2.06394e-07 6.28766e-07 DIIS
@DF-RKS iter 99: -2703.68139597266008 -1.14500e-06 1.60916e-06 DIIS
@DF-RKS iter 100: -2703.68139489448959 1.07817e-06 6.89287e-07 DIIS
@DF-RKS iter 101: -2703.68139503431166 -1.39822e-07 7.73991e-07 DIIS
@DF-RKS iter 102: -2703.68139519710849 -1.62797e-07 8.90496e-07 DIIS
@DF-RKS iter 103: -2703.68139479974616 3.97362e-07 6.78147e-07 DIIS
@DF-RKS iter 104: -2703.68139469063772 1.09108e-07 6.54700e-07 DIIS
@DF-RKS iter 105: -2703.68139455545543 1.35182e-07 6.71610e-07 DIIS
@DF-RKS iter 106: -2703.68137233197558 2.22235e-05 5.20003e-06 DIIS
@DF-RKS iter 107: -2703.68139489191981 -2.25599e-05 5.96247e-07 DIIS
@DF-RKS iter 108: -2703.68139502350687 -1.31587e-07 6.30435e-07 DIIS
@DF-RKS iter 109: -2703.68139494522029 7.82866e-08 5.98056e-07 DIIS
@DF-RKS iter 110: -2703.68139418576720 7.59453e-07 4.97317e-07 DIIS
@DF-RKS iter 111: -2703.68139389650196 2.89265e-07 5.81296e-07 DIIS
@DF-RKS iter 112: -2703.68139095555534 2.94095e-06 1.54656e-06 DIIS
@DF-RKS iter 113: -2703.68139007589434 8.79661e-07 1.78842e-06 DIIS
@DF-RKS iter 114: -2703.68139010036157 -2.44672e-08 1.79061e-06 DIIS
@DF-RKS iter 115: -2703.68139139157756 -1.29122e-06 1.40042e-06 DIIS
@DF-RKS iter 116: -2703.68139168513244 -2.93555e-07 1.30781e-06 DIIS
@DF-RKS iter 117: -2703.68139294379716 -1.25866e-06 8.83847e-07 DIIS
@DF-RKS iter 118: -2703.68139299338281 -4.95857e-08 8.70102e-07 DIIS
@DF-RKS iter 119: -2703.68139316492761 -1.71545e-07 8.20603e-07 DIIS
@DF-RKS iter 120: -2703.68139496219874 -1.79727e-06 5.59722e-07 DIIS
@DF-RKS iter 121: -2703.68139633604596 -1.37385e-06 1.62935e-06 DIIS
@DF-RKS iter 122: -2703.68139234572482 3.99032e-06 1.10845e-06 DIIS
@DF-RKS iter 123: -2703.68139402343422 -1.67771e-06 5.30804e-07 DIIS
@DF-RKS iter 124: -2703.68139403338773 -9.95351e-09 5.29602e-07 DIIS
@DF-RKS iter 125: -2703.68139413604376 -1.02656e-07 5.00454e-07 DIIS
@DF-RKS iter 126: -2703.68139446076793 -3.24724e-07 4.74523e-07 DIIS
@DF-RKS iter 127: -2703.68139451420166 -5.34337e-08 4.79246e-07 DIIS
@DF-RKS iter 128: -2703.68139503130033 -5.17099e-07 6.67136e-07 DIIS
@DF-RKS iter 129: -2703.68139530265853 -2.71358e-07 8.48942e-07 DIIS
@DF-RKS iter 130: -2703.68139531155475 -8.89622e-09 8.64566e-07 DIIS
@DF-RKS iter 131: -2703.68139527055064 4.10041e-08 8.42504e-07 DIIS
@DF-RKS iter 132: -2703.68139598410880 -7.13558e-07 1.29730e-06 DIIS
@DF-RKS iter 133: -2703.68139535009595 6.34013e-07 8.32387e-07 DIIS
@DF-RKS iter 134: -2703.68139566326909 -3.13173e-07 1.08442e-06 DIIS
@DF-RKS iter 135: -2703.68139583805214 -1.74783e-07 1.26979e-06 DIIS
@DF-RKS iter 136: -2703.68139564977992 1.88272e-07 1.35846e-06 DIIS
@DF-RKS iter 137: -2703.68139527246558 3.77314e-07 1.02295e-06 DIIS
@DF-RKS iter 138: -2703.68139131506814 3.95740e-06 1.50959e-06 DIIS
@DF-RKS iter 139: -2703.68139549092984 -4.17586e-06 9.53346e-07 DIIS
@DF-RKS iter 140: -2703.68139544602673 4.49031e-08 9.35841e-07 DIIS
@DF-RKS iter 141: -2703.68139539543108 5.05956e-08 9.07143e-07 DIIS
@DF-RKS iter 142: -2703.68139533329122 6.21399e-08 8.91414e-07 DIIS
@DF-RKS iter 143: -2703.68139468572463 6.47567e-07 8.18476e-07 DIIS
@DF-RKS iter 144: -2703.68139440252253 2.83202e-07 9.01175e-07 DIIS
@DF-RKS iter 145: -2703.68139505460431 -6.52082e-07 8.07757e-07 DIIS
@DF-RKS iter 146: -2703.68139536442823 -3.09824e-07 8.93002e-07 DIIS
@DF-RKS iter 147: -2703.68139509695811 2.67470e-07 8.61059e-07 DIIS
@DF-RKS iter 148: -2703.68139548991758 -3.92959e-07 1.02707e-06 DIIS
@DF-RKS iter 149: -2703.68139441896074 1.07096e-06 9.24680e-07 DIIS
@DF-RKS iter 150: -2703.68139509011371 -6.71153e-07 8.24373e-07 DIIS
@DF-RKS iter 151: -2703.68139574472798 -6.54614e-07 9.83334e-07 DIIS
@DF-RKS iter 152: -2703.68139812497884 -2.38025e-06 2.37454e-06 DIIS
@DF-RKS iter 153: -2703.68139818502095 -6.00421e-08 1.87948e-06 DIIS
@DF-RKS iter 154: -2703.68139372823180 4.45679e-06 1.02724e-06 DIIS
@DF-RKS iter 155: -2703.68138482076029 8.90747e-06 3.81088e-06 DIIS
@DF-RKS iter 156: -2703.68139582500362 -1.10042e-05 1.20580e-06 DIIS
@DF-RKS iter 157: -2703.68139522598813 5.99015e-07 9.51599e-07 DIIS
@DF-RKS iter 158: -2703.68139529567998 -6.96919e-08 9.97378e-07 DIIS
@DF-RKS iter 159: -2703.68139513929327 1.56387e-07 9.44470e-07 DIIS
@DF-RKS iter 160: -2703.68139489408395 2.45209e-07 8.90497e-07 DIIS
@DF-RKS iter 161: -2703.68139475405405 1.40030e-07 8.82026e-07 DIIS
@DF-RKS iter 162: -2703.68139467298352 8.10705e-08 8.85419e-07 DIIS
@DF-RKS iter 163: -2703.68138807707373 6.59591e-06 3.38171e-06 DIIS
@DF-RKS iter 164: -2703.68138877553065 -6.98457e-07 3.25739e-06 DIIS
@DF-RKS iter 165: -2703.68139306878447 -4.29325e-06 1.50729e-06 DIIS
@DF-RKS iter 166: -2703.68139341158439 -3.42800e-07 1.08284e-06 DIIS
@DF-RKS iter 167: -2703.68139334903435 6.25500e-08 9.14520e-07 DIIS
@DF-RKS iter 168: -2703.68139332538476 2.36496e-08 9.19106e-07 DIIS
@DF-RKS iter 169: -2703.68139393307774 -6.07693e-07 4.96060e-07 DIIS
@DF-RKS iter 170: -2703.68139447014846 -5.37071e-07 2.15195e-07 DIIS
@DF-RKS iter 171: -2703.68139487557301 -4.05425e-07 2.55234e-07 DIIS
@DF-RKS iter 172: -2703.68139574615043 -8.70577e-07 6.94203e-07 DIIS
@DF-RKS iter 173: -2703.68139328181269 2.46434e-06 6.89283e-07 DIIS
@DF-RKS iter 174: -2703.68139167034542 1.61147e-06 1.32048e-06 DIIS
@DF-RKS iter 175: -2703.68139514640734 -3.47606e-06 3.16536e-07 DIIS
@DF-RKS iter 176: -2703.68139462497129 5.21436e-07 3.71356e-07 DIIS
@DF-RKS iter 177: -2703.68139425942582 3.65545e-07 5.21245e-07 DIIS
@DF-RKS iter 178: -2703.68139429786061 -3.84348e-08 5.23725e-07 DIIS
@DF-RKS iter 179: -2703.68139422981767 6.80429e-08 5.69594e-07 DIIS
@DF-RKS iter 180: -2703.68139429303028 -6.32126e-08 5.36635e-07 DIIS
@DF-RKS iter 181: -2703.68139431829968 -2.52694e-08 5.28172e-07 DIIS
@DF-RKS iter 182: -2703.68139435579769 -3.74980e-08 5.24481e-07 DIIS
@DF-RKS iter 183: -2703.68139502135136 -6.65554e-07 2.90827e-07 DIIS
@DF-RKS iter 184: -2703.68139537147408 -3.50123e-07 4.53111e-07 DIIS
@DF-RKS iter 185: -2703.68139781418995 -2.44272e-06 2.86619e-06 DIIS
@DF-RKS iter 186: -2703.68139672527877 1.08891e-06 1.73201e-06 DIIS
@DF-RKS iter 187: -2703.68139698138293 -2.56104e-07 4.62803e-06 DIIS
@DF-RKS iter 188: -2703.68139449851424 2.48287e-06 7.46101e-08 DIIS
@DF-RKS iter 189: -2703.68139291487932 1.58363e-06 8.41272e-07 DIIS
@DF-RKS iter 190: -2703.68139549021225 -2.57533e-06 7.09139e-07 DIIS
@DF-RKS iter 191: -2703.68139562695114 -1.36739e-07 9.76560e-07 DIIS
@DF-RKS iter 192: -2703.68139661779924 -9.90848e-07 1.94676e-06 DIIS
@DF-RKS iter 193: -2703.68139719733108 -5.79532e-07 4.94207e-06 DIIS
@DF-RKS iter 194: -2703.68139543715597 1.76018e-06 6.74993e-06 DIIS
@DF-RKS iter 195: -2703.68138729238717 8.14477e-06 1.02433e-05 DIIS
@DF-RKS iter 196: -2703.68138583060590 1.46178e-06 1.06650e-05 DIIS
@DF-RKS iter 197: -2703.68139149758463 -5.66698e-06 8.79823e-06 DIIS
@DF-RKS iter 198: -2703.68139398585572 -2.48827e-06 7.69915e-06 DIIS
@DF-RKS iter 199: -2703.68139411186530 -1.26010e-07 7.61371e-06 DIIS
@DF-RKS iter 200: -2703.68139501135920 -8.99494e-07 3.55819e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176200}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 17 October 2024 04:31PM
Process ID: 228
Host: openff-qca-qm-jw-phos-dc7495cbc-bs4pp
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.050742478737252, -8.258398925693724, -2.162303384102899, -6.206000651364641,
-7.896397351111459, -0.35486343452875413, -5.475469087426635, -9.907752699373322,
1.0178687472193972, -3.68587721786698, -9.454430096958648, 2.80245099235992,
-2.494595418580734, -7.316868512270889, 3.373557759438287, -3.2239374319393153,
-5.340787912754155, 1.9313306335251827, -5.129352170647625, -5.514256018404027,
0.0705543402069917, -5.566860324733782, -3.1949175115616963, -1.035366039739166,
-3.9458010035740383, -1.6818244626614145, 0.13589677042583834, -2.4720548019336315,
-2.8537141183206463, 1.9502463130885708, -0.5433264931609674, -1.6465479540646553,
3.6298650764478952, -0.13523614023192307, -3.0380492640236922, 5.099829844411988,
1.9463348969108762, -0.9552343723814537, 2.2983940944172008, 3.464973329980322,
-3.161580150084508, 1.9875698421277126, 1.5683929773446907, -0.07267733441116178,
0.4590721730471661, 2.9006061425928023, 1.053260800693696, 4.199153763020718,
3.5500546547942777, -0.23737995374007326, 6.370378596528064, 5.670821965289157,
1.1568212586075066, 8.685751195533479, 5.859618881391715, -1.037092099217644,
10.57633959455938, 4.200926342330442, 3.500920154780008, 9.583810661857642, 8.0540155119517,
1.677095934405799, 7.100481477091009, 4.4307256869475085, 2.229742712554866,
3.414640605442681, 0.4363360153316615, 2.628577923771427, 4.46653765001941,
-0.5772253953095006, 4.318132386800068, 2.303835992130079, 1.01871028597384,
6.338624094878685, 1.565419974642916, -0.2765824648207613, 8.524104592102056,
-0.3749695509740437, -0.8124009283104141, 6.584880909562069, -2.8102569296855546,
-1.9589828695194702, 6.4648546361155015, -5.705890271903267, -1.1546956056008462,
3.3921518899383116, -6.202261361899782, 1.4587486618076686, 2.833165057371056,
-6.009831985564569, -0.416872331803231, 8.069091258401409, -7.494312772476293,
-4.800115898104336, 6.485378907326492, -5.771770278010934, 1.8006303032764754,
10.362515489868777, -0.9709070514088052, -2.7718302036747455, 9.368750703254848,
0.7127651509190507, 0.5023474242655173, 3.577746778956422, 6.298323297041154,
-1.5503921904926814, 0.6003078324156021, 4.622027615627905, -8.447038952620256,
-10.049876437767628, -2.6781440306652717, -8.265423690256101, -6.83536540727246,
-3.417178140977939, -3.1554482504048, -11.10489963671844, 3.919966251421438,
-3.7242213125256116, 0.3103085871171921, -0.2639841241676705, 5.1806947865034845,
-2.6195364744831684, 2.3402765548122506, -2.4092884290588876, 5.051116256055504,
2.9549523744888027, -0.9872190214479202, 3.157361138577512, 0.6381293330250286,
1.6888205043439606, 0.791234453399606, -6.323501348555388, 2.194643182411908,
3.3074208851560147, -4.128806894398242, 2.5645345125853707, 3.8860164841927367,
-7.423686082626665],
'id': 122268031,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp7gb92wgo_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-bs4pp
*** at Thu Oct 17 16:31:44 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.050742478737 -8.258398925694 -2.162303384103 14.003074004430
C -6.206000651365 -7.896397351111 -0.354863434529 12.000000000000
N -5.475469087427 -9.907752699373 1.017868747219 14.003074004430
C -3.685877217867 -9.454430096959 2.802450992360 12.000000000000
N -2.494595418581 -7.316868512271 3.373557759438 14.003074004430
C -3.223937431939 -5.340787912754 1.931330633525 12.000000000000
C -5.129352170648 -5.514256018404 0.070554340207 12.000000000000
N -5.566860324734 -3.194917511562 -1.035366039739 14.003074004430
C -3.945801003574 -1.681824462661 0.135896770426 12.000000000000
N -2.472054801934 -2.853714118321 1.950246313089 14.003074004430
C -0.543326493161 -1.646547954065 3.629865076448 12.000000000000
H -0.135236140232 -3.038049264024 5.099829844412 1.007825032230
C 1.946334896911 -0.955234372381 2.298394094417 12.000000000000
O 3.464973329980 -3.161580150085 1.987569842128 15.994914619570
H 1.568392977345 -0.072677334411 0.459072173047 1.007825032230
C 2.900606142593 1.053260800694 4.199153763021 12.000000000000
O 3.550054654794 -0.237379953740 6.370378596528 15.994914619570
P 5.670821965289 1.156821258608 8.685751195533 30.973761998420
O 5.859618881392 -1.037092099218 10.576339594559 15.994914619570
O 4.200926342330 3.500920154780 9.583810661858 15.994914619570
O 8.054015511952 1.677095934406 7.100481477091 15.994914619570
H 4.430725686948 2.229742712555 3.414640605443 1.007825032230
C 0.436336015332 2.628577923771 4.466537650019 12.000000000000
C -0.577225395310 4.318132386800 2.303835992130 12.000000000000
O 1.018710285974 6.338624094879 1.565419974643 15.994914619570
P -0.276582464821 8.524104592102 -0.374969550974 30.973761998420
O -0.812400928310 6.584880909562 -2.810256929686 15.994914619570
P -1.958982869519 6.464854636116 -5.705890271903 30.973761998420
O -1.154695605601 3.392151889938 -6.202261361900 15.994914619570
C 1.458748661808 2.833165057371 -6.009831985565 12.000000000000
O -0.416872331803 8.069091258401 -7.494312772476 15.994914619570
O -4.800115898104 6.485378907326 -5.771770278011 15.994914619570
O 1.800630303276 10.362515489869 -0.970907051409 15.994914619570
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 238 | 46 | 0 | 34 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20449 | 105 | 3 | 111 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175495, 137175673, 137190303, 137230744, 137589884, 137868191, 138112638,
138121478, 138136308, 138252264, 138261902, 138306029, 138329292, 138334756,
138430410, 138495987, 138528271, 138531003}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 22-23-24 175.31
ids :
{137175545, 137175546}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Saturday, 19 October 2024 08:43AM
Process ID: 138
Host: openff-qca-qm-jw-phos-dc7495cbc-wltz8
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-10.707368705643288, -4.6919783207911, -1.9403800351842653, -9.126760166371861,
-2.987292227690975, -0.7262083630772335, -9.891082256695201, -0.5826160386165338,
-0.49193616909116755, -8.302329672952672, 1.0606367456702006, 0.7009046485406856,
-6.041022551517787, 0.5777719149980095, 1.693314468478181, -5.341559667205014,
-1.8366129737329437, 1.4327463761565042, -6.773058400235971, -3.7384693022364193,
0.23944985807090027, -5.503347887252134, -6.0345894982342, 0.2702723735818114,
-3.3629528272572737, -5.477294273408026, 1.4611900209068638, -3.138778620749693,
-3.005742999727119, 2.217782724133615, -0.960814904698968, -1.8945262000091467,
3.5771450613615543, -0.15968239860987304, -3.419196575217519, 4.746823842805717,
1.009046695444305, -0.7680774233610769, 1.8298368305080452, 2.664093386410056,
-2.694551868346019, 0.8987090403216477, 0.08117929794909659, 0.1681821910889581,
0.2237797868118192, 2.2951907530856066, 1.216228983489186, 3.5238258362738604,
4.007254907228153, -0.10653725724381674, 5.071636430145397, 6.365093987882195,
1.4425310515801013, 6.69779357112111, 7.693339606820374, -0.797028739057505,
8.005660349101943, 4.958168852441292, 3.270055738732838, 8.449206922647779,
7.8922601972497635, 2.688987006129198, 4.5339641254906144, 3.324919454073432,
2.693631113063746, 2.4906783616611463, -0.045424548132517076, 2.220585778369144,
4.99280026394407, -1.4011501263701234, 4.396912999390283, 3.6232322575724862,
-3.6501168635768666, 5.160657114643608, 4.9254233570938135, -5.513122512398321,
7.274182708040044, 3.539620187328348, -4.17876075717066, 10.067749310797533,
4.033927112236936, -3.509795573323052, 11.88809273391586, 6.502667767460882,
-2.175605767061153, 14.20939821000029, 4.810475632064408, -0.018684425848153226,
13.531221084084276, 3.366417256117152, -1.480069210826441, 10.710033043325447,
8.097841489576052, -5.8681420746410975, 13.010047798356926, 7.636332375771255,
-8.025848175666818, 7.170278003467095, 4.873843845942377, -5.343319906003834,
6.857084044242301, 0.7060529413340485, 0.44237810803693867, 2.718972368968895,
6.933440131689711, -1.8179833300788493, 0.07629351306613684, 5.105775304538408,
-12.423928227078646, -4.107432431872099, -2.5241993488112526, -10.216473959616206,
-6.528093727428661, -2.0549047452949774, -8.942050943312983, 3.0074527690328994,
0.8692036782804258, -1.8656925256270236, -6.816841264048457, 1.8444835774871624,
3.8772284583065137, -1.8482393109174988, -0.17898170896070162, -1.9871557839225633,
3.699730494851961, 1.76302977256342, -0.1272467240305245, 6.012708095454357,
3.3913397389751294, 0.6473920627524067, 15.225854515211998, 2.361128447567452,
-0.5023483541057137, 12.050090966618319, 1.9994247138658818, 1.4851522160588368,
12.825663305128616, 4.6076726143706175],
'id': 122268032,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp6_ub1zxr_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-wltz8
*** at Sat Oct 19 08:43:50 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -10.707368705643 -4.691978320791 -1.940380035184 14.003074004430
C -9.126760166372 -2.987292227691 -0.726208363077 12.000000000000
N -9.891082256695 -0.582616038617 -0.491936169091 14.003074004430
C -8.302329672953 1.060636745670 0.700904648541 12.000000000000
N -6.041022551518 0.577771914998 1.693314468478 14.003074004430
C -5.341559667205 -1.836612973733 1.432746376157 12.000000000000
C -6.773058400236 -3.738469302236 0.239449858071 12.000000000000
N -5.503347887252 -6.034589498234 0.270272373582 14.003074004430
C -3.362952827257 -5.477294273408 1.461190020907 12.000000000000
N -3.138778620750 -3.005742999727 2.217782724134 14.003074004430
C -0.960814904699 -1.894526200009 3.577145061362 12.000000000000
H -0.159682398610 -3.419196575218 4.746823842806 1.007825032230
C 1.009046695444 -0.768077423361 1.829836830508 12.000000000000
O 2.664093386410 -2.694551868346 0.898709040322 15.994914619570
H 0.081179297949 0.168182191089 0.223779786812 1.007825032230
C 2.295190753086 1.216228983489 3.523825836274 12.000000000000
O 4.007254907228 -0.106537257244 5.071636430145 15.994914619570
P 6.365093987882 1.442531051580 6.697793571121 30.973761998420
O 7.693339606820 -0.797028739058 8.005660349102 15.994914619570
O 4.958168852441 3.270055738733 8.449206922648 15.994914619570
O 7.892260197250 2.688987006129 4.533964125491 15.994914619570
H 3.324919454073 2.693631113064 2.490678361661 1.007825032230
C -0.045424548133 2.220585778369 4.992800263944 12.000000000000
C -1.401150126370 4.396912999390 3.623232257572 12.000000000000
O -3.650116863577 5.160657114644 4.925423357094 15.994914619570
P -5.513122512398 7.274182708040 3.539620187328 30.973761998420
O -4.178760757171 10.067749310798 4.033927112237 15.994914619570
P -3.509795573323 11.888092733916 6.502667767461 30.973761998420
O -2.175605767061 14.209398210000 4.810475632064 15.994914619570
C -0.018684425848 13.531221084084 3.366417256117 12.000000000000
O -1.480069210826 10.710033043325 8.097841489576 15.994914619570
O -5.868142074641 13.010047798357 7.636332375771 15.994914619570
O -8.025848175667 7.170278003467 4.873843845942 15.994914619570
O -5.343319906004 6.857084044242 0.706052941334 15.994914619570
H 0.442378108037 2.718972368969 6.933440131690 1.007825032230
O -1.817983330079 0.076293513066 5.105775304538 15.994914619570
H -12.423928227079 -4.107432431872 -2.524199348811 1.007825032230
H -10.216473959616 -6.528093727429 -2.054904745295 1.007825032230
H -8.942050943313 3.007452769033 0.869203678280 1.007825032230
H -1.865692525627 -6.816841264048 1.844483577487 1.007825032230
H 3.877228458307 -1.848239310917 -0.178981708961 1.007825032230
H -1.987155783923 3.699730494852 1.763029772563 1.007825032230
H -0.127246724031 6.012708095454 3.391339738975 1.007825032230
H 0.647392062752 15.225854515212 2.361128447567 1.007825032230
H -0.502348354106 12.050090966618 1.999424713866 1.007825032230
H 1.485152216059 12.825663305129 4.607672614371 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00311 B = 0.00176 C = 0.00134 [cm^-1]
Rotational constants: A = 93.18328 B = 52.61602 C = 40.14125 [MHz]
Nuclear repulsion = 4165.537018027202976
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 938702
Total Blocks = 6614
Max Points = 256
Max Functions = 314
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.425 GiB; user supplied 18.691 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 19139
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 34.9083
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.309 [GiB].
Minimum eigenvalue in the overlap matrix is 8.9144919214E-04.
Reciprocal condition number of the overlap matrix is 1.2641831111E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2703.06653929281492 -2.70307e+03 0.00000e+00
@DF-RKS iter 1: -2701.14704112213622 1.91950e+00 4.78340e-03 ADIIS/DIIS
@DF-RKS iter 2: -2679.91041640132380 2.12366e+01 9.79699e-03 ADIIS/DIIS
@DF-RKS iter 3: -2669.53229959915780 1.03781e+01 1.01144e-02 ADIIS/DIIS
@DF-RKS iter 4: -2703.14485065051076 -3.36126e+01 2.03271e-03 ADIIS/DIIS
@DF-RKS iter 5: -2703.43097079428162 -2.86120e-01 1.29366e-03 ADIIS/DIIS
@DF-RKS iter 6: -2703.60628893746980 -1.75318e-01 4.89185e-04 ADIIS/DIIS
@DF-RKS iter 7: -2703.62043562418739 -1.41467e-02 4.06016e-04 ADIIS/DIIS
@DF-RKS iter 8: -2703.63972910664188 -1.92935e-02 1.59458e-04 ADIIS/DIIS
@DF-RKS iter 9: -2703.64218520345594 -2.45610e-03 7.22074e-05 DIIS
@DF-RKS iter 10: -2703.64276190054670 -5.76697e-04 2.13116e-05 DIIS
@DF-RKS iter 11: -2703.64280265090792 -4.07504e-05 9.38963e-06 DIIS
@DF-RKS iter 12: -2703.64281140489766 -8.75399e-06 2.52870e-06 DIIS
@DF-RKS iter 13: -2703.64281220994371 -8.05046e-07 9.49734e-07 DIIS
@DF-RKS iter 14: -2703.64281250797058 -2.98027e-07 3.10961e-07 DIIS
@DF-RKS iter 15: -2703.64281275612575 -2.48155e-07 1.83636e-07 DIIS
@DF-RKS iter 16: -2703.64281301391611 -2.57790e-07 1.52297e-07 DIIS
@DF-RKS iter 17: -2703.64281320874397 -1.94828e-07 1.57720e-07 DIIS
@DF-RKS iter 18: -2703.64281344869823 -2.39954e-07 1.70849e-07 DIIS
@DF-RKS iter 19: -2703.64281330950826 1.39190e-07 1.49358e-07 DIIS
@DF-RKS iter 20: -2703.64281323759678 7.19115e-08 1.48995e-07 DIIS
@DF-RKS iter 21: -2703.64281343178618 -1.94189e-07 1.54558e-07 DIIS
@DF-RKS iter 22: -2703.64281363847203 -2.06686e-07 1.68247e-07 DIIS
@DF-RKS iter 23: -2703.64281165358489 1.98489e-06 3.76066e-07 DIIS
@DF-RKS iter 24: -2703.64281138828983 2.65295e-07 4.44049e-07 DIIS
@DF-RKS iter 25: -2703.64281114246387 2.45826e-07 6.89356e-07 DIIS
@DF-RKS iter 26: -2703.64281004448821 1.09798e-06 1.34069e-06 DIIS
@DF-RKS iter 27: -2703.64281029755011 -2.53062e-07 1.34104e-06 DIIS
@DF-RKS iter 28: -2703.64281090457143 -6.07021e-07 7.27780e-07 DIIS
@DF-RKS iter 29: -2703.64280997356718 9.31004e-07 1.51068e-06 DIIS
@DF-RKS iter 30: -2703.64281080294086 -8.29374e-07 1.20871e-06 DIIS
@DF-RKS iter 31: -2703.64281013636810 6.66573e-07 2.41262e-06 DIIS
@DF-RKS iter 32: -2703.64281031029714 -1.73929e-07 1.92688e-06 DIIS
@DF-RKS iter 33: -2703.64281041097956 -1.00682e-07 1.25732e-07 DIIS
@DF-RKS iter 34: -2703.64281015782217 2.53157e-07 1.12354e-07 DIIS
@DF-RKS iter 35: -2703.64280940419894 7.53623e-07 9.77647e-07 DIIS
@DF-RKS iter 36: -2703.64281006023839 -6.56039e-07 3.60353e-07 DIIS
@DF-RKS iter 37: -2703.64281061440943 -5.54171e-07 4.02318e-07 DIIS
@DF-RKS iter 38: -2703.64281139707373 -7.82664e-07 9.51419e-07 DIIS
@DF-RKS iter 39: -2703.64281121377508 1.83299e-07 8.30043e-07 DIIS
@DF-RKS iter 40: -2703.64281061173278 6.02042e-07 8.19860e-07 DIIS
@DF-RKS iter 41: -2703.64281027864672 3.33086e-07 8.60442e-07 DIIS
@DF-RKS iter 42: -2703.64281035110207 -7.24554e-08 8.08536e-07 DIIS
@DF-RKS iter 43: -2703.64281039224215 -4.11401e-08 8.76454e-07 DIIS
@DF-RKS iter 44: -2703.64281040884498 -1.66028e-08 9.15383e-07 DIIS
@DF-RKS iter 45: -2703.64281031688552 9.19595e-08 8.03424e-07 DIIS
@DF-RKS iter 46: -2703.64280950510874 8.11777e-07 8.35005e-07 DIIS
@DF-RKS iter 47: -2703.64280986037647 -3.55268e-07 8.37992e-07 DIIS
@DF-RKS iter 48: -2703.64281014844346 -2.88067e-07 5.46861e-07 DIIS
@DF-RKS iter 49: -2703.64281033074667 -1.82303e-07 5.53178e-07 DIIS
@DF-RKS iter 50: -2703.64281047433860 -1.43592e-07 6.04050e-07 DIIS
@DF-RKS iter 51: -2703.64281038050831 9.38303e-08 5.24498e-07 DIIS
@DF-RKS iter 52: -2703.64281017702069 2.03488e-07 4.63955e-07 DIIS
@DF-RKS iter 53: -2703.64281017148460 5.53609e-09 4.55344e-07 DIIS
@DF-RKS iter 54: -2703.64281013778327 3.37013e-08 4.45322e-07 DIIS
@DF-RKS iter 55: -2703.64281011268258 2.51007e-08 4.29530e-07 DIIS
@DF-RKS iter 56: -2703.64281003348833 7.91943e-08 4.18872e-07 DIIS
@DF-RKS iter 57: -2703.64280931238454 7.21104e-07 8.31151e-07 DIIS
@DF-RKS iter 58: -2703.64280975878000 -4.46395e-07 4.97651e-07 DIIS
@DF-RKS iter 59: -2703.64280983802382 -7.92438e-08 3.87504e-07 DIIS
@DF-RKS iter 60: -2703.64280989129611 -5.32723e-08 3.42803e-07 DIIS
@DF-RKS iter 61: -2703.64281006488409 -1.73588e-07 2.20651e-07 DIIS
@DF-RKS iter 62: -2703.64280992034855 1.44536e-07 2.30504e-07 DIIS
@DF-RKS iter 63: -2703.64280924331251 6.77036e-07 5.78057e-07 DIIS
@DF-RKS iter 64: -2703.64280947524412 -2.31932e-07 4.55020e-07 DIIS
@DF-RKS iter 65: -2703.64280974452731 -2.69283e-07 2.99032e-07 DIIS
@DF-RKS iter 66: -2703.64281013229220 -3.87765e-07 2.26059e-07 DIIS
@DF-RKS iter 67: -2703.64281044610061 -3.13808e-07 3.95485e-07 DIIS
@DF-RKS iter 68: -2703.64281002895041 4.17150e-07 2.55792e-07 DIIS
@DF-RKS iter 69: -2703.64280986932681 1.59624e-07 3.27027e-07 DIIS
@DF-RKS iter 70: -2703.64280986975382 -4.27008e-10 3.34305e-07 DIIS
@DF-RKS iter 71: -2703.64280988636619 -1.66124e-08 3.30297e-07 DIIS
@DF-RKS iter 72: -2703.64280988856535 -2.19916e-09 2.98733e-07 DIIS
@DF-RKS iter 73: -2703.64280976674081 1.21825e-07 3.85152e-07 DIIS
@DF-RKS iter 74: -2703.64280981739512 -5.06543e-08 3.83489e-07 DIIS
@DF-RKS iter 75: -2703.64280945491828 3.62477e-07 6.18596e-07 DIIS
@DF-RKS iter 76: -2703.64280924901414 2.05904e-07 7.13737e-07 DIIS
@DF-RKS iter 77: -2703.64280979573368 -5.46720e-07 3.23047e-07 DIIS
@DF-RKS iter 78: -2703.64281005786006 -2.62126e-07 1.96998e-07 DIIS
@DF-RKS iter 79: -2703.64281006669671 -8.83665e-09 1.96228e-07 DIIS
@DF-RKS iter 80: -2703.64281017938765 -1.12691e-07 2.30252e-07 DIIS
@DF-RKS iter 81: -2703.64281026293474 -8.35471e-08 2.64763e-07 DIIS
@DF-RKS iter 82: -2703.64281032752069 -6.45859e-08 2.97042e-07 DIIS
@DF-RKS iter 83: -2703.64281007143563 2.56085e-07 2.37472e-07 DIIS
@DF-RKS iter 84: -2703.64280965394664 4.17489e-07 4.40800e-07 DIIS
@DF-RKS iter 85: -2703.64280977148155 -1.17535e-07 3.56088e-07 DIIS
@DF-RKS iter 86: -2703.64280927205209 4.99429e-07 6.63416e-07 DIIS
@DF-RKS iter 87: -2703.64280872444215 5.47610e-07 9.80533e-07 DIIS
@DF-RKS iter 88: -2703.64280957841538 -8.53973e-07 4.41970e-07 DIIS
@DF-RKS iter 89: -2703.64280939049922 1.87916e-07 5.55424e-07 DIIS
@DF-RKS iter 90: -2703.64280982464288 -4.34144e-07 3.64199e-07 DIIS
@DF-RKS iter 91: -2703.64281040605374 -5.81411e-07 5.43125e-07 DIIS
@DF-RKS iter 92: -2703.64280920093506 1.20512e-06 6.07073e-07 DIIS
@DF-RKS iter 93: -2703.64280962920293 -4.28268e-07 3.50510e-07 DIIS
@DF-RKS iter 94: -2703.64281008196394 -4.52761e-07 2.83337e-07 DIIS
@DF-RKS iter 95: -2703.64280890043528 1.18153e-06 6.99483e-07 DIIS
@DF-RKS iter 96: -2703.64280895762431 -5.71890e-08 6.88257e-07 DIIS
@DF-RKS iter 97: -2703.64280973358836 -7.75964e-07 3.65619e-07 DIIS
@DF-RKS iter 98: -2703.64280976650207 -3.29137e-08 3.37425e-07 DIIS
@DF-RKS iter 99: -2703.64280974851454 1.79875e-08 3.33319e-07 DIIS
@DF-RKS iter 100: -2703.64280975909833 -1.05838e-08 3.52463e-07 DIIS
@DF-RKS iter 101: -2703.64280981218326 -5.30849e-08 3.36059e-07 DIIS
@DF-RKS iter 102: -2703.64280983963499 -2.74517e-08 2.34788e-07 DIIS
@DF-RKS iter 103: -2703.64280976559439 7.40406e-08 2.44039e-07 DIIS
@DF-RKS iter 104: -2703.64280970756590 5.80285e-08 2.82046e-07 DIIS
@DF-RKS iter 105: -2703.64281000149276 -2.93927e-07 1.88089e-07 DIIS
@DF-RKS iter 106: -2703.64281007787440 -7.63816e-08 1.98896e-07 DIIS
@DF-RKS iter 107: -2703.64281206110672 -1.98323e-06 2.04900e-06 DIIS
@DF-RKS iter 108: -2703.64281146248595 5.98621e-07 1.45267e-06 DIIS
@DF-RKS iter 109: -2703.64281121263457 2.49851e-07 6.04499e-06 DIIS
@DF-RKS iter 110: -2703.64280980560989 1.40702e-06 2.99687e-07 DIIS
@DF-RKS iter 111: -2703.64280954386140 2.61748e-07 4.93374e-07 DIIS
@DF-RKS iter 112: -2703.64280952165609 2.22053e-08 5.10358e-07 DIIS
@DF-RKS iter 113: -2703.64280946722738 5.44287e-08 5.36989e-07 DIIS
@DF-RKS iter 114: -2703.64280956413995 -9.69126e-08 4.88851e-07 DIIS
@DF-RKS iter 115: -2703.64280965048238 -8.63424e-08 4.43733e-07 DIIS
@DF-RKS iter 116: -2703.64280991583837 -2.65356e-07 3.30354e-07 DIIS
@DF-RKS iter 117: -2703.64281003257383 -1.16735e-07 3.39264e-07 DIIS
@DF-RKS iter 118: -2703.64281015649658 -1.23923e-07 3.76352e-07 DIIS
@DF-RKS iter 119: -2703.64281018448310 -2.79865e-08 3.91493e-07 DIIS
@DF-RKS iter 120: -2703.64280993666853 2.47815e-07 3.20019e-07 DIIS
@DF-RKS iter 121: -2703.64280997029300 -3.36245e-08 3.22684e-07 DIIS
@DF-RKS iter 122: -2703.64280997768719 -7.39419e-09 3.23665e-07 DIIS
@DF-RKS iter 123: -2703.64281003608630 -5.83991e-08 3.34806e-07 DIIS
@DF-RKS iter 124: -2703.64280997433434 6.17520e-08 3.24176e-07 DIIS
@DF-RKS iter 125: -2703.64281000552182 -3.11875e-08 3.28157e-07 DIIS
@DF-RKS iter 126: -2703.64281023161720 -2.26095e-07 4.19448e-07 DIIS
@DF-RKS iter 127: -2703.64281013949767 9.21195e-08 3.85365e-07 DIIS
@DF-RKS iter 128: -2703.64281001171776 1.27780e-07 3.83569e-07 DIIS
@DF-RKS iter 129: -2703.64280988754263 1.24175e-07 3.97196e-07 DIIS
@DF-RKS iter 130: -2703.64281015021106 -2.62668e-07 3.34051e-07 DIIS
@DF-RKS iter 131: -2703.64281035764088 -2.07430e-07 3.44234e-07 DIIS
@DF-RKS iter 132: -2703.64281194084833 -1.58321e-06 1.85248e-06 DIIS
@DF-RKS iter 133: -2703.64281185331538 8.75330e-08 1.70465e-06 DIIS
@DF-RKS iter 134: -2703.64280900201766 2.85130e-06 6.09508e-07 DIIS
@DF-RKS iter 135: -2703.64281248680345 -3.48479e-06 4.65821e-06 DIIS
@DF-RKS iter 136: -2703.64280763947454 4.84733e-06 8.25230e-06 DIIS
@DF-RKS iter 137: -2703.64281049981446 -2.86034e-06 6.90634e-07 DIIS
@DF-RKS iter 138: -2703.64281059353061 -9.37162e-08 8.32417e-07 DIIS
@DF-RKS iter 139: -2703.64281044600648 1.47524e-07 9.01945e-07 DIIS
@DF-RKS iter 140: -2703.64281055147285 -1.05466e-07 9.14146e-07 DIIS
@DF-RKS iter 141: -2703.64281078093109 -2.29458e-07 1.10423e-06 DIIS
@DF-RKS iter 142: -2703.64281088159350 -1.00662e-07 1.24888e-06 DIIS
@DF-RKS iter 143: -2703.64281062528926 2.56304e-07 1.10919e-06 DIIS
@DF-RKS iter 144: -2703.64280989184908 7.33440e-07 4.46002e-07 DIIS
@DF-RKS iter 145: -2703.64280986827134 2.35777e-08 3.47711e-07 DIIS
@DF-RKS iter 146: -2703.64280966631441 2.01957e-07 3.09253e-07 DIIS
@DF-RKS iter 147: -2703.64281038582612 -7.19512e-07 6.29952e-07 DIIS
@DF-RKS iter 148: -2703.64281048500970 -9.91836e-08 6.48165e-07 DIIS
@DF-RKS iter 149: -2703.64281014680000 3.38210e-07 3.98020e-07 DIIS
@DF-RKS iter 150: -2703.64281028570304 -1.38903e-07 4.77334e-07 DIIS
@DF-RKS iter 151: -2703.64281041920049 -1.33497e-07 5.46766e-07 DIIS
@DF-RKS iter 152: -2703.64281069097660 -2.71776e-07 7.81316e-07 DIIS
@DF-RKS iter 153: -2703.64281186437802 -1.17340e-06 2.08928e-06 DIIS
@DF-RKS iter 154: -2703.64280425045126 7.61393e-06 2.34594e-06 DIIS
@DF-RKS iter 155: -2703.64281026664639 -6.01620e-06 4.16090e-07 DIIS
@DF-RKS iter 156: -2703.64281052129809 -2.54652e-07 6.18995e-07 DIIS
@DF-RKS iter 157: -2703.64281053877676 -1.74787e-08 6.32907e-07 DIIS
@DF-RKS iter 158: -2703.64281058385859 -4.50818e-08 6.70957e-07 DIIS
@DF-RKS iter 159: -2703.64281058841925 -4.56066e-09 6.76452e-07 DIIS
@DF-RKS iter 160: -2703.64281061203519 -2.36159e-08 6.96918e-07 DIIS
@DF-RKS iter 161: -2703.64281063856515 -2.65300e-08 7.17189e-07 DIIS
@DF-RKS iter 162: -2703.64281061498605 2.35791e-08 6.96521e-07 DIIS
@DF-RKS iter 163: -2703.64281043126493 1.83721e-07 5.49209e-07 DIIS
@DF-RKS iter 164: -2703.64281022484829 2.06417e-07 4.18613e-07 DIIS
@DF-RKS iter 165: -2703.64280910811658 1.11673e-06 7.70546e-07 DIIS
@DF-RKS iter 166: -2703.64281017979511 -1.07168e-06 3.95640e-07 DIIS
@DF-RKS iter 167: -2703.64281017930989 4.85215e-10 3.94118e-07 DIIS
@DF-RKS iter 168: -2703.64281014123708 3.80728e-08 3.73580e-07 DIIS
@DF-RKS iter 169: -2703.64281013650589 4.73119e-09 3.68145e-07 DIIS
@DF-RKS iter 170: -2703.64281015019105 -1.36852e-08 3.71388e-07 DIIS
@DF-RKS iter 171: -2703.64281012989932 2.02917e-08 3.59920e-07 DIIS
@DF-RKS iter 172: -2703.64281016506402 -3.51647e-08 3.81885e-07 DIIS
@DF-RKS iter 173: -2703.64281011226558 5.27984e-08 3.43013e-07 DIIS
@DF-RKS iter 174: -2703.64281006093188 5.13337e-08 3.02522e-07 DIIS
@DF-RKS iter 175: -2703.64281012295760 -6.20257e-08 2.77897e-07 DIIS
@DF-RKS iter 176: -2703.64280816177143 1.96119e-06 1.23254e-06 DIIS
@DF-RKS iter 177: -2703.64281007344061 -1.91167e-06 2.34796e-07 DIIS
@DF-RKS iter 178: -2703.64280991249871 1.60942e-07 2.69457e-07 DIIS
@DF-RKS iter 179: -2703.64280969739730 2.15101e-07 3.65006e-07 DIIS
@DF-RKS iter 180: -2703.64281009235174 -3.94954e-07 3.10114e-07 DIIS
@DF-RKS iter 181: -2703.64280994932369 1.43028e-07 2.87921e-07 DIIS
@DF-RKS iter 182: -2703.64280922623766 7.23086e-07 6.05471e-07 DIIS
@DF-RKS iter 183: -2703.64280915723248 6.90052e-08 6.08926e-07 DIIS
@DF-RKS iter 184: -2703.64280928216749 -1.24935e-07 5.44334e-07 DIIS
@DF-RKS iter 185: -2703.64280903183271 2.50335e-07 6.84435e-07 DIIS
@DF-RKS iter 186: -2703.64280982722630 -7.95394e-07 2.12871e-07 DIIS
@DF-RKS iter 187: -2703.64280965097214 1.76254e-07 3.32013e-07 DIIS
@DF-RKS iter 188: -2703.64280962268276 2.82894e-08 3.41092e-07 DIIS
@DF-RKS iter 189: -2703.64280961764507 5.03769e-09 3.44131e-07 DIIS
@DF-RKS iter 190: -2703.64280996775005 -3.50105e-07 2.03821e-07 DIIS
@DF-RKS iter 191: -2703.64281001477411 -4.70241e-08 1.85912e-07 DIIS
@DF-RKS iter 192: -2703.64281009018032 -7.54062e-08 2.02826e-07 DIIS
@DF-RKS iter 193: -2703.64280729231314 2.79787e-06 1.38909e-06 DIIS
@DF-RKS iter 194: -2703.64280826189042 -9.69577e-07 9.93629e-07 DIIS
@DF-RKS iter 195: -2703.64280518980559 3.07208e-06 2.00016e-06 DIIS
@DF-RKS iter 196: -2703.64280684087771 -1.65107e-06 1.50276e-06 DIIS
@DF-RKS iter 197: -2703.64280716250914 -3.21631e-07 1.38969e-06 DIIS
@DF-RKS iter 198: -2703.64280649900547 6.63504e-07 1.60648e-06 DIIS
@DF-RKS iter 199: -2703.64280846330757 -1.96430e-06 8.98768e-07 DIIS
@DF-RKS iter 200: -2703.64280983192748 -1.36862e-06 2.23173e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176166}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Friday, 18 October 2024 08:30PM
Process ID: 5778
Host: openff-qca-qm-jw-phos-dc7495cbc-pqnjp
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.646878705596091, -9.064294702817715, -0.1833034618194374, -6.238301237517735,
-8.622576020048422, 0.6701659229916997, -4.468715415794789, -10.459082260380658,
0.5533102941008812, -2.1238117422101257, -9.8797878690802, 1.4073729000755686,
-1.2842867806639207, -7.71783358594268, 2.39257182895195, -3.104011655509614,
-5.923248404294333, 2.4971209917001715, -5.604051958036503, -6.240480576833187,
1.6483149329785267, -6.9939792711656095, -4.066424865060578, 1.9701578630349987,
-5.386591823177542, -2.4494216165320566, 3.0166378621859473, -3.0077621190913177,
-3.5000119001876455, 3.412262714252915, -0.7225426183327995, -2.1782530525326314,
4.399616354085009, 0.30273654373117764, -3.5444111130159293, 5.568769471445174,
1.0063979559190235, -1.1976570366668828, 2.2883482059791618, 2.7195636138428,
-3.0325091468108463, 1.3220666684860596, -0.22708166131532623, -0.5052040796490344,
0.7582699723973999, 2.2844178729860154, 1.0520765445674598, 3.6575188902133964,
4.106204731254339, 0.12664128429478705, 5.3206155362979874, 6.9524315470215,
2.0606100556435303, 5.7313569272298475, 8.703493220902326, 0.13981449224400544,
7.023608105366664, 6.004320021700935, 4.254288774610849, 7.388324612335831,
7.606065844399886, 2.784204960237702, 2.981380824367352, 3.1250100622842556,
2.392314460444151, 2.310891194668487, -0.052638034716883005, 2.154553879514153,
5.055057930316118, -1.7410744481489644, 3.9183267769106003, 3.499122771116088,
-3.896429071332966, 4.675089386429445, 4.945654217677877, -6.25347425459489,
6.136276834997928, 3.40946504270567, -8.329266065245946, 3.7304106212255683,
3.5461748970669076, -11.42079812679322, 3.368072562722959, 3.9082805069759448,
-11.30711655219091, 0.23391735916097323, 4.501806371267534, -10.426460534418506,
-0.43658003776424603, 6.940051996710582, -12.785875555310806, 3.607355387411591,
1.4198307292815096, -12.411733260521022, 4.636026376887951, 6.268034721745252,
-5.4548972970553615, 6.4533713740588485, 0.6863838972136476, -7.127029662774336,
8.32048164351607, 4.991041803558507, 0.5822641520577712, 3.035508540151888,
6.804007495156406, -1.5682469878069418, -0.08656206567054202, 5.765052840787663,
-9.133182421555823, -10.87024739484728, -0.5367169468212438, -9.969312636956037,
-7.718010835102, 0.11970829631878767, -0.7420307620547081, -11.405054314996741,
1.2703566032831168, -5.830482536147045, -0.5135621685853645, 3.5253884408671543,
1.8215802198261295, -4.630820583423092, 1.233443194882656, -2.3571767358446505,
2.9842373580511685, 1.752459508017865, -0.6266190999744259, 5.578554707998406,
2.955419361170503, -10.464601451103519, -2.5104580050515493, 7.062256518530264,
-11.622865607751365, 0.3960527661030721, 8.421759972066713, -8.481442212846646,
0.21293198592884102, 7.271158243515779],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmptjp42qon_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-pqnjp
*** at Fri Oct 18 20:30:30 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.646878705596 -9.064294702818 -0.183303461819 14.003074004430
C -6.238301237518 -8.622576020048 0.670165922992 12.000000000000
N -4.468715415795 -10.459082260381 0.553310294101 14.003074004430
C -2.123811742210 -9.879787869080 1.407372900076 12.000000000000
N -1.284286780664 -7.717833585943 2.392571828952 14.003074004430
C -3.104011655510 -5.923248404294 2.497120991700 12.000000000000
C -5.604051958037 -6.240480576833 1.648314932979 12.000000000000
N -6.993979271166 -4.066424865061 1.970157863035 14.003074004430
C -5.386591823178 -2.449421616532 3.016637862186 12.000000000000
N -3.007762119091 -3.500011900188 3.412262714253 14.003074004430
C -0.722542618333 -2.178253052533 4.399616354085 12.000000000000
H 0.302736543731 -3.544411113016 5.568769471445 1.007825032230
C 1.006397955919 -1.197657036667 2.288348205979 12.000000000000
O 2.719563613843 -3.032509146811 1.322066668486 15.994914619570
H -0.227081661315 -0.505204079649 0.758269972397 1.007825032230
C 2.284417872986 1.052076544567 3.657518890213 12.000000000000
O 4.106204731254 0.126641284295 5.320615536298 15.994914619570
P 6.952431547021 2.060610055644 5.731356927230 30.973761998420
O 8.703493220902 0.139814492244 7.023608105367 15.994914619570
O 6.004320021701 4.254288774611 7.388324612336 15.99491461
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 238 | 54 | 0 | 26 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20449 | 116 | 0 | 103 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 9
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137190303, 137230744, 137589884, 137706489, 137868191, 138121478, 138306029,
138306030, 138495987}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Saturday, 19 October 2024 06:03PM
Process ID: 768
Host: openff-qca-qm-jw-phos-dc7495cbc-txcn2
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.646935842298802, -9.064074439038778, -0.1834528389344197, -6.238357770162565,
-8.622384043853655, 0.6700186534016682, -4.468795772729379, -10.458910220967365,
0.5531109216217992, -2.1238718963755394, -9.879677152633777, 1.4071624835986154,
-1.284314007824942, -7.7177495382776, 2.3923900015767865, -3.1040161428416067,
-5.923140653945662, 2.496984097482227, -5.604074404021626, -6.240312063767047,
1.6482096880123938, -6.993966849512591, -4.066243626308949, 1.9701171005756244,
-5.3865571696716925, -2.4492951958831775, 3.016641711091092, -3.007735418208422,
-3.4999273917660925, 3.412172732520317, -0.7225154911738725, -2.1782254744676752,
4.399583315020498, 0.3027225525235254, -3.5443865343598375, 5.568762156471381,
1.006472536870595, -1.197621362526656, 2.288364548949355, 2.719701148548328,
-3.0324412129758223, 1.3221348310828211, -0.22696753094825647, -0.5051810938002183,
0.7582475384532477, 2.2844501524712024, 1.052113127249948, 3.6575763164080897,
4.10618822779911, 0.12665161801726746, 5.3207159024831, 6.952462826946097,
2.0605381857276934, 5.7314990703740545, 8.703474309516352, 0.13967341605158254,
7.023719698175274, 6.004407194666096, 4.254219244211374, 7.388498637551035,
7.606116311579701, 2.784162243577179, 2.9815312292255016, 3.1251074371324505,
2.3923519552452674, 2.3109869683354662, -0.0526251504605776, 2.1545793969326197,
5.05507472521333, -1.7410589384029456, 3.9183297758814333, 3.499116197558515,
-3.896508126676526, 4.6749651950031295, 4.945569938802486, -6.253513937775898,
6.13606826050793, 3.4092433083933296, -8.329268103050607, 3.7301718801111776,
3.546059623119652, -11.420789963260642, 3.367791111437221, 3.9082372827027503,
-11.307038503100506, 0.23367970789285608, 4.50196824948547, -10.426330252710443,
-0.43661594301351037, 6.940251694701249, -12.785932517036512, 3.6068937024069014,
1.4198070165658974, -12.411712347745288, 4.635854595882934, 6.267937303212367,
-5.454843292139417, 6.452951141466315, 0.6861635224895889, -7.12713165660953,
8.320378701425657, 4.990636596691951, 0.5822349970847793, 3.0355304738466087,
6.804040698099291, -1.5682576038285347, -0.08654032031308818, 5.765004790787787,
-9.133243051834796, -10.870043693425155, -0.5367830680597346, -9.969370668522082,
-7.717801846557841, 0.11960624904615759, -0.7421139184460638, -11.404961872694823,
1.270108214697215, -5.83040102762491, -0.5134301803824876, 3.525405346175105,
1.8217879874675824, -4.630793943335672, 1.2335450593397606, -2.357080646801374,
2.98422037747122, 1.7524316429501128, -0.6266584213662196, 5.5786105759509255,
2.955465529464239, -10.464402983568142, -2.5104856679728016, 7.062603669503947,
-11.622744237855702, 0.3960859998758722, 8.421913713887722, -8.481335255747076,
0.21298918362067232, 7.271306392692962],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmprtwjz573_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-txcn2
*** at Sat Oct 19 18:03:42 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.646935842299 -9.064074439039 -0.183452838934 14.003074004430
C -6.238357770163 -8.622384043854 0.670018653402 12.000000000000
N -4.468795772729 -10.458910220967 0.553110921622 14.003074004430
C -2.123871896376 -9.879677152634 1.407162483599 12.000000000000
N -1.284314007825 -7.717749538278 2.392390001577 14.003074004430
C -3.104016142842 -5.923140653946 2.496984097482 12.000000000000
C -5.604074404022 -6.240312063767 1.648209688012 12.000000000000
N -6.993966849513 -4.066243626309 1.970117100576 14.003074004430
C -5.386557169672 -2.449295195883 3.016641711091 12.000000000000
N -3.007735418208 -3.499927391766 3.412172732520 14.003074004430
C -0.722515491174 -2.178225474468 4.399583315020 12.000000000000
H 0.302722552524 -3.544386534360 5.568762156471 1.007825032230
C 1.006472536871 -1.197621362527 2.288364548949 12.000000000000
O 2.719701148548 -3.032441212976 1.322134831083 15.994914619570
H -0.226967530948 -0.505181093800 0.758247538453 1.007825032230
C 2.284450152471 1.052113127250 3.657576316408 12.000000000000
O 4.106188227799 0.126651618017 5.320715902483 15.994914619570
P 6.952462826946 2.060538185728 5.731499070374 30.973761998420
O 8.703474309516 0.139673416052 7.023719698175 15.994914619570
O 6.004407194666 4.254219244211 7.388498637551 15.994914619570
O 7.606116311580 2.784162243577 2.981531229226 15.994914619570
H 3.125107437132 2.392351955245 2.310986968335 1.007825032230
C -0.052625150461 2.154579396933 5.055074725213 12.000000000000
C -1.741058938403 3.918329775881 3.499116197559 12.000000000000
O -3.896508126677 4.674965195003 4.945569938802 15.994914619570
P -6.253513937776 6.136068260508 3.409243308393 30.973761998420
O -8.329268103051 3.730171880111 3.546059623120 15.994914619570
P -11.420789963261 3.367791111437 3.908237282703 30.973761998420
O -11.307038503101 0.233679707893 4.501968249485 15.994914619570
C -10.426330252710 -0.436615943014 6.940251694701 12.000000000000
O -12.785932517037 3.606893702407 1.419807016566 15.994914619570
O -12.411712347745 4.635854595883 6.267937303212 15.994914619570
O -5.454843292139 6.452951141466 0.686163522490 15.994914619570
O -7.127131656610 8.320378701426 4.990636596692 15.994914619570
H 0.582234997085 3.035530473847 6.804040698099 1.007825032230
O -1.568257603829 -0.086540320313 5.765004790788 15.994914619570
H -9.133243051835 -10.870043693425 -0.536783068060 1.007825032230
H -9.969370668522 -7.717801846558 0.119606249046 1.007825032230
H -0.742113918446 -11.404961872695 1.270108214697 1.007825032230
H -5.830401027625 -0.513430180382 3.525405346175 1.007825032230
H 1.821787987468 -4.630793943336 1.233545059340 1.007825032230
H -2.357080646801 2.984220377471 1.752431642950 1.007825032230
H -0.626658421366 5.578610575951 2.955465529464 1.007825032230
H -10.464402983568 -2.510485667973 7.062603669504 1.007825032230
H -11.622744237856 0.396085999876 8.421913713888 1.007825032230
H -8.481335255747 0.212989183621 7.271306392693 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00293 B = 0.00181 C = 0.00150 [cm^-1]
Rotational constants: A = 87.91569 B = 54.30350 C = 45.03620 [MHz]
Nuclear repulsion = 4155.348979843131019
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 937827
Total Blocks = 6559
Max Points = 256
Max Functions = 317
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.477 GiB; user supplied 18.538 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 18982
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 33.8829
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.462 [GiB].
Minimum eigenvalue in the overlap matrix is 8.6968382676E-04.
Reciprocal condition number of the overlap matrix is 1.2294088042E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2702.94351042863354 -2.70294e+03 0.00000e+00
@DF-RKS iter 1: -2701.21630671140929 1.72720e+00 4.76664e-03 DIIS/ADIIS
@DF-RKS iter 2: -2683.95731776726871 1.72590e+01 9.01607e-03 DIIS/ADIIS
@DF-RKS iter 3: -2658.55722594966664 2.54001e+01 1.11135e-02 DIIS/ADIIS
@DF-RKS iter 4: -2703.22626028301102 -4.46690e+01 1.90467e-03 DIIS/ADIIS
@DF-RKS iter 5: -2703.51086903040459 -2.84609e-01 1.07382e-03 DIIS/ADIIS
@DF-RKS iter 6: -2703.61754733507587 -1.06678e-01 6.43503e-04 DIIS/ADIIS
@DF-RKS iter 7: -2703.65530540589589 -3.77581e-02 4.40002e-04 DIIS/ADIIS
@DF-RKS iter 8: -2703.67895681935079 -2.36514e-02 1.44468e-04 DIIS/ADIIS
@DF-RKS iter 9: -2703.68082429354808 -1.86747e-03 6.79192e-05 DIIS
@DF-RKS iter 10: -2703.68133864656829 -5.14353e-04 2.29296e-05 DIIS
@DF-RKS iter 11: -2703.68139244687200 -5.38003e-05 6.47801e-06 DIIS
@DF-RKS iter 12: -2703.68139658972859 -4.14286e-06 2.64780e-06 DIIS
@DF-RKS iter 13: -2703.68139751207627 -9.22348e-07 8.51125e-07 DIIS
@DF-RKS iter 14: -2703.68139786068605 -3.48610e-07 3.47700e-07 DIIS
@DF-RKS iter 15: -2703.68139818638019 -3.25694e-07 1.90418e-07 DIIS
@DF-RKS iter 16: -2703.68139851286469 -3.26484e-07 1.94222e-07 DIIS
@DF-RKS iter 17: -2703.68139879211731 -2.79253e-07 1.96714e-07 DIIS
@DF-RKS iter 18: -2703.68139867273749 1.19380e-07 1.90247e-07 DIIS
@DF-RKS iter 19: -2703.68139795541219 7.17325e-07 1.86425e-07 DIIS
@DF-RKS iter 20: -2703.68139614859138 1.80682e-06 5.30185e-07 DIIS
@DF-RKS iter 21: -2703.68139655767936 -4.09088e-07 4.11496e-07 DIIS
@DF-RKS iter 22: -2703.68139525772904 1.29995e-06 1.13002e-06 DIIS
@DF-RKS iter 23: -2703.68139534257489 -8.48459e-08 1.02155e-06 DIIS
@DF-RKS iter 24: -2703.68139574374391 -4.01169e-07 6.09550e-07 DIIS
@DF-RKS iter 25: -2703.68139422587774 1.51787e-06 1.62998e-06 DIIS
@DF-RKS iter 26: -2703.68139475079352 -5.24916e-07 3.75694e-07 DIIS
@DF-RKS iter 27: -2703.68139395423941 7.96554e-07 7.04451e-07 DIIS
@DF-RKS iter 28: -2703.68139110989159 2.84435e-06 2.52490e-06 DIIS
@DF-RKS iter 29: -2703.68139358281041 -2.47292e-06 1.27414e-06 DIIS
@DF-RKS iter 30: -2703.68139442388292 -8.41073e-07 5.45366e-07 DIIS
@DF-RKS iter 31: -2703.68139475091493 -3.27032e-07 2.78005e-07 DIIS
@DF-RKS iter 32: -2703.68139484532185 -9.44069e-08 2.65538e-07 DIIS
@DF-RKS iter 33: -2703.68139483445475 1.08671e-08 2.73990e-07 DIIS
@DF-RKS iter 34: -2703.68139453671893 2.97736e-07 2.73093e-07 DIIS
@DF-RKS iter 35: -2703.68139284843983 1.68828e-06 1.00570e-06 DIIS
@DF-RKS iter 36: -2703.68139526147297 -2.41303e-06 4.83162e-07 DIIS
@DF-RKS iter 37: -2703.68139513463802 1.26835e-07 4.24660e-07 DIIS
@DF-RKS iter 38: -2703.68139449416049 6.40478e-07 4.01567e-07 DIIS
@DF-RKS iter 39: -2703.68139414702318 3.47137e-07 6.08166e-07 DIIS
@DF-RKS iter 40: -2703.68139420613443 -5.91112e-08 5.88608e-07 DIIS
@DF-RKS iter 41: -2703.68139416850272 3.76317e-08 6.08234e-07 DIIS
@DF-RKS iter 42: -2703.68139424798892 -7.94862e-08 5.78775e-07 DIIS
@DF-RKS iter 43: -2703.68139419971567 4.82733e-08 6.00665e-07 DIIS
@DF-RKS iter 44: -2703.68139411782613 8.18895e-08 6.34979e-07 DIIS
@DF-RKS iter 45: -2703.68139403750001 8.03261e-08 6.77427e-07 DIIS
@DF-RKS iter 46: -2703.68139344452675 5.92973e-07 9.87902e-07 DIIS
@DF-RKS iter 47: -2703.68139462234967 -1.17782e-06 5.33223e-07 DIIS
@DF-RKS iter 48: -2703.68139603449163 -1.41214e-06 1.00310e-06 DIIS
@DF-RKS iter 49: -2703.68139577174816 2.62743e-07 8.85871e-07 DIIS
@DF-RKS iter 50: -2703.68139577745524 -5.70708e-09 9.06064e-07 DIIS
@DF-RKS iter 51: -2703.68139592311354 -1.45658e-07 1.04508e-06 DIIS
@DF-RKS iter 52: -2703.68139572857899 1.94535e-07 9.26976e-07 DIIS
@DF-RKS iter 53: -2703.68139584155188 -1.12973e-07 1.12738e-06 DIIS
@DF-RKS iter 54: -2703.68139568128754 1.60264e-07 1.19066e-06 DIIS
@DF-RKS iter 55: -2703.68139542514882 2.56139e-07 1.16080e-06 DIIS
@DF-RKS iter 56: -2703.68139562701663 -2.01868e-07 1.48359e-06 DIIS
@DF-RKS iter 57: -2703.68139203709006 3.58993e-06 2.48161e-06 DIIS
@DF-RKS iter 58: -2703.68139437475065 -2.33766e-06 1.21973e-06 DIIS
@DF-RKS iter 59: -2703.68139476404212 -3.89291e-07 7.89428e-07 DIIS
@DF-RKS iter 60: -2703.68139507500882 -3.10967e-07 5.97841e-07 DIIS
@DF-RKS iter 61: -2703.68139502182339 5.31854e-08 5.23069e-07 DIIS
@DF-RKS iter 62: -2703.68139483269670 1.89127e-07 5.52660e-07 DIIS
@DF-RKS iter 63: -2703.68139456902236 2.63674e-07 6.13411e-07 DIIS
@DF-RKS iter 64: -2703.68139492597538 -3.56953e-07 4.87514e-07 DIIS
@DF-RKS iter 65: -2703.68139505159843 -1.25623e-07 5.18794e-07 DIIS
@DF-RKS iter 66: -2703.68139492266891 1.28930e-07 4.64678e-07 DIIS
@DF-RKS iter 67: -2703.68139451478964 4.07879e-07 3.70899e-07 DIIS
@DF-RKS iter 68: -2703.68138930657688 5.20821e-06 2.31833e-06 DIIS
@DF-RKS iter 69: -2703.68139432068847 -5.01411e-06 4.23656e-07 DIIS
@DF-RKS iter 70: -2703.68139442607799 -1.05390e-07 3.64664e-07 DIIS
@DF-RKS iter 71: -2703.68139456669724 -1.40619e-07 3.12290e-07 DIIS
@DF-RKS iter 72: -2703.68139461047076 -4.37735e-08 3.05430e-07 DIIS
@DF-RKS iter 73: -2703.68139467797118 -6.75004e-08 3.04458e-07 DIIS
@DF-RKS iter 74: -2703.68139469316702 -1.51958e-08 2.87432e-07 DIIS
@DF-RKS iter 75: -2703.68139480120499 -1.08038e-07 2.97182e-07 DIIS
@DF-RKS iter 76: -2703.68139492748332 -1.26278e-07 3.09775e-07 DIIS
@DF-RKS iter 77: -2703.68139496456888 -3.70856e-08 3.22161e-07 DIIS
@DF-RKS iter 78: -2703.68139494571687 1.88520e-08 3.08010e-07 DIIS
@DF-RKS iter 79: -2703.68139432198359 6.23733e-07 2.52154e-07 DIIS
@DF-RKS iter 80: -2703.68137590106198 1.84209e-05 5.12137e-06 DIIS
@DF-RKS iter 81: -2703.68139337460798 -1.74735e-05 7.70852e-07 DIIS
@DF-RKS iter 82: -2703.68139232255589 1.05205e-06 1.24339e-06 DIIS
@DF-RKS iter 83: -2703.68139430630072 -1.98374e-06 2.97984e-07 DIIS
@DF-RKS iter 84: -2703.68139396970946 3.36591e-07 4.01879e-07 DIIS
@DF-RKS iter 85: -2703.68139169736332 2.27235e-06 1.31770e-06 DIIS
@DF-RKS iter 86: -2703.68138238816437 9.30920e-06 3.56648e-06 DIIS
@DF-RKS iter 87: -2703.68139448176180 -1.20936e-05 3.34891e-07 DIIS
@DF-RKS iter 88: -2703.68139482945617 -3.47694e-07 4.37833e-07 DIIS
@DF-RKS iter 89: -2703.68139526229334 -4.32837e-07 6.66877e-07 DIIS
@DF-RKS iter 90: -2703.68139495141168 3.10882e-07 5.07632e-07 DIIS
@DF-RKS iter 91: -2703.68139352345224 1.42796e-06 7.11020e-07 DIIS
@DF-RKS iter 92: -2703.68139305716022 4.66292e-07 8.61255e-07 DIIS
@DF-RKS iter 93: -2703.68139148305636 1.57410e-06 1.40121e-06 DIIS
@DF-RKS iter 94: -2703.68138933595765 2.14710e-06 2.00831e-06 DIIS
@DF-RKS iter 95: -2703.68139420112129 -4.86516e-06 5.07397e-07 DIIS
@DF-RKS iter 96: -2703.68139429168832 -9.05670e-08 5.06778e-07 DIIS
@DF-RKS iter 97: -2703.68139401944654 2.72242e-07 5.87336e-07 DIIS
@DF-RKS iter 98: -2703.68139397503637 4.44102e-08 5.96261e-07 DIIS
@DF-RKS iter 99: -2703.68139411741504 -1.42379e-07 5.81452e-07 DIIS
@DF-RKS iter 100: -2703.68139654080960 -2.42339e-06 2.28365e-06 DIIS
@DF-RKS iter 101: -2703.68139438351136 2.15730e-06 5.06595e-07 DIIS
@DF-RKS iter 102: -2703.68139427865708 1.04854e-07 5.04031e-07 DIIS
@DF-RKS iter 103: -2703.68139425930940 1.93477e-08 5.04605e-07 DIIS
@DF-RKS iter 104: -2703.68139431283180 -5.35224e-08 5.02666e-07 DIIS
@DF-RKS iter 105: -2703.68139557532822 -1.26250e-06 1.10211e-06 DIIS
@DF-RKS iter 106: -2703.68139633939109 -7.64063e-07 1.82418e-06 DIIS
@DF-RKS iter 107: -2703.68139694178535 -6.02394e-07 2.60510e-06 DIIS
@DF-RKS iter 108: -2703.68139560528925 1.33650e-06 1.06878e-06 DIIS
@DF-RKS iter 109: -2703.68139652679656 -9.21507e-07 1.94983e-06 DIIS
@DF-RKS iter 110: -2703.68139587450560 6.52291e-07 1.27157e-06 DIIS
@DF-RKS iter 111: -2703.68139613922813 -2.64723e-07 1.51406e-06 DIIS
@DF-RKS iter 112: -2703.68139598419521 1.55033e-07 1.36505e-06 DIIS
@DF-RKS iter 113: -2703.68139601019493 -2.59997e-08 1.38853e-06 DIIS
@DF-RKS iter 114: -2703.68138773291867 8.27728e-06 2.36275e-06 DIIS
@DF-RKS iter 115: -2703.68139616087910 -8.42796e-06 1.59429e-06 DIIS
@DF-RKS iter 116: -2703.68139624705100 -8.61719e-08 1.68150e-06 DIIS
@DF-RKS iter 117: -2703.68139609579748 1.51254e-07 1.49635e-06 DIIS
@DF-RKS iter 118: -2703.68139584697337 2.48824e-07 1.25630e-06 DIIS
@DF-RKS iter 119: -2703.68139591133104 -6.43577e-08 1.30160e-06 DIIS
@DF-RKS iter 120: -2703.68139576190879 1.49422e-07 1.14000e-06 DIIS
@DF-RKS iter 121: -2703.68139579942317 -3.75144e-08 1.15182e-06 DIIS
@DF-RKS iter 122: -2703.68139600709083 -2.07668e-07 1.18743e-06 DIIS
@DF-RKS iter 123: -2703.68139610066464 -9.35738e-08 1.19654e-06 DIIS
@DF-RKS iter 124: -2703.68139588774784 2.12917e-07 1.15869e-06 DIIS
@DF-RKS iter 125: -2703.68139184000074 4.04775e-06 2.81250e-06 DIIS
@DF-RKS iter 126: -2703.68139482150536 -2.98150e-06 1.29102e-06 DIIS
@DF-RKS iter 127: -2703.68139470667575 1.14830e-07 1.18837e-06 DIIS
@DF-RKS iter 128: -2703.68139539384401 -6.87168e-07 8.39517e-07 DIIS
@DF-RKS iter 129: -2703.68139487512008 5.18724e-07 9.03172e-07 DIIS
@DF-RKS iter 130: -2703.68139444453118 4.30589e-07 1.05162e-06 DIIS
@DF-RKS iter 131: -2703.68139437431773 7.02134e-08 8.34289e-07 DIIS
@DF-RKS iter 132: -2703.68139433415308 4.01647e-08 7.51454e-07 DIIS
@DF-RKS iter 133: -2703.68139418498185 1.49171e-07 7.98425e-07 DIIS
@DF-RKS iter 134: -2703.68139396133529 2.23647e-07 6.88643e-07 DIIS
@DF-RKS iter 135: -2703.68139459220083 -6.30866e-07 2.83337e-07 DIIS
@DF-RKS iter 136: -2703.68139658139353 -1.98919e-06 1.57568e-06 DIIS
@DF-RKS iter 137: -2703.68139505809131 1.52330e-06 2.61039e-07 DIIS
@DF-RKS iter 138: -2703.68139557030599 -5.12215e-07 5.45312e-07 DIIS
@DF-RKS iter 139: -2703.68139586307097 -2.92765e-07 8.37480e-07 DIIS
@DF-RKS iter 140: -2703.68139587096948 -7.89851e-09 1.08100e-06 DIIS
@DF-RKS iter 141: -2703.68139637270224 -5.01733e-07 1.50001e-06 DIIS
@DF-RKS iter 142: -2703.68139629826464 7.44376e-08 1.50938e-06 DIIS
@DF-RKS iter 143: -2703.68139729748009 -9.99215e-07 3.66881e-06 DIIS
@DF-RKS iter 144: -2703.68139473473593 2.56274e-06 1.53930e-07 DIIS
@DF-RKS iter 145: -2703.68139377630223 9.58434e-07 4.80757e-07 DIIS
@DF-RKS iter 146: -2703.68137359314596 2.01832e-05 5.00191e-06 DIIS
@DF-RKS iter 147: -2703.68139369906248 -2.01059e-05 4.79844e-07 DIIS
@DF-RKS iter 148: -2703.68139319466582 5.04397e-07 7.09595e-07 DIIS
@DF-RKS iter 149: -2703.68139282754919 3.67117e-07 8.65399e-07 DIIS
@DF-RKS iter 150: -2703.68139274019450 8.73547e-08 8.91577e-07 DIIS
@DF-RKS iter 151: -2703.68139263370540 1.06489e-07 8.86864e-07 DIIS
@DF-RKS iter 152: -2703.68139262481282 8.89258e-09 8.78484e-07 DIIS
@DF-RKS iter 153: -2703.68139257583380 4.89790e-08 9.62371e-07 DIIS
@DF-RKS iter 154: -2703.68139462200452 -2.04617e-06 3.08586e-07 DIIS
@DF-RKS iter 155: -2703.68139473166366 -1.09659e-07 3.05615e-07 DIIS
@DF-RKS iter 156: -2703.68139545774102 -7.26077e-07 6.77922e-07 DIIS
@DF-RKS iter 157: -2703.68139569269852 -2.34957e-07 6.91324e-07 DIIS
@DF-RKS iter 158: -2703.68139421730939 1.47539e-06 5.87551e-07 DIIS
@DF-RKS iter 159: -2703.68139463824764 -4.20938e-07 4.89718e-07 DIIS
@DF-RKS iter 160: -2703.68139452310379 1.15144e-07 5.37248e-07 DIIS
@DF-RKS iter 161: -2703.68139444676899 7.63348e-08 5.69979e-07 DIIS
@DF-RKS iter 162: -2703.68139455664323 -1.09874e-07 5.46627e-07 DIIS
@DF-RKS iter 163: -2703.68139454662651 1.00167e-08 5.65560e-07 DIIS
@DF-RKS iter 164: -2703.68139136237050 3.18426e-06 2.05153e-06 DIIS
@DF-RKS iter 165: -2703.68139409882224 -2.73645e-06 5.90759e-07 DIIS
@DF-RKS iter 166: -2703.68139394231275 1.56509e-07 6.19674e-07 DIIS
@DF-RKS iter 167: -2703.68139360099531 3.41317e-07 7.39863e-07 DIIS
@DF-RKS iter 168: -2703.68139480617583 -1.20518e-06 2.83814e-07 DIIS
@DF-RKS iter 169: -2703.68139478678313 1.93927e-08 2.61650e-07 DIIS
@DF-RKS iter 170: -2703.68139489048644 -1.03703e-07 3.01174e-07 DIIS
@DF-RKS iter 171: -2703.68139486810469 2.23818e-08 2.82318e-07 DIIS
@DF-RKS iter 172: -2703.68139483071946 3.73852e-08 2.69679e-07 DIIS
@DF-RKS iter 173: -2703.68139489861096 -6.78915e-08 2.93664e-07 DIIS
@DF-RKS iter 174: -2703.68139456335894 3.35252e-07 2.32241e-07 DIIS
@DF-RKS iter 175: -2703.68139455228084 1.10781e-08 3.35576e-07 DIIS
@DF-RKS iter 176: -2703.68139383709513 7.15186e-07 6.19625e-07 DIIS
@DF-RKS iter 177: -2703.68139515364055 -1.31655e-06 3.51840e-07 DIIS
@DF-RKS iter 178: -2703.68138966545530 5.48819e-06 2.06382e-06 DIIS
@DF-RKS iter 179: -2703.68139524227126 -5.57682e-06 3.98739e-07 DIIS
@DF-RKS iter 180: -2703.68139460575139 6.36520e-07 2.20987e-07 DIIS
@DF-RKS iter 181: -2703.68139444823828 1.57513e-07 2.41196e-07 DIIS
@DF-RKS iter 182: -2703.68139385445465 5.93784e-07 4.63578e-07 DIIS
@DF-RKS iter 183: -2703.68139189265730 1.96180e-06 1.28142e-06 DIIS
@DF-RKS iter 184: -2703.68139459399572 -2.70134e-06 2.85353e-07 DIIS
@DF-RKS iter 185: -2703.68139471678023 -1.22785e-07 2.93086e-07 DIIS
@DF-RKS iter 186: -2703.68139477040404 -5.36238e-08 4.10103e-07 DIIS
@DF-RKS iter 187: -2703.68139462629370 1.44110e-07 5.84537e-07 DIIS
@DF-RKS iter 188: -2703.68139444434291 1.81951e-07 4.67028e-07 DIIS
@DF-RKS iter 189: -2703.68139442925576 1.50872e-08 3.30362e-07 DIIS
@DF-RKS iter 190: -2703.68139441144513 1.78106e-08 3.35484e-07 DIIS
@DF-RKS iter 191: -2703.68139435301327 5.84319e-08 4.44145e-07 DIIS
@DF-RKS iter 192: -2703.68139424533229 1.07681e-07 4.76370e-07 DIIS
@DF-RKS iter 193: -2703.68139438290473 -1.37572e-07 3.49580e-07 DIIS
@DF-RKS iter 194: -2703.68139762714782 -3.24424e-06 2.61520e-06 DIIS
@DF-RKS iter 195: -2703.68139763879799 -1.16502e-08 3.85039e-06 DIIS
@DF-RKS iter 196: -2703.68139325904622 4.37975e-06 7.80351e-07 DIIS
@DF-RKS iter 197: -2703.68137394655241 1.93125e-05 5.21282e-06 DIIS
@DF-RKS iter 198: -2703.68139349808826 -1.95515e-05 8.42123e-07 DIIS
@DF-RKS iter 199: -2703.68139377124044 -2.73152e-07 6.98658e-07 DIIS
@DF-RKS iter 200: -2703.68139387406927 -1.02829e-07 6.43373e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176200}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Saturday, 19 October 2024 05:45PM
Process ID: 378
Host: openff-qca-qm-jw-phos-dc7495cbc-txcn2
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-10.707366069186834, -4.692006799095352, -1.940391125560737, -9.126738987359458,
-2.9873427648710975, -0.7262180311328021, -9.891096245010848, -0.5826816052411055,
-0.4919825710952223, -8.302360292792626, 1.0605857551740152, 0.7008504785060107,
-6.041063022850623, 0.5777527796935907, 1.6932726667508653, -5.341568904037194,
-1.8366208803083253, 1.4327383282079422, -6.773042868290093, -3.7384956549693134,
0.2394555825622591, -5.503322385488339, -6.034600851713293, 0.27030206387410033,
-3.362948061374328, -5.477266611359701, 1.4612221986034255, -3.138784758695595,
-3.005716627362036, 2.217796230191703, -0.9608236099201193, -1.8945025036807208,
3.577153318060664, -0.1597023173604356, -3.4191694940720234, 4.746828721816867,
1.009045947632144, -0.768070959522565, 1.8298450144905127, 2.6640836598066175,
-2.6945566433437116, 0.8987232911423157, 0.08118685782449002, 0.1681884996429335,
0.223787144086352, 2.2952023107013004, 1.2162316565707907, 3.5238281853619564,
4.007248952911144, -0.1065575692408753, 5.071631419285224, 6.365106628077633,
1.442478611000486, 6.697790536961932, 7.693328591286349, -0.7970985073702839,
8.005647833300817, 4.9582038130300194, 3.270012834567143, 8.449208919045313,
7.892281086271081, 2.6889226078651274, 4.533962421219865, 3.3249394205963037,
2.6936228812112284, 2.4906764941746378, -0.04540903442033129, 2.2206168989650896,
4.992798506999867, -1.4011328232404476, 4.396940682652862, 3.62322784397919,
-3.6500963605087273, 5.160680627717559, 4.925428717515956, -5.513121588698687,
7.274196501218957, 3.539643168630784, -4.178768078042035, 10.067766167428767,
4.033946157005623, -3.509792657009429, 11.888109252161014, 6.502682542702098,
-2.175622423356558, 14.209421701896803, 4.810484324172637, -0.01870615834922069,
13.531257147757106, 3.3664120349366065, -1.4800525878922335, 10.710058560488534,
8.097840481162718, -5.868130772806911, 13.010058364503415, 7.636362351657372,
-8.025831786802083, 7.170272021435278, 4.873885536078401, -5.343337172798667,
6.857107593384769, 0.7060766288930161, 0.4423960489598676, 2.7190064959591353,
6.933434334461497, -1.8179779908638434, 0.07632116553751014, 5.105773013326402,
-12.423915796966176, -4.107437804142116, -2.5242090729594064, -10.21649699378741,
-6.528124417340917, -2.054918266994022, -8.942098362394633, 3.007395700803745,
0.8691259659830052, -1.8656846573185517, -6.816797902407511, 1.8445308921072676,
3.877225479377241, -1.8482555642986436, -0.17896537031779092, -1.9871419730410795,
3.69975439146493, 1.7630298294931759, -0.12722965651909665, 6.012734384712851,
3.391329193731044, 0.6473542053865761, 15.225895892552822, 2.3611226622784645,
-0.5023687622575539, 12.050128260647362, 1.9994202045526561, 1.4851419485686337,
12.825706117203488, 4.607655172882732],
'id': 122268032,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpsfc6qhld_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-txcn2
*** at Sat Oct 19 17:45:01 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -10.707366069187 -4.692006799095 -1.940391125561 14.003074004430
C -9.126738987359 -2.987342764871 -0.726218031133 12.000000000000
N -9.891096245011 -0.582681605241 -0.491982571095 14.003074004430
C -8.302360292793 1.060585755174 0.700850478506 12.000000000000
N -6.041063022851 0.577752779694 1.693272666751 14.003074004430
C -5.341568904037 -1.836620880308 1.432738328208 12.000000000000
C -6.773042868290 -3.738495654969 0.239455582562 12.000000000000
N -5.503322385488 -6.034600851713 0.270302063874 14.003074004430
C -3.362948061374 -5.477266611360 1.461222198603 12.000000000000
N -3.138784758696 -3.005716627362 2.217796230192 14.003074004430
C -0.960823609920 -1.894502503681 3.577153318061 12.000000000000
H -0.159702317360 -3.419169494072 4.746828721817 1.007825032230
C 1.009045947632 -0.768070959523 1.829845014491 12.000000000000
O 2.664083659807 -2.694556643344 0.898723291142 15.994914619570
H 0.081186857824 0.168188499643 0.223787144086 1.007825032230
C 2.295202310701 1.216231656571 3.523828185362 12.000000000000
O 4.007248952911 -0.106557569241 5.071631419285 15.994914619570
P 6.365106628078 1.442478611000 6.697790536962 30.973761998420
O 7.693328591286 -0.797098507370 8.005647833301 15.994914619570
O 4.958203813030 3.270012834567 8.449208919045 15.994914619570
O 7.892281086271 2.688922607865 4.533962421220 15.994914619570
H 3.324939420596 2.693622881211 2.490676494175 1.007825032230
C -0.045409034420 2.220616898965 4.992798507000 12.000000000000
C -1.401132823240 4.396940682653 3.623227843979 12.000000000000
O -3.650096360509 5.160680627718 4.925428717516 15.994914619570
P -5.513121588699 7.274196501219 3.539643168631 30.973761998420
O -4.178768078042 10.067766167429 4.033946157006 15.994914619570
P -3.509792657009 11.888109252161 6.502682542702 30.973761998420
O -2.175622423357 14.209421701897 4.810484324173 15.994914619570
C -0.018706158349 13.531257147757 3.366412034937 12.000000000000
O -1.480052587892 10.710058560489 8.097840481163 15.994914619570
O -5.868130772807 13.010058364503 7.636362351657 15.994914619570
O -8.025831786802 7.170272021435 4.873885536078 15.994914619570
O -5.343337172799 6.857107593385 0.706076628893 15.994914619570
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 238 | 58 | 0 | 22 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20449 | 121 | 0 | 98 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 10
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175673, 137190303, 137230744, 137868191, 138136308, 138306029, 138306030,
138334756, 138495987, 138528271}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 22-23-24 175.26
ids :
{137175552, 137175545}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 20 October 2024 12:35AM
Process ID: 282
Host: openff-qca-qm-jw-phos-556766d647-wppjt
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 16.0 GiB
Threads: 8
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-10.707369240748404, -4.691988613734699, -1.9403865077178464, -9.126735873349379,
-2.9873265333683494, -0.7262207570798374, -9.891079268322695, -0.5826589273864442,
-0.4920034965827772, -8.302337454059511, 1.0606076083233578, 0.7008224287929654,
-6.041047647986112, 0.577766699808189, 1.6932528163142133, -5.341565754453428,
-1.8366119746546765, 1.4327377244343784, -6.773048057789321, -3.738486154715022,
0.23946412381240528, -5.50334066441628, -6.034597307028598, 0.27033040610739406,
-3.3629662861915453, -5.477268835863714, 1.461251523205684, -3.138791293689076,
-3.00571550338681, 2.217808470594863, -0.9608271725482694, -1.8945039700432509,
3.5771621242975207, -0.1597162092682345, -3.419166168883497, 4.746848911995446,
1.009049761796506, -0.7680985160555602, 1.8298476375279598, 2.664077170699771,
-2.6946014936681992, 0.8987427548157696, 0.08119832557761615, 0.1681533666349367,
0.22378188450578282, 2.295214956199124, 1.216209611820467, 3.523816497911766,
4.007248998976139, -0.10657525244460447, 5.071634310128207, 6.3651091216856095,
1.4424663845665813, 6.697781605823491, 7.6933190638992235, -0.7971020815514858,
8.00566425173459, 4.958211434092438, 3.2700241314123244, 8.449177827929992,
7.8922926417810855, 2.688881697684277, 4.533944377125725, 3.3249619780284085,
2.693585470240826, 2.490654145066456, -0.04538918293128936, 2.220619436442283,
4.992777540854119, -1.4011090306182286, 4.396939465092407, 3.6232029537954595,
-3.650064394763077, 5.160675874395706, 4.9254183296238665, -5.5131116706611225,
7.274186456931472, 3.5396571629087603, -4.17877604113871, 10.067764374451459,
4.033958180553851, -3.5097964179326215, 11.88809920034359, 6.502699054411932,
-2.1756598107630483, 14.209432992839153, 4.810505308043334, -0.018748268307842916,
13.531298581882293, 3.366412572199527, -1.4800345492863667, 10.710057866871391,
8.097834831478432, -5.868134986981882, 13.010021652364, 7.636403215887887,
-8.025807897356037, 7.1702404492639245, 4.873922381795884, -5.343352284708423,
6.857107472267473, 0.7060885147042308, 0.44241991953783255, 2.719018512696885,
6.933407779667008, -1.8179687067720955, 0.07633562192012215, 5.105766825575018,
-12.423912638776468, -4.107411017785235, -2.524212130518872, -10.216513080489458,
-6.52810963975297, -2.0549011495349174, -8.942065249447841, 3.0074215345467037,
0.8690823097470157, -1.8657129513902502, -6.816806255622089, 1.8445722039160588,
3.8772253880464573, -1.8483179729154757, -0.1789515669872677, -1.9871272940883533,
3.6997483851997406, 1.7630113607506566, -0.12720583540684052, 6.012730106263299,
3.3912929503604268, 0.6472875861875841, 15.225950336963818, 2.361129550938486,
-0.5024066015125457, 12.050174425793616, 1.999415110293413, 1.485115603946218,
12.82575465228733, 4.6076396157955495],
'id': 122268032,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpuqy4xyku_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-556766d647-wppjt
*** at Sun Oct 20 00:35:07 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
8 Threads, 16384 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -10.707369240748 -4.691988613735 -1.940386507718 14.003074004430
C -9.126735873349 -2.987326533368 -0.726220757080 12.000000000000
N -9.891079268323 -0.582658927386 -0.492003496583 14.003074004430
C -8.302337454060 1.060607608323 0.700822428793 12.000000000000
N -6.041047647986 0.577766699808 1.693252816314 14.003074004430
C -5.341565754453 -1.836611974655 1.432737724434 12.000000000000
C -6.773048057789 -3.738486154715 0.239464123812 12.000000000000
N -5.503340664416 -6.034597307029 0.270330406107 14.003074004430
C -3.362966286192 -5.477268835864 1.461251523206 12.000000000000
N -3.138791293689 -3.005715503387 2.217808470595 14.003074004430
C -0.960827172548 -1.894503970043 3.577162124298 12.000000000000
H -0.159716209268 -3.419166168883 4.746848911995 1.007825032230
C 1.009049761797 -0.768098516056 1.829847637528 12.000000000000
O 2.664077170700 -2.694601493668 0.898742754816 15.994914619570
H 0.081198325578 0.168153366635 0.223781884506 1.007825032230
C 2.295214956199 1.216209611820 3.523816497912 12.000000000000
O 4.007248998976 -0.106575252445 5.071634310128 15.994914619570
P 6.365109121686 1.442466384567 6.697781605823 30.973761998420
O 7.693319063899 -0.797102081551 8.005664251735 15.994914619570
O 4.958211434092 3.270024131412 8.449177827930 15.994914619570
O 7.892292641781 2.688881697684 4.533944377126 15.994914619570
H 3.324961978028 2.693585470241 2.490654145066 1.007825032230
C -0.045389182931 2.220619436442 4.992777540854 12.000000000000
C -1.401109030618 4.396939465092 3.623202953795 12.000000000000
O -3.650064394763 5.160675874396 4.925418329624 15.994914619570
P -5.513111670661 7.274186456931 3.539657162909 30.973761998420
O -4.178776041139 10.067764374451 4.033958180554 15.994914619570
P -3.509796417933 11.888099200344 6.502699054412 30.973761998420
O -2.175659810763 14.209432992839 4.810505308043 15.994914619570
C -0.018748268308 13.531298581882 3.366412572200 12.000000000000
O -1.480034549286 10.710057866871 8.097834831478 15.994914619570
O -5.868134986982 13.010021652364 7.636403215888 15.994914619570
O -8.025807897356 7.170240449264 4.873922381796 15.994914619570
O -5.343352284708 6.857107472267 0.706088514704 15.994914619570
H 0.442419919538 2.719018512697 6.933407779667 1.007825032230
O -1.817968706772 0.076335621920 5.105766825575 15.994914619570
H -12.423912638776 -4.107411017785 -2.524212130519 1.007825032230
H -10.216513080489 -6.528109639753 -2.054901149535 1.007825032230
H -8.942065249448 3.007421534547 0.869082309747 1.007825032230
H -1.865712951390 -6.816806255622 1.844572203916 1.007825032230
H 3.877225388046 -1.848317972915 -0.178951566987 1.007825032230
H -1.987127294088 3.699748385200 1.763011360751 1.007825032230
H -0.127205835407 6.012730106263 3.391292950360 1.007825032230
H 0.647287586188 15.225950336964 2.361129550938 1.007825032230
H -0.502406601513 12.050174425794 1.999415110293 1.007825032230
H 1.485115603946 12.825754652287 4.607639615796 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00311 B = 0.00176 C = 0.00134 [cm^-1]
Rotational constants: A = 93.18319 B = 52.61588 C = 40.14119 [MHz]
Nuclear repulsion = 4165.536277680854255
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 938700
Total Blocks = 6616
Max Points = 256
Max Functions = 314
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.411 GiB; user supplied 6.690 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 8
Memory [MiB]: 6851
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 34.9066
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.310 [GiB].
Minimum eigenvalue in the overlap matrix is 8.9143210966E-04.
Reciprocal condition number of the overlap matrix is 1.2641585701E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2703.06663319830977 -2.70307e+03 0.00000e+00
@DF-RKS iter 1: -2701.14703781531307 1.91960e+00 4.78341e-03 ADIIS/DIIS
@DF-RKS iter 2: -2679.91068465518674 2.12364e+01 9.79703e-03 ADIIS/DIIS
@DF-RKS iter 3: -2669.53248391997886 1.03782e+01 1.01144e-02 ADIIS/DIIS
@DF-RKS iter 4: -2703.14487290512807 -3.36124e+01 2.03267e-03 ADIIS/DIIS
@DF-RKS iter 5: -2703.43097391428910 -2.86101e-01 1.29366e-03 ADIIS/DIIS
@DF-RKS iter 6: -2703.60629389023643 -1.75320e-01 4.89156e-04 ADIIS/DIIS
@DF-RKS iter 7: -2703.62043884625382 -1.41450e-02 4.05992e-04 ADIIS/DIIS
@DF-RKS iter 8: -2703.63972998992858 -1.92911e-02 1.59448e-04 ADIIS/DIIS
@DF-RKS iter 9: -2703.64218576423445 -2.45577e-03 7.22032e-05 DIIS
@DF-RKS iter 10: -2703.64276239457740 -5.76630e-04 2.13103e-05 DIIS
@DF-RKS iter 11: -2703.64280313969039 -4.07451e-05 9.38902e-06 DIIS
@DF-RKS iter 12: -2703.64281189238727 -8.75270e-06 2.52858e-06 DIIS
@DF-RKS iter 13: -2703.64281269718231 -8.04795e-07 9.49669e-07 DIIS
@DF-RKS iter 14: -2703.64281299496224 -2.97780e-07 3.10915e-07 DIIS
@DF-RKS iter 15: -2703.64281324281774 -2.47855e-07 1.83548e-07 DIIS
@DF-RKS iter 16: -2703.64281350026749 -2.57450e-07 1.52169e-07 DIIS
@DF-RKS iter 17: -2703.64281369507808 -1.94811e-07 1.57582e-07 DIIS
@DF-RKS iter 18: -2703.64281393569217 -2.40614e-07 1.70721e-07 DIIS
@DF-RKS iter 19: -2703.64281379740214 1.38290e-07 1.49248e-07 DIIS
@DF-RKS iter 20: -2703.64281372635560 7.10465e-08 1.48845e-07 DIIS
@DF-RKS iter 21: -2703.64281392353496 -1.97179e-07 1.54516e-07 DIIS
@DF-RKS iter 22: -2703.64281413292110 -2.09386e-07 1.68355e-07 DIIS
@DF-RKS iter 23: -2703.64281210297531 2.02995e-06 3.90494e-07 DIIS
@DF-RKS iter 24: -2703.64281186795461 2.35021e-07 4.51370e-07 DIIS
@DF-RKS iter 25: -2703.64281171659377 1.51361e-07 6.33793e-07 DIIS
@DF-RKS iter 26: -2703.64281084575396 8.70840e-07 1.02451e-06 DIIS
@DF-RKS iter 27: -2703.64281130561676 -4.59863e-07 7.54155e-07 DIIS
@DF-RKS iter 28: -2703.64281108644082 2.19176e-07 6.46760e-07 DIIS
@DF-RKS iter 29: -2703.64281034498890 7.41452e-07 1.36557e-06 DIIS
@DF-RKS iter 30: -2703.64281098884067 -6.43852e-07 5.68903e-07 DIIS
@DF-RKS iter 31: -2703.64281015028746 8.38553e-07 1.53019e-06 DIIS
@DF-RKS iter 32: -2703.64281020511180 -5.48243e-08 1.42640e-06 DIIS
@DF-RKS iter 33: -2703.64281103486564 -8.29754e-07 1.62330e-07 DIIS
@DF-RKS iter 34: -2703.64281117265637 -1.37791e-07 8.13788e-08 DIIS
@DF-RKS iter 35: -2703.64281065776413 5.14892e-07 2.45984e-07 DIIS
@DF-RKS iter 36: -2703.64281101763709 -3.59873e-07 9.64687e-08 DIIS
@DF-RKS iter 37: -2703.64281075781855 2.59819e-07 5.70948e-08 DIIS
@DF-RKS iter 38: -2703.64281024288493 5.14934e-07 4.39339e-07 DIIS
@DF-RKS iter 39: -2703.64281028216465 -3.92797e-08 2.47928e-07 DIIS
@DF-RKS iter 40: -2703.64280981715183 4.65013e-07 4.84310e-07 DIIS
@DF-RKS iter 41: -2703.64281095263732 -1.13549e-06 1.79272e-07 DIIS
@DF-RKS iter 42: -2703.64281170199092 -7.49354e-07 9.61889e-07 DIIS
@DF-RKS iter 43: -2703.64281122241164 4.79579e-07 5.94261e-07 DIIS
@DF-RKS iter 44: -2703.64281215345773 -9.31046e-07 1.41148e-06 DIIS
@DF-RKS iter 45: -2703.64281264412375 -4.90666e-07 2.04543e-06 DIIS
@DF-RKS iter 46: -2703.64281056592608 2.07820e-06 3.71832e-07 DIIS
@DF-RKS iter 47: -2703.64281082405159 -2.58126e-07 4.46266e-07 DIIS
@DF-RKS iter 48: -2703.64281072708081 9.69708e-08 4.21884e-07 DIIS
@DF-RKS iter 49: -2703.64281068651553 4.05653e-08 4.86143e-07 DIIS
@DF-RKS iter 50: -2703.64281068014134 6.37419e-09 4.77474e-07 DIIS
@DF-RKS iter 51: -2703.64281022832620 4.51815e-07 5.57770e-07 DIIS
@DF-RKS iter 52: -2703.64281026465324 -3.63270e-08 5.42224e-07 DIIS
@DF-RKS iter 53: -2703.64281075201234 -4.87359e-07 7.06247e-07 DIIS
@DF-RKS iter 54: -2703.64281148074087 -7.28729e-07 1.43829e-06 DIIS
@DF-RKS iter 55: -2703.64281208006832 -5.99327e-07 2.34764e-06 DIIS
@DF-RKS iter 56: -2703.64281128159018 7.98478e-07 9.16540e-07 DIIS
@DF-RKS iter 57: -2703.64281147749580 -1.95906e-07 1.04467e-06 DIIS
@DF-RKS iter 58: -2703.64281096914056 5.08355e-07 7.27021e-07 DIIS
@DF-RKS iter 59: -2703.64281119328552 -2.24145e-07 9.21103e-07 DIIS
@DF-RKS iter 60: -2703.64281141091215 -2.17627e-07 1.10127e-06 DIIS
@DF-RKS iter 61: -2703.64281082142770 5.89484e-07 6.01228e-07 DIIS
@DF-RKS iter 62: -2703.64281015504594 6.66382e-07 6.50718e-07 DIIS
@DF-RKS iter 63: -2703.64280983929166 3.15754e-07 8.08889e-07 DIIS
@DF-RKS iter 64: -2703.64281076520319 -9.25912e-07 5.69487e-07 DIIS
@DF-RKS iter 65: -2703.64281230147526 -1.53627e-06 2.12479e-06 DIIS
@DF-RKS iter 66: -2703.64281225644527 4.50300e-08 2.23092e-06 DIIS
@DF-RKS iter 67: -2703.64281213486493 1.21580e-07 2.16749e-06 DIIS
@DF-RKS iter 68: -2703.64281244516906 -3.10304e-07 3.98870e-06 DIIS
@DF-RKS iter 69: -2703.64281240807850 3.70906e-08 4.07926e-06 DIIS
@DF-RKS iter 70: -2703.64281233419570 7.38828e-08 4.46996e-06 DIIS
@DF-RKS iter 71: -2703.64281106143244 1.27276e-06 8.40615e-07 DIIS
@DF-RKS iter 72: -2703.64281125452089 -1.93088e-07 9.78139e-07 DIIS
@DF-RKS iter 73: -2703.64281112360050 1.30920e-07 9.08267e-07 DIIS
@DF-RKS iter 74: -2703.64281041942741 7.04173e-07 4.86975e-07 DIIS
@DF-RKS iter 75: -2703.64281035297927 6.64481e-08 3.38193e-07 DIIS
@DF-RKS iter 76: -2703.64281019217970 1.60800e-07 4.36171e-07 DIIS
@DF-RKS iter 77: -2703.64281012872243 6.34573e-08 4.73082e-07 DIIS
@DF-RKS iter 78: -2703.64281021707166 -8.83492e-08 4.28063e-07 DIIS
@DF-RKS iter 79: -2703.64280807805926 2.13901e-06 1.33153e-06 DIIS
@DF-RKS iter 80: -2703.64281102972200 -2.95166e-06 7.14220e-07 DIIS
@DF-RKS iter 81: -2703.64281002829694 1.00143e-06 5.01125e-07 DIIS
@DF-RKS iter 82: -2703.64280999628272 3.20142e-08 5.16011e-07 DIIS
@DF-RKS iter 83: -2703.64280970791833 2.88364e-07 6.45641e-07 DIIS
@DF-RKS iter 84: -2703.64280930647692 4.01441e-07 8.41416e-07 DIIS
@DF-RKS iter 85: -2703.64280893970135 3.66776e-07 1.00058e-06 DIIS
@DF-RKS iter 86: -2703.64280815414395 7.85557e-07 1.29380e-06 DIIS
@DF-RKS iter 87: -2703.64280802782059 1.26323e-07 1.33280e-06 DIIS
@DF-RKS iter 88: -2703.64280794971319 7.81074e-08 1.40147e-06 DIIS
@DF-RKS iter 89: -2703.64280773064547 2.19068e-07 1.46166e-06 DIIS
@DF-RKS iter 90: -2703.64280763630632 9.43392e-08 1.52532e-06 DIIS
@DF-RKS iter 91: -2703.64281052002980 -2.88372e-06 2.60087e-07 DIIS
@DF-RKS iter 92: -2703.64281062699501 -1.06965e-07 2.45968e-07 DIIS
@DF-RKS iter 93: -2703.64281089141969 -2.64425e-07 3.23353e-07 DIIS
@DF-RKS iter 94: -2703.64281112633398 -2.34914e-07 4.68557e-07 DIIS
@DF-RKS iter 95: -2703.64281102473933 1.01595e-07 4.09345e-07 DIIS
@DF-RKS iter 96: -2703.64281068220225 3.42537e-07 2.77325e-07 DIIS
@DF-RKS iter 97: -2703.64281066209014 2.01121e-08 2.89330e-07 DIIS
@DF-RKS iter 98: -2703.64281052588649 1.36204e-07 3.16119e-07 DIIS
@DF-RKS iter 99: -2703.64281044984500 7.60415e-08 3.51435e-07 DIIS
@DF-RKS iter 100: -2703.64281045837834 -8.53333e-09 3.40418e-07 DIIS
@DF-RKS iter 101: -2703.64280982521041 6.33168e-07 8.03315e-07 DIIS
@DF-RKS iter 102: -2703.64281038267563 -5.57465e-07 3.78063e-07 DIIS
@DF-RKS iter 103: -2703.64281040399146 -2.13158e-08 3.51546e-07 DIIS
@DF-RKS iter 104: -2703.64281038610034 1.78911e-08 3.55547e-07 DIIS
@DF-RKS iter 105: -2703.64281054563207 -1.59532e-07 2.54051e-07 DIIS
@DF-RKS iter 106: -2703.64281045912412 8.65080e-08 2.28580e-07 DIIS
@DF-RKS iter 107: -2703.64281026950812 1.89616e-07 2.89617e-07 DIIS
@DF-RKS iter 108: -2703.64281075503777 -4.85530e-07 2.82774e-07 DIIS
@DF-RKS iter 109: -2703.64281072643143 2.86063e-08 2.86817e-07 DIIS
@DF-RKS iter 110: -2703.64281057510516 1.51326e-07 2.45467e-07 DIIS
@DF-RKS iter 111: -2703.64281046882343 1.06282e-07 2.67045e-07 DIIS
@DF-RKS iter 112: -2703.64280865574392 1.81308e-06 1.25342e-06 DIIS
@DF-RKS iter 113: -2703.64281001647305 -1.36073e-06 4.73542e-07 DIIS
@DF-RKS iter 114: -2703.64280969427000 3.22203e-07 6.47351e-07 DIIS
@DF-RKS iter 115: -2703.64281052700062 -8.32731e-07 2.68993e-07 DIIS
@DF-RKS iter 116: -2703.64281082450452 -2.97504e-07 5.01274e-07 DIIS
@DF-RKS iter 117: -2703.64280933376494 1.49074e-06 8.09305e-07 DIIS
@DF-RKS iter 118: -2703.64281000481651 -6.71052e-07 5.02619e-07 DIIS
@DF-RKS iter 119: -2703.64281025726996 -2.52453e-07 2.76792e-07 DIIS
@DF-RKS iter 120: -2703.64281028983714 -3.25672e-08 2.57412e-07 DIIS
@DF-RKS iter 121: -2703.64281039526577 -1.05429e-07 2.32455e-07 DIIS
@DF-RKS iter 122: -2703.64281062706368 -2.31798e-07 2.74468e-07 DIIS
@DF-RKS iter 123: -2703.64281029673884 3.30325e-07 2.47542e-07 DIIS
@DF-RKS iter 124: -2703.64281031017572 -1.34369e-08 2.37792e-07 DIIS
@DF-RKS iter 125: -2703.64281033861698 -2.84413e-08 2.29725e-07 DIIS
@DF-RKS iter 126: -2703.64281028595951 5.26575e-08 2.44934e-07 DIIS
@DF-RKS iter 127: -2703.64281022456589 6.13936e-08 2.68762e-07 DIIS
@DF-RKS iter 128: -2703.64281112541448 -9.00849e-07 5.83397e-07 DIIS
@DF-RKS iter 129: -2703.64281095684146 1.68573e-07 5.09583e-07 DIIS
@DF-RKS iter 130: -2703.64281076817952 1.88662e-07 4.03142e-07 DIIS
@DF-RKS iter 131: -2703.64281070558536 6.25942e-08 3.91946e-07 DIIS
@DF-RKS iter 132: -2703.64281053574905 1.69836e-07 3.98309e-07 DIIS
@DF-RKS iter 133: -2703.64281052148590 1.42632e-08 3.94523e-07 DIIS
@DF-RKS iter 134: -2703.64281048946759 3.20183e-08 4.07546e-07 DIIS
@DF-RKS iter 135: -2703.64281049555166 -6.08406e-09 4.16394e-07 DIIS
@DF-RKS iter 136: -2703.64281053369086 -3.81392e-08 5.41857e-07 DIIS
@DF-RKS iter 137: -2703.64281052674414 6.94672e-09 6.39609e-07 DIIS
@DF-RKS iter 138: -2703.64281040542983 1.21314e-07 6.77178e-07 DIIS
@DF-RKS iter 139: -2703.64280891686440 1.48857e-06 1.15512e-06 DIIS
@DF-RKS iter 140: -2703.64281024117736 -1.32431e-06 3.69001e-07 DIIS
@DF-RKS iter 141: -2703.64281042824496 -1.87068e-07 2.38144e-07 DIIS
@DF-RKS iter 142: -2703.64281057110611 -1.42861e-07 1.93589e-07 DIIS
@DF-RKS iter 143: -2703.64281053328023 3.78259e-08 1.84847e-07 DIIS
@DF-RKS iter 144: -2703.64281059238920 -5.91090e-08 1.96883e-07 DIIS
@DF-RKS iter 145: -2703.64281059139239 9.96806e-10 1.96767e-07 DIIS
@DF-RKS iter 146: -2703.64281059345058 -2.05819e-09 1.96927e-07 DIIS
@DF-RKS iter 147: -2703.64281056771188 2.57387e-08 1.91531e-07 DIIS
@DF-RKS iter 148: -2703.64281053162495 3.60869e-08 1.84981e-07 DIIS
@DF-RKS iter 149: -2703.64281052985825 1.76669e-09 1.87244e-07 DIIS
@DF-RKS iter 150: -2703.64280918189843 1.34796e-06 8.11897e-07 DIIS
@DF-RKS iter 151: -2703.64281165066404 -2.46877e-06 9.18868e-07 DIIS
@DF-RKS iter 152: -2703.64281144167671 2.08987e-07 7.46040e-07 DIIS
@DF-RKS iter 153: -2703.64281172293840 -2.81262e-07 1.00464e-06 DIIS
@DF-RKS iter 154: -2703.64281137906482 3.43874e-07 7.22101e-07 DIIS
@DF-RKS iter 155: -2703.64281181699698 -4.37932e-07 1.12577e-06 DIIS
@DF-RKS iter 156: -2703.64281151946352 2.97533e-07 8.78974e-07 DIIS
@DF-RKS iter 157: -2703.64281177597104 -2.56508e-07 1.10663e-06 DIIS
@DF-RKS iter 158: -2703.64281182450895 -4.85379e-08 1.52368e-06 DIIS
@DF-RKS iter 159: -2703.64281089747556 9.27033e-07 6.87082e-07 DIIS
@DF-RKS iter 160: -2703.64281148666987 -5.89194e-07 1.23209e-06 DIIS
@DF-RKS iter 161: -2703.64281025585296 1.23082e-06 8.66568e-07 DIIS
@DF-RKS iter 162: -2703.64281035286558 -9.70126e-08 1.10604e-06 DIIS
@DF-RKS iter 163: -2703.64281029907033 5.37952e-08 1.04784e-06 DIIS
@DF-RKS iter 164: -2703.64281028972937 9.34097e-09 1.02578e-06 DIIS
@DF-RKS iter 165: -2703.64281030202483 -1.22955e-08 1.22566e-06 DIIS
@DF-RKS iter 166: -2703.64280975106794 5.50957e-07 2.75740e-07 DIIS
@DF-RKS iter 167: -2703.64280818448879 1.56658e-06 1.34284e-06 DIIS
@DF-RKS iter 168: -2703.64281056863183 -2.38414e-06 4.49530e-07 DIIS
@DF-RKS iter 169: -2703.64281055512902 1.35028e-08 4.10170e-07 DIIS
@DF-RKS iter 170: -2703.64281051272610 4.24029e-08 3.18507e-07 DIIS
@DF-RKS iter 171: -2703.64281071972164 -2.06996e-07 2.58446e-07 DIIS
@DF-RKS iter 172: -2703.64281084510094 -1.25379e-07 3.38817e-07 DIIS
@DF-RKS iter 173: -2703.64281085257517 -7.47423e-09 3.47277e-07 DIIS
@DF-RKS iter 174: -2703.64281085984476 -7.26959e-09 3.48226e-07 DIIS
@DF-RKS iter 175: -2703.64281083791730 2.19275e-08 3.32722e-07 DIIS
@DF-RKS iter 176: -2703.64281079283683 4.50805e-08 3.08698e-07 DIIS
@DF-RKS iter 177: -2703.64281048026623 3.12571e-07 2.68543e-07 DIIS
@DF-RKS iter 178: -2703.64280946484132 1.01542e-06 8.97476e-07 DIIS
@DF-RKS iter 179: -2703.64281064572742 -1.18089e-06 2.70510e-07 DIIS
@DF-RKS iter 180: -2703.64281047383474 1.71893e-07 2.90705e-07 DIIS
@DF-RKS iter 181: -2703.64281021998386 2.53851e-07 4.06874e-07 DIIS
@DF-RKS iter 182: -2703.64281039343814 -1.73454e-07 2.95779e-07 DIIS
@DF-RKS iter 183: -2703.64281029306858 1.00370e-07 3.42638e-07 DIIS
@DF-RKS iter 184: -2703.64281027241486 2.06537e-08 3.46974e-07 DIIS
@DF-RKS iter 185: -2703.64281025146920 2.09457e-08 3.48784e-07 DIIS
@DF-RKS iter 186: -2703.64281019447390 5.69953e-08 3.64574e-07 DIIS
@DF-RKS iter 187: -2703.64281085402854 -6.59555e-07 3.07672e-07 DIIS
@DF-RKS iter 188: -2703.64281060288613 2.51142e-07 2.13110e-07 DIIS
@DF-RKS iter 189: -2703.64280986771837 7.35168e-07 6.67971e-07 DIIS
@DF-RKS iter 190: -2703.64281002499501 -1.57277e-07 5.92413e-07 DIIS
@DF-RKS iter 191: -2703.64281021619399 -1.91199e-07 5.23329e-07 DIIS
@DF-RKS iter 192: -2703.64280929192273 9.24271e-07 1.02321e-06 DIIS
@DF-RKS iter 193: -2703.64280955428148 -2.62359e-07 7.20049e-07 DIIS
@DF-RKS iter 194: -2703.64281002779671 -4.73515e-07 4.49013e-07 DIIS
@DF-RKS iter 195: -2703.64281017449957 -1.46703e-07 3.46333e-07 DIIS
@DF-RKS iter 196: -2703.64280996079515 2.13704e-07 4.74725e-07 DIIS
@DF-RKS iter 197: -2703.64280992646718 3.43280e-08 4.96513e-07 DIIS
@DF-RKS iter 198: -2703.64281072787890 -8.01412e-07 2.70338e-07 DIIS
@DF-RKS iter 199: -2703.64281063472890 9.31500e-08 2.11567e-07 DIIS
@DF-RKS iter 200: -2703.64281069019944 -5.54705e-08 2.38685e-07 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176166}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 20 October 2024 12:23AM
Process ID: 282
Host: openff-qca-qm-jw-phos-556766d647-2drlh
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 16.0 GiB
Threads: 8
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.647140641172587, -9.063803997348177, -0.18345161729679502, -6.238520957083408,
-8.622108802322037, 0.6698885986249739, -4.4689320626866635, -10.458597731941138,
0.5527171789502863, -2.12397473627186, -9.879363498176557, 1.4066577789684336,
-1.2844078653204016, -7.717496802223812, 2.39201589543883, -3.104145201287195,
-5.922942753944272, 2.496882344036562, -5.604235063595376, -6.240093644519436,
1.648218559055331, -6.994141649591018, -4.066073489458669, 1.9703289576199947,
-5.386685797803421, -2.4491492431113926, 3.016826902454524, -3.007838185792333,
-3.499792684301988, 3.412231891281982, -0.7226053597843365, -2.17814810618308,
4.399720481816908, 0.3024892364741211, -3.5443380118340357, 5.5689729527719285,
1.0065738887142517, -1.1977182228463832, 2.288577671981988, 2.719838875236329,
-3.0326503358711756, 1.322597066481257, -0.22674185364773128, -0.5053645647700536,
0.7583201242464842, 2.28447187668675, 1.0521032801120545, 3.6577239563956785,
4.106170246645721, 0.12673212365384925, 5.320970750912898, 6.952366212413486,
2.0607473498858386, 5.731792709489936, 8.703422856728467, 0.13994297162502603,
7.024050026572152, 6.004195584032398, 4.254391466865024, 7.388782040282317,
7.6060211647161164, 2.784381986479443, 2.9818192595055106, 3.1251443371961383,
2.392245966014372, 2.31105164768492, -0.052679358892510644, 2.154663763777913,
5.055008337802115, -1.741016056329185, 3.918278696717954, 3.498778748455979,
-3.8966405443316536, 4.6748789554605175, 4.944986700179861, -6.253651456364956,
6.13563547465638, 3.4083098544688477, -8.329400911964804, 3.729755144997416,
3.545743818576385, -11.420870880635766, 3.367433867941749, 3.9085134920976876,
-11.307011127839058, 0.23336486908049242, 4.502514858607394, -10.425859892298142,
-0.43670530044004224, 6.940694837786978, -12.786436094641843, 3.606284149449363,
1.4202834209662831, -12.411375742052305, 4.635745668110365, 6.268260397460524,
-5.455041550478753, 6.45187134110552, 0.6851317369557663, -7.127252655609308,
8.320331162701464, 4.989180043681648, 0.5820982748591954, 3.0357251561803285,
6.8039464461227945, -1.5683404158243284, -0.08640216459498068, 5.765018191645962,
-9.13341288054445, -10.86979972370776, -0.5366851632741196, -9.969592830870859,
-7.7176263093377155, 0.11994564195712258, -0.7421894541056028, -11.404600894264552,
1.269374676565064, -5.830548659042708, -0.5133360706825637, 3.5257521655447146,
1.8219852844986582, -4.631053132002747, 1.2342726186684903, -2.3567817913890883,
2.9840555900999464, 1.7520660151413014, -0.6266175089187246, 5.578570947406554,
2.9551599198329885, -10.463867630811945, -2.510566551747948, 7.06321743479716,
-11.62202610884312, 0.3960883870646507, 8.42250873426969, -8.480814836543724,
0.21295087870429974, 7.271366044247572],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpobj078r__psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-556766d647-2drlh
*** at Sun Oct 20 00:23:31 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
8 Threads, 16384 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.647140641173 -9.063803997348 -0.183451617297 14.003074004430
C -6.238520957083 -8.622108802322 0.669888598625 12.000000000000
N -4.468932062687 -10.458597731941 0.552717178950 14.003074004430
C -2.123974736272 -9.879363498177 1.406657778968 12.000000000000
N -1.284407865320 -7.717496802224 2.392015895439 14.003074004430
C -3.104145201287 -5.922942753944 2.496882344037 12.000000000000
C -5.604235063595 -6.240093644519 1.648218559055 12.000000000000
N -6.994141649591 -4.066073489459 1.970328957620 14.003074004430
C -5.386685797803 -2.449149243111 3.016826902455 12.000000000000
N -3.007838185792 -3.499792684302 3.412231891282 14.003074004430
C -0.722605359784 -2.178148106183 4.399720481817 12.000000000000
H 0.302489236474 -3.544338011834 5.568972952772 1.007825032230
C 1.006573888714 -1.197718222846 2.288577671982 12.000000000000
O 2.719838875236 -3.032650335871 1.322597066481 15.994914619570
H -0.226741853648 -0.505364564770 0.758320124246 1.007825032230
C 2.284471876687 1.052103280112 3.657723956396 12.000000000000
O 4.106170246646 0.126732123654 5.320970750913 15.994914619570
P 6.952366212413 2.060747349886 5.731792709490 30.973761998420
O 8.703422856728 0.139942971625 7.024050026572 15.994914619570
O 6.004195584032 4.254391466865 7.388782040282 15.994914619570
O 7.606021164716 2.784381986479 2.981819259506 15.994914619570
H 3.125144337196 2.392245966014 2.311051647685 1.007825032230
C -0.052679358893 2.154663763778 5.055008337802 12.000000000000
C -1.741016056329 3.918278696718 3.498778748456 12.000000000000
O -3.896640544332 4.674878955461 4.944986700180 15.994914619570
P -6.253651456365 6.135635474656 3.408309854469 30.973761998420
O -8.329400911965 3.729755144997 3.545743818576 15.994914619570
P -11.420870880636 3.367433867942 3.908513492098 30.973761998420
O -11.307011127839 0.233364869080 4.502514858607 15.994914619570
C -10.425859892298 -0.436705300440 6.940694837787 12.000000000000
O -12.786436094642 3.606284149449 1.420283420966 15.994914619570
O -12.411375742052 4.635745668110 6.268260397461 15.994914619570
O -5.455041550479 6.451871341106 0.685131736956 15.994914619570
O -7.127252655609 8.320331162701 4.989180043682 15.994914619570
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 238 | 55 | 0 | 25 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20449 | 118 | 0 | 101 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 12
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175495, 137175673, 137190303, 137230744, 137589884, 137868191, 138112638,
138121478, 138252264, 138430410, 138495987, 138528271}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 20 October 2024 12:54PM
Process ID: 7147
Host: openff-qca-qm-jw-phos-556766d647-k46vm
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 16.0 GiB
Threads: 8
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.050697885282514, -8.258231308517733, -2.1624183323243447, -6.20602124817964,
-7.896344322625157, -0.3548892958476507, -5.475584015904118, -9.907702550309615,
1.0178886616836107, -3.6860462247196897, -9.454409162084987, 2.8025366961475027,
-2.4947292227691253, -7.316873948755851, 3.3736736760353887, -3.2239424188286754,
-5.340766834704684, 1.9314174066155825, -5.129307007096879, -5.514238742138926,
0.07058475510380029, -5.566705091134921, -3.194893271148673, -1.0353720785625382,
-3.9456680014109424, -1.6817893789665412, 0.1359219636564244, -2.472017439656223,
-2.853702586388757, 1.9503291518102435, -0.5433054141668135, -1.646552496083022,
3.6299914494371497, -0.135297184734784, -3.038036433464962, 5.099995567612201,
1.9464148497895648, -0.9553462494785661, 2.2985814413390133, 3.464978135272522,
-3.161759289801268, 1.9878255529522615, 1.568531477030271, -0.07281672906508546,
0.4592346056480442, 2.9006777849320184, 1.0531761664729558, 4.199318479005358,
3.5500315963045597, -0.23740891920209867, 6.370595556919253, 5.670755652613013,
1.1568585683191388, 8.685982609067798, 5.859554859899748, -1.0370144602578144,
10.576615927610238, 4.2008197666729234, 3.500957822076558, 9.583972162623871,
8.053958580076516, 1.6771272688293062, 7.1007271790024005, 4.430845546155197,
2.229596858927707, 3.4148106083584175, 0.4364345479043006, 2.6285838754217394,
4.466537259391489, -0.5770314434206331, 4.3180370042396605, 2.3037174340843793,
1.0189689875720689, 6.33845555708716, 1.5652472160783655, -0.2762851365346263,
8.524043808353612, -0.3750555744801032, -0.8123074098698506, 6.584883554630521,
-2.8103554973132017, -1.9590094711393222, 6.464944135019454, -5.705948224941678,
-1.1547882583017095, 3.392231053833628, -6.2024068690864675, 1.4586612243116557,
2.8332237063595924, -6.010115965746564, -0.4169489983791229, 8.069185278861507,
-7.494409177785312, -4.800142298143562, 6.48549981310501, -5.771720568501678,
1.801016183905054, 10.36233868423173, -0.9710423268677693, -2.7714402050976745,
9.368817652377398, 0.7127924014142579, 0.5024124548727678, 3.5778305888519433,
6.298284387083916, -1.5503385911895875, 0.6003511164888992, 4.622048124872649,
-8.4469917026179, -10.049703467260294, -2.678276489670928, -8.265256393963389,
-6.835184417914137, -3.417298995237339, -3.1557062093226986, -11.104886626853155,
3.920083619229949, -3.7240442798038043, 0.3103347881627569, -0.2639756493903193,
5.180707309187944, -2.6197889183996943, 2.3405986648881614, -2.4090980968144193,
5.051085510646245, 2.9547527217858467, -0.98701633407336, 3.157191838385207,
0.6380605916419554, 1.6886997974680062, 0.7912971193617788, -6.323843987586098,
2.194651519908103, 3.307430106285862, -4.129115338026694, 2.564389458085129,
3.8860984844253497, -7.423999032907242],
'id': 122268031,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmploo20knh_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-556766d647-k46vm
*** at Sun Oct 20 12:54:18 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
8 Threads, 16384 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.050697885283 -8.258231308518 -2.162418332324 14.003074004430
C -6.206021248180 -7.896344322625 -0.354889295848 12.000000000000
N -5.475584015904 -9.907702550310 1.017888661684 14.003074004430
C -3.686046224720 -9.454409162085 2.802536696148 12.000000000000
N -2.494729222769 -7.316873948756 3.373673676035 14.003074004430
C -3.223942418829 -5.340766834705 1.931417406616 12.000000000000
C -5.129307007097 -5.514238742139 0.070584755104 12.000000000000
N -5.566705091135 -3.194893271149 -1.035372078563 14.003074004430
C -3.945668001411 -1.681789378967 0.135921963656 12.000000000000
N -2.472017439656 -2.853702586389 1.950329151810 14.003074004430
C -0.543305414167 -1.646552496083 3.629991449437 12.000000000000
H -0.135297184735 -3.038036433465 5.099995567612 1.007825032230
C 1.946414849790 -0.955346249479 2.298581441339 12.000000000000
O 3.464978135273 -3.161759289801 1.987825552952 15.994914619570
H 1.568531477030 -0.072816729065 0.459234605648 1.007825032230
C 2.900677784932 1.053176166473 4.199318479005 12.000000000000
O 3.550031596305 -0.237408919202 6.370595556919 15.994914619570
P 5.670755652613 1.156858568319 8.685982609068 30.973761998420
O 5.859554859900 -1.037014460258 10.576615927610 15.994914619570
O 4.200819766673 3.500957822077 9.583972162624 15.994914619570
O 8.053958580077 1.677127268829 7.100727179002 15.994914619570
H 4.430845546155 2.229596858928 3.414810608358 1.007825032230
C 0.436434547904 2.628583875422 4.466537259391 12.000000000000
C -0.577031443421 4.318037004240 2.303717434084 12.000000000000
O 1.018968987572 6.338455557087 1.565247216078 15.994914619570
P -0.276285136535 8.524043808354 -0.375055574480 30.973761998420
O -0.812307409870 6.584883554631 -2.810355497313 15.994914619570
P -1.959009471139 6.464944135019 -5.705948224942 30.973761998420
O -1.154788258302 3.392231053834 -6.202406869086 15.994914619570
C 1.458661224312 2.833223706360 -6.010115965747 12.000000000000
O -0.416948998379 8.069185278862 -7.494409177785 15.994914619570
O -4.800142298144 6.485499813105 -5.771720568502 15.994914619570
O 1.801016183905 10.362338684232 -0.971042326868 15.994914619570
O -2.771440205098 9.368817652377 0.712792401414 15.994914619570
H 0.502412454873 3.577830588852 6.298284387084 1.007825032230
O -1.550338591190 0.600351116489 4.622048124873 15.994914619570
H -8.446991702618 -10.049703467260 -2.678276489671 1.007825032230
H -8.265256393963 -6.835184417914 -3.417298995237 1.007825032230
H -3.155706209323 -11.104886626853 3.920083619230 1.007825032230
H -3.724044279804 0.310334788163 -0.263975649390 1.007825032230
H 5.180707309188 -2.619788918400 2.340598664888 1.007825032230
H -2.409098096814 5.051085510646 2.954752721786 1.007825032230
H -0.987016334073 3.157191838385 0.638060591642 1.007825032230
H 1.688699797468 0.791297119362 -6.323843987586 1.007825032230
H 2.194651519908 3.307430106286 -4.129115338027 1.007825032230
H 2.564389458085 3.886098484425 -7.423999032907 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00326 B = 0.00279 C = 0.00174 [cm^-1]
Rotational constants: A = 97.79926 B = 83.77214 C = 52.23271 [MHz]
Nuclear repulsion = 4103.401361970643848
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 939243
Total Blocks = 6538
Max Points = 256
Max Functions = 332
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.383 GiB; user supplied 6.672 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 8
Memory [MiB]: 6832
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 35.4458
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.328 [GiB].
Minimum eigenvalue in the overlap matrix is 9.2199794815E-04.
Reciprocal condition number of the overlap matrix is 1.2940262329E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2702.91140214552570 -2.70291e+03 0.00000e+00
@DF-RKS iter 1: -2701.21570554249229 1.69570e+00 4.76630e-03 ADIIS/DIIS
@DF-RKS iter 2: -2683.93997014959814 1.72757e+01 8.91952e-03 ADIIS/DIIS
@DF-RKS iter 3: -2659.22275887946716 2.47172e+01 1.14136e-02 ADIIS/DIIS
@DF-RKS iter 4: -2700.53253886294715 -4.13098e+01 3.27851e-03 ADIIS/DIIS
@DF-RKS iter 5: -2703.51422202927961 -2.98168e+00 1.10710e-03 ADIIS/DIIS
@DF-RKS iter 6: -2703.59139580459214 -7.71738e-02 8.20825e-04 ADIIS/DIIS
@DF-RKS iter 7: -2703.65707205285435 -6.56762e-02 3.97403e-04 ADIIS/DIIS
@DF-RKS iter 8: -2703.66853447402400 -1.14624e-02 2.69782e-04 ADIIS/DIIS
@DF-RKS iter 9: -2703.67635767511229 -7.82320e-03 1.68138e-04 ADIIS/DIIS
@DF-RKS iter 10: -2703.68003832399972 -3.68065e-03 6.03739e-05 DIIS
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PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176189}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Sunday, 20 October 2024 12:27PM
Process ID: 106
Host: openff-qca-qm-jw-phos-556766d647-29p69
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 16.0 GiB
Threads: 8
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-10.707369846421445, -4.691994421574196, -1.9403870452738938, -9.126745928092975,
-2.9873222749739874, -0.7262204380150836, -9.891084727623962, -0.5826525750708282,
-0.4919928746394044, -8.302338932054678, 1.0606098030846796, 0.7008370850978558,
-6.041044664667636, 0.5777646397145138, 1.693264789809217, -5.341562969145602,
-1.8366144104718982, 1.432742157610568, -6.773053136017678, -3.7384836892089828,
0.23946194776717558, -5.503346350475236, -6.034597590529884, 0.2703196281180201,
-3.362966463202859, -5.477277446214545, 1.4612407428341792, -3.13878689950513,
-3.00572461337482, 2.2178061575739503, -0.9608248379103452, -1.8945103040381561,
3.5771600914452275, -0.15970913606664874, -3.419170794110236, 4.746847402491815,
1.0090467147586037, -0.7680952082512342, 1.8298448396860663, 2.6640827375504665,
-2.694588716613545, 0.8987376401833329, 0.08119099522755688, 0.16815506500283461,
0.22377925800055148, 2.2952049114057638, 1.216216911583774, 3.523814706240471,
4.0072469956194485, -0.10655997200849732, 5.071635300671838, 6.3650985828507505,
1.442491592979183, 6.697781339204418, 7.693317965432274, -0.7970695678470593,
8.005667393248439, 4.958193126961089, 3.270045144272043, 8.449176693839616,
7.892279429098249, 2.6889125752909306, 4.533945119484551, 3.3249467209706367,
2.6935980962455925, 2.4906539160685637, -0.045402199838117246, 2.2206146286381583,
4.9927788499065135, -1.401124678057815, 4.396934636101437, 3.623204565782776,
-3.650080629307746, 5.160675647270945, 4.925416196022265, -5.513115377900749,
7.274193284221176, 3.53964827119156, -4.178765444207357, 10.067763614177831,
4.033951745232493, -3.5097804122246004, 11.888089590675015, 6.502697300550404,
-2.175631329483464, 14.209421065571789, 4.8105128749883805, -0.018721580255642488,
13.531282198925428, 3.366419450258814, -1.4800258885074127, 10.710032795035685,
8.097832273010042, -5.868116832316485, 13.010016182486048, 7.636403182732515,
-8.02581696080783, 7.170264018506025, 4.873907323151687, -5.343350998351917,
6.857109623514964, 0.7060794236362393, 0.4424052535980642, 2.7190148025928154,
6.9334107322207705, -1.817973972516789, 0.07632608022128717, 5.105767791813626,
-12.423917946095392, -4.107429405594037, -2.524215159687579, -10.21649972843455,
-6.528113606237561, -2.0549001404686025, -8.942065096704816, 3.0074241473819745,
0.8691041295833868, -1.8657146715386368, -6.816820034239397, 1.8445543082572353,
3.877224993390519, -1.848297936630401, -0.1789587027341026, -1.987141466040212,
3.6997441287240953, 1.7630112033959877, -0.127221916243803, 6.012726490957711,
3.3912968491399265, 0.6473234638552854, 15.225933781196453, 2.361142404583821,
-0.5023861124029604, 12.050164263654715, 1.999416990165867, 1.4851375677637133,
12.82572728814342, 4.6076462638214],
'id': 122268032,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': '1a9cff503dce1c96eb6f9398179d1aca98764636'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp2jrpenj__psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-556766d647-29p69
*** at Sun Oct 20 12:27:39 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
8 Threads, 16384 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -10.707369846421 -4.691994421574 -1.940387045274 14.003074004430
C -9.126745928093 -2.987322274974 -0.726220438015 12.000000000000
N -9.891084727624 -0.582652575071 -0.491992874639 14.003074004430
C -8.302338932055 1.060609803085 0.700837085098 12.000000000000
N -6.041044664668 0.577764639715 1.693264789809 14.003074004430
C -5.341562969146 -1.836614410472 1.432742157611 12.000000000000
C -6.773053136018 -3.738483689209 0.239461947767 12.000000000000
N -5.503346350475 -6.034597590530 0.270319628118 14.003074004430
C -3.362966463203 -5.477277446215 1.461240742834 12.000000000000
N -3.138786899505 -3.005724613375 2.217806157574 14.003074004430
C -0.960824837910 -1.894510304038 3.577160091445 12.000000000000
H -0.159709136067 -3.419170794110 4.746847402492 1.007825032230
C 1.009046714759 -0.768095208251 1.829844839686 12.000000000000
O 2.664082737550 -2.694588716614 0.898737640183 15.994914619570
H 0.081190995228 0.168155065003 0.223779258001 1.007825032230
C 2.295204911406 1.216216911584 3.523814706240 12.000000000000
O 4.007246995619 -0.106559972008 5.071635300672 15.994914619570
P 6.365098582851 1.442491592979 6.697781339204 30.973761998420
O 7.693317965432 -0.797069567847 8.005667393248 15.994914619570
O 4.958193126961 3.270045144272 8.449176693840 15.994914619570
O 7.892279429098 2.688912575291 4.533945119485 15.994914619570
H 3.324946720971 2.693598096246 2.490653916069 1.007825032230
C -0.045402199838 2.220614628638 4.992778849907 12.000000000000
C -1.401124678058 4.396934636101 3.623204565783 12.000000000000
O -3.650080629308 5.160675647271 4.925416196022 15.994914619570
P -5.513115377901 7.274193284221 3.539648271192 30.973761998420
O -4.178765444207 10.067763614178 4.033951745232 15.994914619570
P -3.509780412225 11.888089590675 6.502697300550 30.973761998420
O -2.175631329483 14.209421065572 4.810512874988 15.994914619570
C -0.018721580256 13.531282198925 3.366419450259 12.000000000000
O -1.480025888507 10.710032795036 8.097832273010 15.994914619570
O -5.868116832316 13.010016182486 7.636403182733 15.994914619570
O -8.025816960808 7.170264018506 4.873907323152 15.994914619570
O -5.343350998352 6.857109623515 0.706079423636 15.994914619570
H 0.442405253598 2.719014802593 6.933410732221 1.007825032230
O -1.817973972517 0.076326080221 5.105767791814 15.994914619570
H -12.423917946095 -4.107429405594 -2.524215159688 1.007825032230
H -10.216499728435 -6.528113606238 -2.054900140469 1.007825032230
H -8.942065096705 3.007424147382 0.869104129583 1.007825032230
H -1.865714671539 -6.816820034239 1.844554308257 1.007825032230
H 3.877224993391 -1.848297936630 -0.178958702734 1.007825032230
H -1.987141466040 3.699744128724 1.763011203396 1.007825032230
H -0.127221916244 6.012726490958 3.391296849140 1.007825032230
H 0.647323463855 15.225933781196 2.361142404584 1.007825032230
H -0.502386112403 12.050164263655 1.999416990166 1.007825032230
H 1.485137567764 12.825727288143 4.607646263821 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 238 | 51 | 0 | 29 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20449 | 9 | 104 | 106 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 16
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137174839, 137175495, 137175673, 137190303, 137230744, 137589884, 137706489,
137868191, 138136308, 138252264, 138306030, 138329292, 138334756, 138430410,
138495987, 138531003}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Monday, 21 October 2024 12:53PM
Process ID: 458
Host: openff-qca-qm-jw-phos-556766d647-lgmvt
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 16.0 GiB
Threads: 8
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.647018556214402, -9.063915012633727, -0.1833971699704506, -6.238405125218952,
-8.622303954475141, 0.6700166405637251, -4.4688722124053095, -10.458856486846432,
0.5530420741392755, -2.1239112109679636, -9.87968529606132, 1.407037712946537,
-1.2842843867680291, -7.717781722353763, 2.392258143629437, -3.1039465873870817,
-5.923138559858704, 2.4969046414830296, -5.604044199632087, -6.240253390673136,
1.6482209291853749, -6.993891767114307, -4.0661630730289895, 1.9702061950344247,
-5.386412697195324, -2.4492772856434835, 3.0167192249188206, -3.007593086833003,
-3.4999448150104766, 3.41213074729169, -0.7223534820380827, -2.178280272197245,
4.399533712312338, 0.3028905505611729, -3.544420368552258, 5.568727227256048,
1.0066205964648716, -1.1976315424697928, 2.2883303224195024, 2.719906256708423,
-3.0323932257425854, 1.3221058043579275, -0.22683241219892541, -0.5052175726036167,
0.7582115060353295, 2.2845506157393536, 1.0521220731611967, 3.657558752145715,
4.106308592527037, 0.12665605899352175, 5.320685458907942, 6.952553668246475,
2.0605664446475775, 5.731506107735294, 8.70361346515282, 0.13968467444583388,
7.023635810602567, 6.00449463149968, 4.254183794669245, 7.388587823484795, 7.606157382010174,
2.7842905257993973, 2.9815530996015798, 3.1252239732507707, 2.3923793947115457,
2.310999529463599, -0.05252404195211212, 2.154544712284613, 5.055079936461559,
-1.7409802489209134, 3.9182772170229367, 3.499134161047078, -3.896487049322699,
4.674810373860388, 4.945561223756511, -6.253467081041373, 6.135914306006217,
3.409193739375262, -8.329220596099384, 3.73001237467453, 3.545971562915943,
-11.420752265512862, 3.3676549863654888, 3.908116342745136, -11.307057857512692,
0.23356763436903083, 4.501975022614485, -10.426400904148007, -0.4366264355723775,
6.940306831714667, -12.785883151392284, 3.6066932246012775, 1.4196707159073516,
-12.41170582167183, 4.635789959188988, 6.267767823190636, -5.454706219215289,
6.4527661378389, 0.6861349038435812, -7.1271243382810425, 8.320241023923682,
4.990543281243666, 0.5823095220935695, 3.0354817393881848, 6.804060340971516,
-1.5681408314478986, -0.08659786047940127, 5.764954425852229, -9.133357919708784,
-10.86987977908284, -0.5367095600452169, -9.969421650141792, -7.71760790538272,
0.11965391286572771, -0.7421933382512784, -11.40500260085188, 1.2699428937111246,
-5.830185891411044, -0.5133940983476216, 3.525478336836809, 1.8220625876489984,
-4.630785062016929, 1.2335355615328965, -2.3569576277597686, 2.984155488595344,
1.7524397843687698, -0.6266305196152098, 5.578600125255289, 2.9555139377466455,
-10.464488323669688, -2.510489602020116, 7.062750646892549, -11.62284219066109,
0.39615327349624896, 8.421903706546933, -8.481414860353876, 0.2129935254793518,
7.271386529094463],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpww5x6qul_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-556766d647-lgmvt
*** at Mon Oct 21 12:53:13 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
8 Threads, 16384 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.647018556214 -9.063915012634 -0.183397169970 14.003074004430
C -6.238405125219 -8.622303954475 0.670016640564 12.000000000000
N -4.468872212405 -10.458856486846 0.553042074139 14.003074004430
C -2.123911210968 -9.879685296061 1.407037712947 12.000000000000
N -1.284284386768 -7.717781722354 2.392258143629 14.003074004430
C -3.103946587387 -5.923138559859 2.496904641483 12.000000000000
C -5.604044199632 -6.240253390673 1.648220929185 12.000000000000
N -6.993891767114 -4.066163073029 1.970206195034 14.003074004430
C -5.386412697195 -2.449277285643 3.016719224919 12.000000000000
N -3.007593086833 -3.499944815010 3.412130747292 14.003074004430
C -0.722353482038 -2.178280272197 4.399533712312 12.000000000000
H 0.302890550561 -3.544420368552 5.568727227256 1.007825032230
C 1.006620596465 -1.197631542470 2.288330322420 12.000000000000
O 2.719906256708 -3.032393225743 1.322105804358 15.994914619570
H -0.226832412199 -0.505217572604 0.758211506035 1.007825032230
C 2.284550615739 1.052122073161 3.657558752146 12.000000000000
O 4.106308592527 0.126656058994 5.320685458908 15.994914619570
P 6.952553668246 2.060566444648 5.731506107735 30.973761998420
O 8.703613465153 0.139684674446 7.023635810603 15.994914619570
O 6.004494631500 4.254183794669 7.388587823485 15.994914619570
O 7.606157382010 2.784290525799 2.981553099602 15.994914619570
H 3.125223973251 2.392379394712 2.310999529464 1.007825032230
C -0.052524041952 2.154544712285 5.055079936462 12.000000000000
C -1.740980248921 3.918277217023 3.499134161047 12.000000000000
O -3.896487049323 4.674810373860 4.945561223757 15.994914619570
P -6.253467081041 6.135914306006 3.409193739375 30.973761998420
O -8.329220596099 3.730012374675 3.545971562916 15.994914619570
P -11.420752265513 3.367654986365 3.908116342745 30.973761998420
O -11.307057857513 0.233567634369 4.501975022614 15.994914619570
C -10.426400904148 -0.436626435572 6.940306831715 12.000000000000
O -12.785883151392 3.606693224601 1.419670715907 15.994914619570
O -12.411705821672 4.635789959189 6.267767823191 15.994914619570
O -5.454706219215 6.452766137839 0.686134903844 15.994914619570
O -7.127124338281 8.320241023924 4.990543281244 15.994914619570
H 0.582309522094 3.035481739388 6.804060340972 1.007825032230
O -1.568140831448 -0.086597860479 5.764954425852 15.994914619570
H -9.133357919709 -10.869879779083 -0.536709560045 1.007825032230
H -9.969421650142 -7.717607905383 0.119653912866 1.007825032230
H -0.742193338251 -11.405002600852 1.269942893711 1.007825032230
H -5.830185891411 -0.513394098348 3.525478336837 1.007825032230
H 1.822062587649 -4.630785062017 1.233535561533 1.007825032230
H -2.356957627760 2.984155488595 1.752439784369 1.007825032230
H -0.626630519615 5.578600125255 2.955513937747 1.007825032230
H -10.464488323670 -2.510489602020 7.062750646893 1.007825032230
H -11.622842190661 0.396153273496 8.421903706547 1.007825032230
H -8.481414860354 0.212993525479 7.271386529094 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00293 B = 0.00181 C = 0.00150 [cm^-1]
Rotational constants: A = 87.91675 B = 54.30379 C = 45.03662 [MHz]
Nuclear repulsion = 4155.352768805661981
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 937827
Total Blocks = 6555
Max Points = 256
Max Functions = 317
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.462 GiB; user supplied 6.538 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 8
Memory [MiB]: 6694
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 33.8812
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.462 [GiB].
Minimum eigenvalue in the overlap matrix is 8.6967712844E-04.
Reciprocal condition number of the overlap matrix is 1.2293973751E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2702.94351029027757 -2.70294e+03 0.00000e+00
@DF-RKS iter 1: -2701.21630467776549 1.72721e+00 4.76664e-03 DIIS/ADIIS
@DF-RKS iter 2: -2683.95724604894440 1.72591e+01 9.01609e-03 DIIS/ADIIS
@DF-RKS iter 3: -2658.55716409497199 2.54001e+01 1.11135e-02 DIIS/ADIIS
@DF-RKS iter 4: -2703.22626178643577 -4.46691e+01 1.90466e-03 DIIS/ADIIS
@DF-RKS iter 5: -2703.51086914170264 -2.84607e-01 1.07381e-03 DIIS/ADIIS
@DF-RKS iter 6: -2703.61754704994792 -1.06678e-01 6.43500e-04 DIIS/ADIIS
@DF-RKS iter 7: -2703.65530481684800 -3.77578e-02 4.39998e-04 DIIS/ADIIS
@DF-RKS iter 8: -2703.67895577581248 -2.36510e-02 1.44467e-04 DIIS/ADIIS
@DF-RKS iter 9: -2703.68082324328816 -1.86747e-03 6.79186e-05 DIIS
@DF-RKS iter 10: -2703.68133758382010 -5.14341e-04 2.29295e-05 DIIS
@DF-RKS iter 11: -2703.68139138343531 -5.37996e-05 6.47798e-06 DIIS
@DF-RKS iter 12: -2703.68139552602906 -4.14259e-06 2.64775e-06 DIIS
@DF-RKS iter 13: -2703.68139644807479 -9.22046e-07 8.51110e-07 DIIS
@DF-RKS iter 14: -2703.68139679632304 -3.48248e-07 3.47633e-07 DIIS
@DF-RKS iter 15: -2703.68139712155926 -3.25236e-07 1.90278e-07 DIIS
@DF-RKS iter 16: -2703.68139744758537 -3.26026e-07 1.94029e-07 DIIS
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PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176200}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Monday, 21 October 2024 12:37PM
Process ID: 172
Host: openff-qca-qm-jw-phos-556766d647-5bx56
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 16.0 GiB
Threads: 8
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.023429608229499, -8.292573119777654, -2.1740793095261832, -6.194348498119109,
-7.91975232960298, -0.35196631151958957, -5.485397227165126, -9.917180965559917,
1.0520400432750372, -3.713616780600958, -9.449944406893332, 2.8509404830529497,
-2.5217025607181283, -7.310310085802639, 3.411782123076947, -3.228542178726002,
-5.349064785859446, 1.9391136966551674, -5.111797723554686, -5.537382833113009,
0.056541065801982496, -5.524497712789145, -3.230030930404834, -1.0845561653400744,
-3.911308814637824, -1.7091874678732104, 0.08773480560041558, -2.4667832560417455,
-2.865166618280381, 1.934920099223517, -0.5578906286519102, -1.6392347954675612,
3.612154468117803, -0.13298154362932454, -2.999064579786984, 5.107339099811929,
1.9427069632088165, -0.9580192725094604, 2.2937694787623277, 3.4594496063934486,
-3.168952289532347, 2.003067089792502, 1.585297036291252, -0.07865600220748183,
0.44899732902980893, 2.886891373055828, 1.0485622058699642, 4.2026548280173595,
3.516216718326743, -0.24585815343112669, 6.378998221931948, 5.642774355025553,
1.1299918079837188, 8.699643820434416, 5.797013327748337, -1.0625327112169056,
10.594805266078758, 4.196435780269001, 3.493419618495837, 9.584687268627064,
8.036907460155412, 1.61706757930764, 7.120150261663335, 4.430971169914566, 2.217894491971256,
3.435520652648214, 0.4265391230695947, 2.632558244421035, 4.452580715158101,
-0.5498049161139017, 4.338807928495441, 2.28513481290106, 1.0746999898318506,
6.345745213718852, 1.5684543400530395, -0.16806745705003112, 8.550599503948469,
-0.3830779589310258, -0.7446371427326255, 6.6197050791934595, -2.8163204804888196,
-1.983087503291643, 6.499557395641207, -5.67276533657238, -1.1764955273544846,
3.4333062260199876, -6.203391872709603, 1.4416392256177186, 2.880215826544356,
-6.069387675321874, -0.5059012636928337, 8.117072493881944, -7.503895667531878,
-4.824893181144088, 6.501101582480032, -5.650473413602085, 1.9539126147496124,
10.336873884421104, -0.98308508705258, -2.64334171918157, 9.46048639028658,
0.6950085881799892, 0.4749044118587675, 3.5729749707268232, 6.289091140013757,
-1.5796729724396956, 0.6209140013989488, 4.558760852870965, -8.405971831195787,
-10.092136714428655, -2.671930614896291, -8.216822152822816, -6.88678358933813,
-3.451797969236495, -3.2008992739783273, -11.089381613173286, 3.992513889561896,
-3.6720981354367828, 0.27688744137254007, -0.33565895666189993, 5.170953157417442,
-2.6340150613212194, 2.3861506244499515, -2.381341810844802, 5.087373807024526,
2.9202188155268947, -0.9546582552626385, 3.1846773856101085, 0.6126085656835091,
1.6720457608939019, 0.8429212817950832, -6.412001669833131, 2.2137453928747766,
3.3356286025951687, -4.198465393208217, 2.5154369271082375, 3.9528326839262244,
-7.493222209912944],
'id': 122268031,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'f5bf3667d1498d5f263fb083947e71849862ec89'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpe65yqy0q_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-556766d647-5bx56
*** at Mon Oct 21 12:37:18 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
8 Threads, 16384 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.023429608229 -8.292573119778 -2.174079309526 14.003074004430
C -6.194348498119 -7.919752329603 -0.351966311520 12.000000000000
N -5.485397227165 -9.917180965560 1.052040043275 14.003074004430
C -3.713616780601 -9.449944406893 2.850940483053 12.000000000000
N -2.521702560718 -7.310310085803 3.411782123077 14.003074004430
C -3.228542178726 -5.349064785859 1.939113696655 12.000000000000
C -5.111797723555 -5.537382833113 0.056541065802 12.000000000000
N -5.524497712789 -3.230030930405 -1.084556165340 14.003074004430
C -3.911308814638 -1.709187467873 0.087734805600 12.000000000000
N -2.466783256042 -2.865166618280 1.934920099224 14.003074004430
C -0.557890628652 -1.639234795468 3.612154468118 12.000000000000
H -0.132981543629 -2.999064579787 5.107339099812 1.007825032230
C 1.942706963209 -0.958019272509 2.293769478762 12.000000000000
O 3.459449606393 -3.168952289532 2.003067089793 15.994914619570
H 1.585297036291 -0.078656002207 0.448997329030 1.007825032230
C 2.886891373056 1.048562205870 4.202654828017 12.000000000000
O 3.516216718327 -0.245858153431 6.378998221932 15.994914619570
P 5.642774355026 1.129991807984 8.699643820434 30.973761998420
O 5.797013327748 -1.062532711217 10.594805266079 15.994914619570
O 4.196435780269 3.493419618496 9.584687268627 15.994914619570
O 8.036907460155 1.617067579308 7.120150261663 15.994914619570
H 4.430971169915 2.217894491971 3.435520652648 1.007825032230
C 0.426539123070 2.632558244421 4.452580715158 12.000000000000
C -0.549804916114 4.338807928495 2.285134812901 12.000000000000
O 1.074699989832 6.345745213719 1.568454340053 15.994914619570
P -0.168067457050 8.550599503948 -0.383077958931 30.973761998420
O -0.744637142733 6.619705079193 -2.816320480489 15.994914619570
P -1.983087503292 6.499557395641 -5.672765336572 30.973761998420
O -1.176495527354 3.433306226020 -6.203391872710 15.994914619570
C 1.441639225618 2.880215826544 -6.069387675322 12.000000000000
O -0.505901263693 8.117072493882 -7.503895667532 15.994914619570
O -4.824893181144 6.501101582480 -5.650473413602 15.994914619570
O 1.953912614750 10.336873884421 -0.983085087053 15.994914619570
O
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 238 | 74 | 0 | 6 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20449 | 0 | 146 | 73 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 5
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{138486731, 138306029, 138306030, 137230744, 137190303}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 10-11-12 176.91
ids :
{137174839}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137174700}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 238 | 80 | 0 | 0 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20449 | 0 | 153 | 66 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 238 | 79 | 0 | 1 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20449 | 6 | 146 | 67 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137174700}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 238 | 75 | 0 | 5 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20449 | 6 | 142 | 71 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 3
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137230744, 137190303, 137868191}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 10-11-12 176.45
ids :
{137174839}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137174700}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 238 | 75 | 0 | 5 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20449 | 6 | 142 | 71 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 3
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137230744, 137190303, 138528271}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 10-11-12 177.88
ids :
{137174839}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137174700}
-------------------------------------
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
|
I'm... not sure why this dataset is so cursed at the moment. Each job takes a huge amount of resources (workers are 16 cores x 32 GB) and still take 1+ hours per job, and even then they're mostly returning errors. I'm concerned that error cycling is now outpacing these failing jobs, so the ones that might complete aren't being reached at all. So I'm temporarily removing the |
|
Oh wow, and we still hit 100+ OOM errors on our workers. I'm seeing a large range of molecule sizes in this dataset. There's nothing scientifically wrong with that, but operationally this gums up our worker deployments, since I need to right-size our resource requests (low utilization AND large numbers of OOM errors both get us in trouble with NRP) but since the whole dataset has a single queue tag, we can't avoid hitting one of these. I'll give this a go with even bigger workers (20 cores x 46 GB) but I think NRP will struggle to deploy those in large numbers. In the future we might initially break up datasets with this much size variance into multiple datasets grouped by molecule size, and then merge them at the end by submitting a new "combined" dataset that's already effectively complete. |
Lifecycle - Error Cycling Report
All errored tasks and services will be restarted.
|
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 238 | 46 | 0 | 34 | 0 | 0 | 0 |
OptimizationRecord current status
| specification | COMPLETE | RUNNING | WAITING | ERROR | CANCELLED | INVALID | DELETED |
|---|---|---|---|---|---|---|---|
| default | 20449 | 15 | 93 | 111 | 0 | 0 | 0 |
OptimizationRecord Error Tracebacks:
Tracebacks (click to expand)
-------------------------------------
count : 48
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137175788, 137175790, 137175793, 137175794, 137175795, 137175796, 137175800,
137175808, 137175821, 137175823, 137175832, 137175838, 137175839, 137176017,
137176019, 137176020, 137176027, 137176028, 137176030, 137176038, 137176039,
137176040, 137176060, 137176062, 137176066, 137176067, 137176070, 137176071,
137176074, 137176082, 137176084, 137176092, 137176099, 137176100, 137176102,
137176108, 137176112, 137176114, 137176126, 137176130, 137176134, 137176138,
137176143, 137176144, 137176145, 137176152, 137176153, 137176155}
-------------------------------------
-------------------------------------
count : 18
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault!
ids :
{137176077, 137176079, 137176080, 137176083, 137176085, 137176088, 137176089,
137176090, 137176094, 137176095, 137176098, 137176105, 137176107, 137176109,
137176110, 137176115, 137176128, 137176141}
-------------------------------------
-------------------------------------
count : 16
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.
ids :
{137175673, 137190303, 137230744, 137589884, 137868191, 138112638, 138121478,
138252264, 138261902, 138306029, 138329292, 138334756, 138430410, 138495987,
138528271, 138531003}
-------------------------------------
-------------------------------------
count : 2
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 695, in optimizeGeometry
self.step()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 467, in step
self.checkCoordinateSystem(recover=True, cartesian=LastForce)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 216, in checkCoordinateSystem
raise ValueError("Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates")
ValueError: Cannot continue a constrained optimization; please implement constrained optimization in Cartesian coordinates
ids :
{137175778, 137174700}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 24 October 2024 09:17PM
Process ID: 10488
Host: openff-qca-qm-jw-phos-dc7495cbc-5hjmm
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.247079940915512, -9.642347150130664, 0.388512344015132, -5.7674204846607875,
-8.934929990829863, 0.7340975793337056, -3.9012140648975664, -10.420180780948215,
-0.1789489006710256, -1.50420210812833, -9.561507398473466, 0.09600644223428938,
-0.6783391770474929, -7.44272802677234, 1.1845037546063988, -2.5899823069645693,
-6.0343303513007, 2.13983570144076, -5.171663388572606, -6.658505539655338,
1.960722484164976, -6.656680570788134, -4.838518036603746, 3.075606170455412,
-5.017408845796029, -3.1293445231506514, 3.9110024741806675, -2.5119449032910084,
-3.7996216646080394, 3.439972170435797, -0.21582824359052608, -2.3343206320572767,
4.157425686462256, 1.085991337560609, -3.6467544033266823, 5.0979909761630555,
1.1241043001734599, -1.106697456732295, 1.899518057041864, 2.840186496461623,
-2.723798298578128, 0.5943569038871327, -0.36198101738349936, -0.4675835981705147,
0.588666804089899, 2.372811392581586, 1.1812497345202226, 3.2421789249907724,
4.466984368274085, 0.2857177275294974, 4.598352770373683, 7.004453162241019,
2.52772822659561, 5.187164449869413, 9.152628039889823, 0.7092335415299835,
5.908672208155412, 5.9374977785533725, 4.1633108409269575, 7.347725236410499,
7.247260920659418, 3.8782320882086636, 2.605408214508554, 2.9310128354418143,
2.657018755619319, 1.892154058381588, 0.18242649295137944, 1.9993645059740333,
4.996787571014878, -1.8520472310284202, 3.680861410829554, 3.8004967737841606,
-3.993789264811935, 3.7931748307270867, 5.453604759701852, -6.5380415521532855,
5.542334994033358, 4.790616894367374, -8.340564790081727, 3.1416876935442386,
3.7202171207170953, -11.226814422839118, 2.792207203222332, 2.582312467098572,
-12.290429079417207, 0.8722231009070107, 4.91647401514634, -12.545583747727129,
2.102314774370436, 7.270142263899885, -11.20768524783487, 1.1752114096630237,
0.24825776804430408, -12.749239179990964, 5.207692364839948, 2.712936913243631,
-5.941061700335526, 7.333250775364805, 2.656375875070219, -7.548706563470143,
6.389803397047923, 7.3089898906361, 0.9950435714192409, 2.8148813491129925,
6.704502466857486, -1.054409188397241, -0.39952874859706444, 5.727456158817026,
-8.56910958123741, -11.503876165916054, 0.1323703321767244, -9.523252060038745,
-8.61704059614213, 1.3783020229775085, -0.049800413148281174, -10.788587129793596,
-0.6992422656242386, -5.490296662253115, -1.3577989185523212, 4.834588785232818,
2.2229609468189127, -4.44719408654026, 0.7523765086853476, -2.431701751017275,
2.9038507636077435, 1.9636523798403376, -1.071530291882131, 5.568555475648022,
3.4771132035324124, -13.412424865317876, 0.7584294244633664, 8.607632493147149,
-13.732192240273207, 3.802683117726584, 7.114570778817299, -10.69839456551852,
2.7096019904444204, 8.01082357851666],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmp19kfd0qn_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-5hjmm
*** at Thu Oct 24 21:17:53 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.247079940916 -9.642347150131 0.388512344015 14.003074004430
C -5.767420484661 -8.934929990830 0.734097579334 12.000000000000
N -3.901214064898 -10.420180780948 -0.178948900671 14.003074004430
C -1.504202108128 -9.561507398473 0.096006442234 12.000000000000
N -0.678339177047 -7.442728026772 1.184503754606 14.003074004430
C -2.589982306965 -6.034330351301 2.139835701441 12.000000000000
C -5.171663388573 -6.658505539655 1.960722484165 12.000000000000
N -6.656680570788 -4.838518036604 3.075606170455 14.003074004430
C -5.017408845796 -3.129344523151 3.911002474181 12.000000000000
N -2.511944903291 -3.799621664608 3.439972170436 14.003074004430
C -0.215828243591 -2.334320632057 4.157425686462 12.000000000000
H 1.085991337561 -3.646754403327 5.097990976163 1.007825032230
C 1.124104300173 -1.106697456732 1.899518057042 12.000000000000
O 2.840186496462 -2.723798298578 0.594356903887 15.994914619570
H -0.361981017383 -0.467583598171 0.588666804090 1.007825032230
C 2.372811392582 1.181249734520 3.242178924991 12.000000000000
O 4.466984368274 0.285717727529 4.598352770374 15.994914619570
P 7.004453162241 2.527728226596 5.187164449869 30.973761998420
O 9.152628039890 0.709233541530 5.908672208155 15.994914619570
O 5.937497778553 4.163310840927 7.347725236410 15.994914619570
O 7.247260920659 3.878232088209 2.605408214509 15.994914619570
H 2.931012835442 2.657018755619 1.892154058382 1.007825032230
C 0.182426492951 1.999364505974 4.996787571015 12.000000000000
C -1.852047231028 3.680861410830 3.800496773784 12.000000000000
O -3.993789264812 3.793174830727 5.453604759702 15.994914619570
P -6.538041552153 5.542334994033 4.790616894367 30.973761998420
O -8.340564790082 3.141687693544 3.720217120717 15.994914619570
P -11.226814422839 2.792207203222 2.582312467099 30.973761998420
O -12.290429079417 0.872223100907 4.916474015146 15.994914619570
C -12.545583747727 2.102314774370 7.270142263900 12.000000000000
O -11.207685247835 1.175211409663 0.248257768044 15.994914619570
O -12.749239179991 5.207692364840 2.712936913244 15.994914619570
O -5.941061700336 7.333250775365 2.656375875070 15.994914619570
O -7.548706563470 6.389803397048 7.308989890636 15.994914619570
H 0.995043571419 2.814881349113 6.704502466857 1.007825032230
O -1.054409188397 -0.399528748597 5.727456158817 15.994914619570
H -8.569109581237 -11.503876165916 0.132370332177 1.007825032230
H -9.523252060039 -8.617040596142 1.378302022978 1.007825032230
H -0.049800413148 -10.788587129794 -0.699242265624 1.007825032230
H -5.490296662253 -1.357798918552 4.834588785233 1.007825032230
H 2.222960946819 -4.447194086540 0.752376508685 1.007825032230
H -2.431701751017 2.903850763608 1.963652379840 1.007825032230
H -1.071530291882 5.568555475648 3.477113203532 1.007825032230
H -13.412424865318 0.758429424463 8.607632493147 1.007825032230
H -13.732192240273 3.802683117727 7.114570778817 1.007825032230
H -10.698394565519 2.709601990444 8.010823578517 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.00302 B = 0.00183 C = 0.00148 [cm^-1]
Rotational constants: A = 90.54473 B = 54.85907 C = 44.36024 [MHz]
Nuclear repulsion = 4134.379981865575246
Charge = -4
Multiplicity = 1
Electrons = 268
Nalpha = 134
Nbeta = 134
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DZVP
Blend: DZVP
Number of shells: 226
Number of basis functions: 488
Number of Cartesian functions: 520
Spherical Harmonics?: true
Max angular momentum: 2
==> DFT Potential <==
=> LibXC <=
Version 6.2.2
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: B3LYP-D3BJ2B <=
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> LibXC Density Thresholds <==
XC_HYB_GGA_XC_B3LYP: 1.00E-15
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = NONE
Nuclear Scheme = TREUTLER
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 939224
Total Blocks = 6558
Max Points = 256
Max Functions = 318
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DZVP AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 3, 5, 8, 10 entry N line 252 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 192 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 12 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 312 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
atoms 18, 26, 28 entry P line 814 file /opt/conda/envs/qcfractal/share/psi4/basis/dgauss-dzvp-mix.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 3.417 GiB; user supplied 18.685 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 16
Memory [MiB]: 19133
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 35.0645
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DZVP AUX)
Blend: DGAUSS-DZVP-MIX
Number of shells: 923
Number of basis functions: 2847
Number of Cartesian functions: 3398
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 5.315 [GiB].
Minimum eigenvalue in the overlap matrix is 9.4619347915E-04.
Reciprocal condition number of the overlap matrix is 1.3402837034E-04.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 488 488
-------------------------
Total 488 488
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -2702.94587766960058 -2.70295e+03 0.00000e+00
@DF-RKS iter 1: -2701.22785152832012 1.71803e+00 4.76023e-03 ADIIS/DIIS
@DF-RKS iter 2: -2684.00626931600254 1.72216e+01 9.00425e-03 ADIIS/DIIS
@DF-RKS iter 3: -2658.31108002101428 2.56952e+01 1.11643e-02 ADIIS/DIIS
@DF-RKS iter 4: -2703.22356256952526 -4.49125e+01 1.91859e-03 ADIIS/DIIS
@DF-RKS iter 5: -2703.51243493943866 -2.88872e-01 1.07885e-03 ADIIS/DIIS
@DF-RKS iter 6: -2703.62050786413465 -1.08073e-01 6.49970e-04 ADIIS/DIIS
@DF-RKS iter 7: -2703.65751113688748 -3.70033e-02 4.50355e-04 ADIIS/DIIS
@DF-RKS iter 8: -2703.68228512551786 -2.47740e-02 1.47183e-04 ADIIS/DIIS
@DF-RKS iter 9: -2703.68425915278340 -1.97403e-03 6.90841e-05 DIIS
@DF-RKS iter 10: -2703.68478444340917 -5.25291e-04 2.22794e-05 DIIS
@DF-RKS iter 11: -2703.68483433769097 -4.98943e-05 6.42294e-06 DIIS
@DF-RKS iter 12: -2703.68483813750345 -3.79981e-06 2.65654e-06 DIIS
@DF-RKS iter 13: -2703.68483885158230 -7.14079e-07 8.25618e-07 DIIS
@DF-RKS iter 14: -2703.68483895849704 -1.06915e-07 2.89504e-07 DIIS
@DF-RKS iter 15: -2703.68483901129775 -5.28007e-08 9.87097e-08 DIIS
@DF-RKS iter 16: -2703.68483905707717 -4.57794e-08 6.56355e-08 DIIS
@DF-RKS iter 17: -2703.68483910202758 -4.49504e-08 5.25075e-08 DIIS
@DF-RKS iter 18: -2703.68483917214508 -7.01175e-08 5.57075e-08 DIIS
@DF-RKS iter 19: -2703.68483917656567 -4.42060e-09 5.13166e-08 DIIS
@DF-RKS iter 20: -2703.68483921702318 -4.04575e-08 5.44668e-08 DIIS
@DF-RKS iter 21: -2703.68483924717384 -3.01507e-08 5.43324e-08 DIIS
@DF-RKS iter 22: -2703.68483891912456 3.28049e-07 7.26624e-08 DIIS
@DF-RKS iter 23: -2703.68483879562291 1.23502e-07 9.13815e-08 DIIS
@DF-RKS iter 24: -2703.68483871652461 7.90983e-08 1.57486e-07 DIIS
@DF-RKS iter 25: -2703.68483830641298 4.10112e-07 7.36469e-07 DIIS
@DF-RKS iter 26: -2703.68483831155345 -5.14046e-09 7.37377e-07 DIIS
@DF-RKS iter 27: -2703.68483830653577 5.01768e-09 7.38991e-07 DIIS
@DF-RKS iter 28: -2703.68483833966684 -3.31311e-08 6.45089e-07 DIIS
@DF-RKS iter 29: -2703.68483850939629 -1.69729e-07 2.00762e-07 DIIS
@DF-RKS iter 30: -2703.68483845339233 5.60040e-08 3.71056e-07 DIIS
@DF-RKS iter 31: -2703.68483838245584 7.09365e-08 4.75981e-07 DIIS
@DF-RKS iter 32: -2703.68483857604679 -1.93591e-07 6.24947e-08 DIIS
@DF-RKS iter 33: -2703.68483843556396 1.40483e-07 1.00760e-07 DIIS
@DF-RKS iter 34: -2703.68483838446446 5.10995e-08 6.66901e-08 DIIS
@DF-RKS iter 35: -2703.68483838125121 3.21324e-09 2.39207e-08 DIIS
@DF-RKS iter 36: -2703.68483833144955 4.98017e-08 1.28718e-07 DIIS
@DF-RKS iter 37: -2703.68483830939249 2.20571e-08 1.29251e-07 DIIS
@DF-RKS iter 38: -2703.68483826325837 4.61341e-08 1.84946e-07 DIIS
@DF-RKS iter 39: -2703.68483809825102 1.65007e-07 4.10314e-07 DIIS
@DF-RKS iter 40: -2703.68483832608172 -2.27831e-07 7.33070e-08 DIIS
@DF-RKS iter 41: -2703.68483832071388 5.36784e-09 7.64518e-08 DIIS
@DF-RKS iter 42: -2703.68483834350400 -2.27901e-08 5.97442e-08 DIIS
@DF-RKS iter 43: -2703.68483834609378 -2.58979e-09 6.51616e-08 DIIS
@DF-RKS iter 44: -2703.68483835066490 -4.57112e-09 6.61832e-08 DIIS
@DF-RKS iter 45: -2703.68483833429309 1.63718e-08 5.96987e-08 DIIS
@DF-RKS iter 46: -2703.68483830480227 2.94908e-08 8.22529e-08 DIIS
@DF-RKS iter 47: -2703.68483830725108 -2.44881e-09 7.72861e-08 DIIS
@DF-RKS iter 48: -2703.68483829799425 9.25684e-09 8.72485e-08 DIIS
@DF-RKS iter 49: -2703.68483817736296 1.20631e-07 2.51424e-07 DIIS
@DF-RKS iter 50: -2703.68483832892298 -1.51560e-07 6.27716e-08 DIIS
@DF-RKS iter 51: -2703.68483832874699 1.75987e-10 6.47644e-08 DIIS
@DF-RKS iter 52: -2703.68483833149685 -2.74986e-09 6.61415e-08 DIIS
@DF-RKS iter 53: -2703.68483833208620 -5.89353e-10 6.50440e-08 DIIS
@DF-RKS iter 54: -2703.68483835637335 -2.42871e-08 8.66145e-08 DIIS
@DF-RKS iter 55: -2703.68483835737834 -1.00499e-09 8.00076e-08 DIIS
@DF-RKS iter 56: -2703.68483836282485 -5.44651e-09 8.70524e-08 DIIS
@DF-RKS iter 57: -2703.68483834979224 1.30326e-08 6.97700e-08 DIIS
@DF-RKS iter 58: -2703.68483835953521 -9.74296e-09 8.45649e-08 DIIS
@DF-RKS iter 59: -2703.68483836696078 -7.42557e-09 9.75469e-08 DIIS
@DF-RKS iter 60: -2703.68483826913098 9.78298e-08 1.54216e-07 DIIS
@DF-RKS iter 61: -2703.68483803969730 2.29434e-07 4.43228e-07 DIIS
@DF-RKS iter 62: -2703.68483829758725 -2.57890e-07 1.02824e-07 DIIS
@DF-RKS iter 63: -2703.68483827226237 2.53249e-08 1.36777e-07 DIIS
@DF-RKS iter 64: -2703.68483828495391 -1.26915e-08 1.19661e-07 DIIS
@DF-RKS iter 65: -2703.68483825612748 2.88264e-08 1.58819e-07 DIIS
@DF-RKS iter 66: -2703.68483825213889 3.98859e-09 1.63291e-07 DIIS
@DF-RKS iter 67: -2703.68483831355024 -6.14114e-08 7.57452e-08 DIIS
@DF-RKS iter 68: -2703.68483831721778 -3.66754e-09 7.41776e-08 DIIS
@DF-RKS iter 69: -2703.68483829343904 2.37787e-08 1.12035e-07 DIIS
@DF-RKS iter 70: -2703.68483838944712 -9.60081e-08 1.58431e-07 DIIS
@DF-RKS iter 71: -2703.68483832944412 6.00030e-08 7.42535e-08 DIIS
@DF-RKS iter 72: -2703.68483832290713 6.53699e-09 7.66263e-08 DIIS
@DF-RKS iter 73: -2703.68483831701406 5.89307e-09 8.26465e-08 DIIS
@DF-RKS iter 74: -2703.68483832120955 -4.19550e-09 7.91229e-08 DIIS
@DF-RKS iter 75: -2703.68483833250139 -1.12918e-08 7.79951e-08 DIIS
@DF-RKS iter 76: -2703.68483833629580 -3.79441e-09 7.95590e-08 DIIS
@DF-RKS iter 77: -2703.68483841122907 -7.49333e-08 2.01795e-07 DIIS
@DF-RKS iter 78: -2703.68483837252825 3.87008e-08 1.06880e-07 DIIS
@DF-RKS iter 79: -2703.68483837802796 -5.49971e-09 1.02287e-07 DIIS
@DF-RKS iter 80: -2703.68483838707834 -9.05038e-09 1.47979e-07 DIIS
@DF-RKS iter 81: -2703.68483847228708 -8.52087e-08 3.26987e-07 DIIS
@DF-RKS iter 82: -2703.68483835979259 1.12494e-07 1.16712e-07 DIIS
@DF-RKS iter 83: -2703.68483837884105 -1.90485e-08 1.55315e-07 DIIS
@DF-RKS iter 84: -2703.68483832420361 5.46374e-08 1.09101e-07 DIIS
@DF-RKS iter 85: -2703.68483819990388 1.24300e-07 2.49637e-07 DIIS
@DF-RKS iter 86: -2703.68483835772031 -1.57816e-07 1.13227e-07 DIIS
@DF-RKS iter 87: -2703.68483837354825 -1.58279e-08 1.42730e-07 DIIS
@DF-RKS iter 88: -2703.68483837903250 -5.48425e-09 1.50388e-07 DIIS
@DF-RKS iter 89: -2703.68483837968733 -6.54836e-10 1.51725e-07 DIIS
@DF-RKS iter 90: -2703.68483837843223 1.25510e-09 1.48891e-07 DIIS
@DF-RKS iter 91: -2703.68483837782378 6.08452e-10 1.49641e-07 DIIS
@DF-RKS iter 92: -2703.68483835810594 1.97178e-08 1.07237e-07 DIIS
@DF-RKS iter 93: -2703.68483834728477 1.08212e-08 1.00527e-07 DIIS
@DF-RKS iter 94: -2703.68483834612152 1.16324e-09 9.48216e-08 DIIS
@DF-RKS iter 95: -2703.68483833564642 1.04751e-08 9.14997e-08 DIIS
@DF-RKS iter 96: -2703.68483831506455 2.05819e-08 1.22877e-07 DIIS
@DF-RKS iter 97: -2703.68483821501331 1.00051e-07 2.44069e-07 DIIS
@DF-RKS iter 98: -2703.68483833130722 -1.16294e-07 8.23057e-08 DIIS
@DF-RKS iter 99: -2703.68483832354559 7.76163e-09 8.41553e-08 DIIS
@DF-RKS iter 100: -2703.68483831776530 5.78029e-09 8.55174e-08 DIIS
@DF-RKS iter 101: -2703.68483831726780 4.97494e-10 8.51304e-08 DIIS
@DF-RKS iter 102: -2703.68483826767306 4.95947e-08 1.38733e-07 DIIS
@DF-RKS iter 103: -2703.68483826774082 -6.77574e-11 1.36753e-07 DIIS
@DF-RKS iter 104: -2703.68483828391300 -1.61722e-08 1.10157e-07 DIIS
@DF-RKS iter 105: -2703.68483829303386 -9.12087e-09 9.54935e-08 DIIS
@DF-RKS iter 106: -2703.68483835362986 -6.05960e-08 7.84093e-08 DIIS
@DF-RKS iter 107: -2703.68483835800589 -4.37603e-09 8.45595e-08 DIIS
@DF-RKS iter 108: -2703.68483836155110 -3.54521e-09 9.71914e-08 DIIS
@DF-RKS iter 109: -2703.68483835665165 4.89945e-09 9.21671e-08 DIIS
@DF-RKS iter 110: -2703.68483835089773 5.75392e-09 8.97202e-08 DIIS
@DF-RKS iter 111: -2703.68483833968867 1.12091e-08 8.77134e-08 DIIS
@DF-RKS iter 112: -2703.68483834236258 -2.67391e-09 8.76045e-08 DIIS
@DF-RKS iter 113: -2703.68483833667005 5.69253e-09 8.76190e-08 DIIS
@DF-RKS iter 114: -2703.68483832476841 1.19016e-08 9.36802e-08 DIIS
@DF-RKS iter 115: -2703.68483830383366 2.09347e-08 1.13637e-07 DIIS
@DF-RKS iter 116: -2703.68483825836893 4.54647e-08 1.77961e-07 DIIS
@DF-RKS iter 117: -2703.68483834824883 -8.98799e-08 8.49875e-08 DIIS
@DF-RKS iter 118: -2703.68483841015541 -6.19066e-08 1.76254e-07 DIIS
@DF-RKS iter 119: -2703.68483833733626 7.28191e-08 9.20268e-08 DIIS
@DF-RKS iter 120: -2703.68483833553046 1.80580e-09 9.21078e-08 DIIS
@DF-RKS iter 121: -2703.68483833377104 1.75942e-09 9.29050e-08 DIIS
@DF-RKS iter 122: -2703.68483833341725 3.53793e-10 9.30969e-08 DIIS
@DF-RKS iter 123: -2703.68483833244636 9.70886e-10 9.38047e-08 DIIS
@DF-RKS iter 124: -2703.68483833136952 1.07684e-09 9.40440e-08 DIIS
@DF-RKS iter 125: -2703.68483833279288 -1.42336e-09 9.37915e-08 DIIS
@DF-RKS iter 126: -2703.68483833413347 -1.34060e-09 9.42193e-08 DIIS
@DF-RKS iter 127: -2703.68483826521515 6.89183e-08 1.82685e-07 DIIS
@DF-RKS iter 128: -2703.68483833309574 -6.78806e-08 9.27280e-08 DIIS
@DF-RKS iter 129: -2703.68483840241470 -6.93190e-08 1.60047e-07 DIIS
@DF-RKS iter 130: -2703.68483833588334 6.65314e-08 9.27469e-08 DIIS
@DF-RKS iter 131: -2703.68483833316486 2.71848e-09 9.30602e-08 DIIS
@DF-RKS iter 132: -2703.68483833349228 -3.27418e-10 9.27689e-08 DIIS
@DF-RKS iter 133: -2703.68483834398285 -1.04906e-08 9.39132e-08 DIIS
@DF-RKS iter 134: -2703.68483833442042 9.56243e-09 9.30939e-08 DIIS
@DF-RKS iter 135: -2703.68483833945857 -5.03815e-09 9.31559e-08 DIIS
@DF-RKS iter 136: -2703.68483833519213 4.26644e-09 9.34029e-08 DIIS
@DF-RKS iter 137: -2703.68483833516893 2.31921e-11 9.35956e-08 DIIS
@DF-RKS iter 138: -2703.68483829574552 3.94234e-08 1.41182e-07 DIIS
@DF-RKS iter 139: -2703.68483830556943 -9.82391e-09 1.12143e-07 DIIS
@DF-RKS iter 140: -2703.68483826417514 4.13943e-08 1.54626e-07 DIIS
@DF-RKS iter 141: -2703.68483834200060 -7.78255e-08 7.94934e-08 DIIS
@DF-RKS iter 142: -2703.68483832959419 1.24064e-08 7.65418e-08 DIIS
@DF-RKS iter 143: -2703.68483832829907 1.29512e-09 7.59197e-08 DIIS
@DF-RKS iter 144: -2703.68483834184781 -1.35487e-08 7.79854e-08 DIIS
@DF-RKS iter 145: -2703.68483831567210 2.61757e-08 7.68731e-08 DIIS
@DF-RKS iter 146: -2703.68483832136508 -5.69298e-09 7.21234e-08 DIIS
@DF-RKS iter 147: -2703.68483831237518 8.98990e-09 7.81259e-08 DIIS
@DF-RKS iter 148: -2703.68483838196380 -6.95886e-08 1.24035e-07 DIIS
@DF-RKS iter 149: -2703.68483835103643 3.09274e-08 8.97833e-08 DIIS
@DF-RKS iter 150: -2703.68483833260461 1.84318e-08 8.67554e-08 DIIS
@DF-RKS iter 151: -2703.68483828318949 4.94151e-08 1.49568e-07 DIIS
@DF-RKS iter 152: -2703.68483834643712 -6.32476e-08 1.00688e-07 DIIS
@DF-RKS iter 153: -2703.68483833416576 1.22714e-08 9.45790e-08 DIIS
@DF-RKS iter 154: -2703.68483833489381 -7.28051e-10 9.43938e-08 DIIS
@DF-RKS iter 155: -2703.68483832816628 6.72753e-09 9.42754e-08 DIIS
@DF-RKS iter 156: -2703.68483833056325 -2.39697e-09 9.28504e-08 DIIS
@DF-RKS iter 157: -2703.68483832967058 8.92669e-10 9.25169e-08 DIIS
@DF-RKS iter 158: -2703.68483835200868 -2.23381e-08 1.03108e-07 DIIS
@DF-RKS iter 159: -2703.68483835987308 -7.86440e-09 9.95461e-08 DIIS
@DF-RKS iter 160: -2703.68483834428071 1.55924e-08 8.38439e-08 DIIS
@DF-RKS iter 161: -2703.68483832252423 2.17565e-08 8.30363e-08 DIIS
@DF-RKS iter 162: -2703.68483798284751 3.39677e-07 4.89938e-07 DIIS
@DF-RKS iter 163: -2703.68483831245658 -3.29609e-07 8.09403e-08 DIIS
@DF-RKS iter 164: -2703.68483829844081 1.40158e-08 9.44416e-08 DIIS
@DF-RKS iter 165: -2703.68483827913315 1.93077e-08 1.18325e-07 DIIS
@DF-RKS iter 166: -2703.68483805006326 2.29070e-07 3.82127e-07 DIIS
@DF-RKS iter 167: -2703.68483810037651 -5.03132e-08 3.32836e-07 DIIS
@DF-RKS iter 168: -2703.68483817452579 -7.41493e-08 2.51858e-07 DIIS
@DF-RKS iter 169: -2703.68483804137577 1.33150e-07 3.88947e-07 DIIS
@DF-RKS iter 170: -2703.68483823769202 -1.96316e-07 1.68796e-07 DIIS
@DF-RKS iter 171: -2703.68483834587096 -1.08179e-07 8.30923e-08 DIIS
@DF-RKS iter 172: -2703.68483839008877 -4.42178e-08 1.53467e-07 DIIS
@DF-RKS iter 173: -2703.68483826050579 1.29583e-07 1.45931e-07 DIIS
@DF-RKS iter 174: -2703.68483820944448 5.10613e-08 2.14696e-07 DIIS
@DF-RKS iter 175: -2703.68483816602838 4.34161e-08 2.65774e-07 DIIS
@DF-RKS iter 176: -2703.68483812260865 4.34197e-08 3.10744e-07 DIIS
@DF-RKS iter 177: -2703.68483818934283 -6.67342e-08 2.33465e-07 DIIS
@DF-RKS iter 178: -2703.68483823530869 -4.59659e-08 1.74140e-07 DIIS
@DF-RKS iter 179: -2703.68483808276051 1.52548e-07 3.53810e-07 DIIS
@DF-RKS iter 180: -2703.68483824105215 -1.58292e-07 1.67614e-07 DIIS
@DF-RKS iter 181: -2703.68483815251284 8.85393e-08 2.78933e-07 DIIS
@DF-RKS iter 182: -2703.68483808654946 6.59634e-08 3.49381e-07 DIIS
@DF-RKS iter 183: -2703.68483832786433 -2.41315e-07 6.48079e-08 DIIS
@DF-RKS iter 184: -2703.68483835670077 -2.88364e-08 8.58125e-08 DIIS
@DF-RKS iter 185: -2703.68483839057126 -3.38705e-08 1.39523e-07 DIIS
@DF-RKS iter 186: -2703.68483832683205 6.37392e-08 6.49392e-08 DIIS
@DF-RKS iter 187: -2703.68483807788971 2.48942e-07 3.60067e-07 DIIS
@DF-RKS iter 188: -2703.68483814136016 -6.34705e-08 2.93005e-07 DIIS
@DF-RKS iter 189: -2703.68483817042261 -2.90624e-08 2.60195e-07 DIIS
@DF-RKS iter 190: -2703.68483817019660 2.26009e-10 2.62979e-07 DIIS
@DF-RKS iter 191: -2703.68483818231334 -1.21167e-08 2.49471e-07 DIIS
@DF-RKS iter 192: -2703.68483821132531 -2.90120e-08 2.12949e-07 DIIS
@DF-RKS iter 193: -2703.68483824417717 -3.28519e-08 1.69440e-07 DIIS
@DF-RKS iter 194: -2703.68483810229964 1.41878e-07 3.43081e-07 DIIS
@DF-RKS iter 195: -2703.68483813803550 -3.57359e-08 3.05571e-07 DIIS
@DF-RKS iter 196: -2703.68483836969699 -2.31661e-07 1.17791e-07 DIIS
@DF-RKS iter 197: -2703.68483835337747 1.63195e-08 9.33932e-08 DIIS
@DF-RKS iter 198: -2703.68483832894071 2.44368e-08 6.64990e-08 DIIS
@DF-RKS iter 199: -2703.68483831460117 1.43395e-08 7.33852e-08 DIIS
@DF-RKS iter 200: -2703.68483831607909 -1.47793e-09 7.41665e-08 DIIS
PsiException: Could not converge SCF iterations in 200 iterations.
Failed to converge.
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 459, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/schema_wrapper.py", line 618, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/driver.py", line 639, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient
return func(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2679, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2579, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1878, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.
ids :
{137176187}
-------------------------------------
-------------------------------------
count : 1
unknown
geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1461, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8.2 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 24 October 2024 05:57PM
Process ID: 618
Host: openff-qca-qm-jw-phos-dc7495cbc-84z5z
PSIDATADIR: /opt/conda/envs/qcfractal/share/psi4
Memory: 32.0 GiB
Threads: 16
==> Input QCSchema <==
--------------------------------------------------------------------------
{'driver': 'gradient',
'extras': {},
'id': None,
'keywords': {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']},
'model': {'basis': 'dzvp', 'method': 'b3lyp-d3bj'},
'molecule': {'connectivity': [[0, 1, 1.0], [0, 36, 1.0], [0, 37, 1.0], [1, 6, 1.0], [1, 2, 2.0], [2, 3, 1.0],
[3, 4, 2.0], [3, 38, 1.0], [4, 5, 1.0], [5, 9, 1.0], [5, 6, 2.0], [6, 7, 1.0],
[7, 8, 2.0], [8, 9, 1.0], [8, 39, 1.0], [9, 10, 1.0], [10, 35, 1.0], [10, 11, 1.0],
[10, 12, 1.0], [12, 13, 1.0], [12, 14, 1.0], [12, 15, 1.0], [13, 40, 1.0], [15, 16, 1.0],
[15, 21, 1.0], [15, 22, 1.0], [16, 17, 1.0], [17, 18, 1.0], [17, 19, 1.0], [17, 20, 2.0],
[22, 23, 1.0], [22, 34, 1.0], [22, 35, 1.0], [23, 24, 1.0], [23, 41, 1.0], [23, 42, 1.0],
[24, 25, 1.0], [25, 26, 1.0], [25, 32, 1.0], [25, 33, 2.0], [26, 27, 1.0], [27, 28, 1.0],
[27, 30, 1.0], [27, 31, 2.0], [28, 29, 1.0], [29, 43, 1.0], [29, 44, 1.0],
[29, 45, 1.0]],
'extras': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]'},
'fix_com': True,
'fix_orientation': True,
'fix_symmetry': 'c1',
'geometry': [-8.647050736835158, -9.063963345719927, -0.18339177722116562, -6.238411203901101,
-8.622211864410406, 0.6698823545185321, -4.468758632379605, -10.458643061410172,
0.5527182134432326, -2.1237939157118975, -9.879322874674015, 1.4066001819647123,
-1.284268637377904, -7.717409813798327, 2.3918982946808685, -3.1040669815749276,
-5.922911069824746, 2.496762966546452, -5.604170804503659, -6.240155262000721,
1.64813948821263, -6.994138452271073, -4.066156162305044, 1.9702271074466517,
-5.386700485831308, -2.4491789679409353, 3.016681247719529, -3.0078103413510062,
-3.4997399106558476, 3.4120726111948576, -0.7225957247853507, -2.1781149187148277,
4.399626768679998, 0.30250826436750416, -3.5443384594859513, 5.568853499178391,
1.0066042965798327, -1.1976366042414435, 2.2885276610262393, 2.7198914205816167,
-3.0325512238991625, 1.3225706025752941, -0.226685696169105, -0.5052890054496809,
0.758249447735785, 2.284509274192257, 1.0521515008874802, 3.657749408099575,
4.106188417281836, 0.1267216184874579, 5.321005030080859, 6.952340080257701,
2.0607224272734688, 5.731989690238774, 8.703411225729678, 0.13986243164251,
7.024144041813302, 6.004144144662965, 4.25424927422322, 7.3891221509529, 7.606041889165749,
2.7845646180599792, 2.982080804844993, 3.125231786148357, 2.3923208171637467,
2.311138043116526, -0.05263599203041179, 2.1546920714111555, 5.055052915730478,
-1.7409428433684921, 3.918345250428795, 3.498816542246733, -3.896585664458401,
4.675003573805844, 4.94498547536551, -6.253599975788054, 6.13560776424127,
3.4081564198279564, -8.329380904358313, 3.729783891162693, 3.5458068743373046,
-11.420868680496065, 3.3676311635119776, 3.908611755561232, -11.307224404196248,
0.23355572087075419, 4.502592302686925, -10.426097442709278, -0.43661493932511997,
6.940762551568583, -12.786443595297671, 3.6065831969525206, 1.4203980504926883,
-12.411258543416544, 4.635997001495847, 6.268376578179299, -5.45497274129763,
6.451563429732935, 0.684950975510059, -7.127208721979717, 8.320481348719769,
4.988775386323183, 0.5821144824767219, 3.035694498636148, 6.804031373963298,
-1.5683223772527823, -0.08637814196270602, 5.764986470459564, -9.133309290040348,
-10.869963002970243, -0.536633181395679, -9.96951895143244, -7.717790152853355,
0.11997075112025596, -0.7419688607516998, -11.404525922495221, 1.26932300314163,
-5.830606869125002, -0.513357180592453, 3.5255441940914656, 1.8220277046366649,
-4.630952142110197, 1.234268416787927, -2.3567023402190634, 2.984162767224804,
1.7520899549988784, -0.6264972725229232, 5.5786178171668315, 2.9552304834507095,
-10.464204808983764, -2.5104774777539998, 7.063236951415795, -11.622222267008757,
0.3962133142820626, 8.422587781578114, -8.481022346080648, 0.21294434135139684,
7.2714340517283285],
'id': 122268029,
'identifiers': {'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:39][c:4]1[n:5][c:6]2[c:7]([c:2]([n:3]1)[N:1]([H:37])[H:38])[N:8]=[C:9]([N:10]2[C@:11]3([C@:13]([C@:16]([C@@:23]([O:36]3)([H:35])[C:24]([H:42])([H:43])[O:25][P:26](=[O:34])([O-:33])[O:27][P:28](=[O:32])([O-:31])[O:29][C:30]([H:44])([H:45])[H:46])([H:22])[O:17][P:18](=[O:21])([O-:19])[O-:20])([H:15])[O:14][H:41])[H:12])[H:40]',
'molecular_formula': 'C11H14N5O13P3',
'molecule_hash': 'c45892ef26fa19ed6144f82d70118ace200f4215'},
'molecular_charge': -4.0,
'molecular_multiplicity': 1,
'name': 'C11H14N5O13P3',
'provenance': {'creator': 'QCElemental',
'routine': 'qcelemental.molparse.from_schema',
'version': '0.27.1'},
'schema_name': 'qcschema_molecule',
'schema_version': 2,
'symbols': ['N', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'H', 'C', 'O', 'H', 'C', 'O', 'P', 'O',
'O', 'O', 'H', 'C', 'C', 'O', 'P', 'O', 'P', 'O', 'C', 'O', 'O', 'O', 'O', 'H', 'O', 'H', 'H',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'],
'validated': True},
'protocols': {},
'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'},
'schema_name': 'qcschema_input',
'schema_version': 1}
--------------------------------------------------------------------------
Scratch directory: /fscratch/tmpk7vag0vm_psi_scratch/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on openff-qca-qm-jw-phos-dc7495cbc-84z5z
*** at Thu Oct 24 17:57:18 2024
=> Loading Basis Set <=
Name: DZVP
Role: ORBITAL
Keyword: BASIS
atoms 1, 3, 5, 8, 10 entry N line 112 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 2, 4, 6-7, 9, 11, 13, 16, 23-24, 30 entry C line 89 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 12, 15, 22, 35, 37-46 entry H line 11 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 14, 17, 19-21, 25, 27, 29, 31-34, 36 entry O line 135 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
atoms 18, 26, 28 entry P line 324 file /opt/conda/envs/qcfractal/share/psi4/basis/dzvp.gbs
=> B3LYP-D3(BJ): Empirical Dispersion <=
Grimme's -D3 (BJ-damping) Dispersion Correction
Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456
s6 = 1.000000
s8 = 1.988900
a1 = 0.398100
a2 = 4.421100
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
16 Threads, 32768 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = -4, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N -8.647050736835 -9.063963345720 -0.183391777221 14.003074004430
C -6.238411203901 -8.622211864410 0.669882354519 12.000000000000
N -4.468758632380 -10.458643061410 0.552718213443 14.003074004430
C -2.123793915712 -9.879322874674 1.406600181965 12.000000000000
N -1.284268637378 -7.717409813798 2.391898294681 14.003074004430
C -3.104066981575 -5.922911069825 2.496762966546 12.000000000000
C -5.604170804504 -6.240155262001 1.648139488213 12.000000000000
N -6.994138452271 -4.066156162305 1.970227107447 14.003074004430
C -5.386700485831 -2.449178967941 3.016681247720 12.000000000000
N -3.007810341351 -3.499739910656 3.412072611195 14.003074004430
C -0.722595724785 -2.178114918715 4.399626768680 12.000000000000
H 0.302508264368 -3.544338459486 5.568853499178 1.007825032230
C 1.006604296580 -1.197636604241 2.288527661026 12.000000000000
O 2.719891420582 -3.032551223899 1.322570602575 15.994914619570
H -0.226685696169 -0.505289005450 0.758249447736 1.007825032230
C 2.284509274192 1.052151500887 3.657749408100 12.000000000000
O 4.106188417282 0.126721618487 5.321005030081 15.994914619570
P 6.952340080258 2.060722427273 5.731989690239 30.973761998420
O 8.703411225730 0.139862431643 7.024144041813 15.994914619570
O 6.004144144663 4.254249274223 7.389122150953 15.994914619570
O 7.606041889166 2.784564618060 2.982080804845 15.994914619570
H 3.125231786148 2.392320817164 2.311138043117 1.007825032230
C -0.052635992030 2.154692071411 5.055052915730 12.000000000000
C -1.740942843368 3.918345250429 3.498816542247 12.000000000000
O -3.896585664458 4.675003573806 4.944985475366 15.994914619570
P -6.253599975788 6.135607764241 3.408156419828 30.973761998420
O -8.329380904358 3.729783891163 3.545806874337 15.994914619570
P -11.420868680496 3.367631163512 3.908611755561 30.973761998420
O -11.307224404196 0.233555720871 4.502592302687 15.994914619570
C -10.426097442709 -0.436614939325 6.940762551569 12.000000000000
O -12.786443595298 3.606583196953 1.420398050493 15.994914619570
O -12.411258543417 4.635997001496 6.268376578179 15.994914619570
O -5.454972741298 6.451563429733 0.684950975510 15.994914619570
O -7.127208721980
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
| version | |
|---|---|
| openff.qcsubmit | 0.53.0 |
| openff.toolkit | 0.16.4 |
| basis_set_exchange | 0.10 |
| qcelemental | 0.28.0 |
| rdkit | 2024.09.1 |
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This is a torsion drive dataset generated from the list of SMILES I got from Patrick via Lily. It's currently quite large, as I finally figured out that qcsubmit has a
get_symmetry_groupfunction for providing thesymmetry_groupargument toTorsionIndexer.add_torsion. Thus, for a first pass, I added a torsion drive for each torsion matching the lipid parameters Patrick sent (t2, t3, t4, t45, t46, t50, t95, t123a, t159, and t160). Combining this withworkflow_components.StandardConformerGenerator(max_conformers=10)leads to 5121 conformers. 3 of the provided SMILES also fail to match any of these parameters, so they are currently not included in the dataset. There are also some high negative charges (-5, -4) and a max molecular weight of 785.55, so we may need to do some additional filtering before submission.New Submission Checklist
README.mddescribing the dataset see here for examplesdataset*.json; may feature a compression extension, such as.bz2README.mdTodos